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 19:42:27
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 0.930 0.528 0.109- 19 2.31 14 2.39 3 2.42
2 0.851 0.233 0.427- 4 2.34 13 2.38 20 2.43
3 0.137 0.448 0.195- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.095 0.282 0.333- 18 2.29 2 2.34 7 2.35 8 2.66
5 0.817 0.334 0.026- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.957 0.421 0.518- 8 2.33 13 2.37 24 2.40 11 2.41 9 2.63
7 0.082 0.334 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.200 0.407 0.390- 3 2.31 6 2.33 22 2.38 18 2.61 4 2.66
9 0.831 0.546 0.521- 11 2.36 27 2.36 6 2.63
10 0.772 0.244 0.883- 5 2.37 28 2.39 12 2.40 31 2.45
11 0.060 0.511 0.652- 16 2.36 9 2.36 25 2.41 6 2.41
12 0.013 0.206 0.762- 26 2.35 10 2.40 15 2.53
13 0.902 0.310 0.592- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.445 0.956- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 0.324 0.737- 29 2.34 16 2.38 13 2.40 26 2.50 12 2.53
16 0.097 0.435 0.818- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.423 0.461 0.121- 19 2.30 30 2.33 3 2.35 23 2.50
18 0.364 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.61
19 0.689 0.485 0.209- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.340- 23 2.34 18 2.35 24 2.42 2 2.43
21 0.326 0.318 0.010- 26 2.34 7 2.34 23 2.37 30 2.38
22 0.435 0.438 0.522- 24 2.38 8 2.38 29 2.45 25 2.48 27 2.48
23 0.561 0.346 0.141- 5 2.34 20 2.34 21 2.37 17 2.50
24 0.692 0.430 0.400- 19 2.34 22 2.38 6 2.40 20 2.42
25 0.318 0.555 0.551- 35 1.78 11 2.41 22 2.48 27 2.56
26 0.274 0.232 0.864- 21 2.34 12 2.35 28 2.41 15 2.50
27 0.601 0.517 0.657- 35 1.67 32 2.35 9 2.36 22 2.48 25 2.56
28 0.538 0.210 0.751- 10 2.39 26 2.41 31 2.52
29 0.398 0.328 0.625- 18 2.33 15 2.34 31 2.38 22 2.45
30 0.368 0.427 0.919- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.672 0.326 0.728- 13 2.32 29 2.38 32 2.38 10 2.45 28 2.52
32 0.632 0.437 0.815- 30 2.32 14 2.35 27 2.35 31 2.38
33 0.656 0.697 0.624- 34 0.72
34 0.664 0.710 0.562- 33 0.72
35 0.455 0.580 0.676- 27 1.67 25 1.78
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)
0.930273680 0.528472380 0.108600600
0.851080040 0.233005280 0.427363270
0.136661500 0.448255330 0.195492910
0.094539390 0.282363280 0.332534300
0.817445110 0.333761340 0.026019990
0.956912860 0.421497320 0.517673160
0.081617350 0.333600100 0.136688110
0.199611300 0.407448980 0.390138540
0.830548460 0.545798590 0.520696650
0.771507560 0.244397730 0.882937460
0.060020920 0.510800300 0.651762660
0.013386240 0.205548650 0.761962260
0.902427990 0.310245310 0.592383940
0.864581110 0.444663970 0.955624190
0.137646260 0.323713840 0.736697570
0.097296190 0.435195240 0.818403980
0.423014390 0.460648700 0.121456720
0.364182950 0.292608490 0.421130370
0.689474280 0.484557350 0.208916490
0.643301950 0.312683830 0.340176050
0.325784310 0.317890090 0.009657850
0.435198130 0.438198720 0.522123960
0.561489560 0.346275930 0.141243590
0.692070810 0.429536060 0.400453220
0.317631120 0.554523220 0.551468980
0.274315110 0.231907380 0.864485220
0.600555990 0.517333300 0.656614700
0.538423170 0.209894200 0.751154120
0.397689950 0.327909950 0.624552190
0.368420620 0.427144510 0.918973560
0.671679940 0.326489620 0.727596970
0.632210700 0.436576870 0.815201770
0.655633280 0.696605040 0.623554100
0.663646170 0.709507430 0.562101090
0.455181910 0.579613800 0.676051730
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)
0.93027368 0.52847238 0.10860060
0.85108004 0.23300528 0.42736327
0.13666150 0.44825533 0.19549291
0.09453939 0.28236328 0.33253430
0.81744511 0.33376134 0.02601999
0.95691286 0.42149732 0.51767316
0.08161735 0.33360010 0.13668811
0.19961130 0.40744898 0.39013854
0.83054846 0.54579859 0.52069665
0.77150756 0.24439773 0.88293746
0.06002092 0.51080030 0.65176266
0.01338624 0.20554865 0.76196226
0.90242799 0.31024531 0.59238394
0.86458111 0.44466397 0.95562419
0.13764626 0.32371384 0.73669757
0.09729619 0.43519524 0.81840398
0.42301439 0.46064870 0.12145672
0.36418295 0.29260849 0.42113037
0.68947428 0.48455735 0.20891649
0.64330195 0.31268383 0.34017605
0.32578431 0.31789009 0.00965785
0.43519813 0.43819872 0.52212396
0.56148956 0.34627593 0.14124359
0.69207081 0.42953606 0.40045322
0.31763112 0.55452322 0.55146898
0.27431511 0.23190738 0.86448522
0.60055599 0.51733330 0.65661470
0.53842317 0.20989420 0.75115412
0.39768995 0.32790995 0.62455219
0.36842062 0.42714451 0.91897356
0.67167994 0.32648962 0.72759697
0.63221070 0.43657687 0.81520177
0.65563328 0.69660504 0.62355410
0.66364617 0.70950743 0.56210109
0.45518191 0.57961380 0.67605173
position of ions in cartesian coordinates (Angst):
7.12878024 10.39140526 1.17693294
6.52191145 4.58160612 4.63144687
1.04725074 8.81408938 2.11860749
0.72446480 5.55213741 3.60376067
6.26416362 6.56278260 0.28198540
7.33291894 8.28794395 5.61015863
0.62544191 6.55961213 1.48132459
1.52964135 8.01171004 4.22803279
6.36457590 10.73209226 5.64292498
5.91213958 4.80561700 9.56862282
0.45994631 10.04391738 7.06332140
0.10258010 4.04172366 8.25758312
6.91539593 6.10038456 6.41981878
6.62537150 8.74347211 10.35634781
1.05479706 6.36521761 7.98378311
0.74559043 8.55728752 8.86925672
3.24160157 9.05778145 1.31625805
2.79077036 5.75359000 4.56389931
5.28351036 9.52789963 2.26408232
4.92968717 6.14833342 3.68657630
2.49651775 6.25070463 0.10466463
3.33496679 8.61634525 5.65839311
4.30275065 6.80885824 1.53069351
5.30340782 8.44601050 4.33981566
2.43403904 10.90364553 5.97641272
2.10210412 4.56001800 9.36865110
4.60212061 10.17237641 7.11590422
4.12599059 4.12717064 8.14045250
3.04753786 6.44772614 6.76843447
2.82324405 8.39898521 9.95915540
5.14715055 6.41979805 7.88515754
4.84469382 8.58445465 8.83455353
5.02418339 13.69741456 6.75761791
5.08558697 13.95111555 6.09163566
3.48810449 11.39700411 7.32654837
--------------------------------------------------------------------------------------------------------
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 254498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. 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 1356
Maximum index for augmentation-charges 1467 (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) : 0.5988269E+03 (-0.3891358E+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 = 8998.00662219
-Hartree energ DENC = -12279.45473997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16209756
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00764930
eigenvalues EBANDS = -197.01325871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.82694486 eV
energy without entropy = 598.83459415 energy(sigma->0) = 598.82949462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6875908E+03 (-0.6532013E+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 = 8998.00662219
-Hartree energ DENC = -12279.45473997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16209756
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00202307
eigenvalues EBANDS = -884.60964537
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.76381557 eV
energy without entropy = -88.76179250 energy(sigma->0) = -88.76314122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7343822E+02 (-0.7164734E+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 = 8998.00662219
-Hartree energ DENC = -12279.45473997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16209756
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02579104
eigenvalues EBANDS = -958.02410174
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.20203991 eV
energy without entropy = -162.17624888 energy(sigma->0) = -162.19344290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.3039521E+01 (-0.3020558E+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 = 8998.00662219
-Hartree energ DENC = -12279.45473997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16209756
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02688956
eigenvalues EBANDS = -961.06252415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.24156085 eV
energy without entropy = -165.21467128 energy(sigma->0) = -165.23259766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1544509E+00 (-0.1543657E+00)
number of electron 136.0000031 magnetization 30.2909572
augmentation part -6.9878317 magnetization 27.1084142
Broyden mixing:
rms(total) = 0.25340E+01 rms(broyden)= 0.25338E+01
rms(prec ) = 0.26712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12279.45473997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16209756
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02690776
eigenvalues EBANDS = -961.21695688
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.39601178 eV
energy without entropy = -165.36910401 energy(sigma->0) = -165.38704252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) : 0.4477052E+01 (-0.1568910E+02)
number of electron 136.0000028 magnetization 27.4364136
augmentation part -6.9915020 magnetization 23.9880181
Broyden mixing:
rms(total) = 0.21351E+01 rms(broyden)= 0.21327E+01
rms(prec ) = 0.21984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5206
0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12386.97183411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.92024739
PAW double counting = 6200.89536062 -5641.45338544
entropy T*S EENTRO = -0.01037488
eigenvalues EBANDS = -865.55288852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.91895983 eV
energy without entropy = -160.90858495 energy(sigma->0) = -160.91550154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.1582920E+04 (-0.1470229E+04)
number of electron 136.0000045 magnetization 27.3222029
augmentation part -6.9824377 magnetization 24.3908260
Broyden mixing:
rms(total) = 0.74446E+01 rms(broyden)= 0.73402E+01
rms(prec ) = 0.76305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3726
0.6526 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12417.55554229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.76681798
PAW double counting = 8015.08131221 -7453.98991609
entropy T*S EENTRO = -0.00643745
eigenvalues EBANDS = -2425.69552752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1743.83851923 eV
energy without entropy = -1743.83208178 energy(sigma->0) = -1743.83637341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) : 0.1612362E+04 (-0.4193052E+03)
number of electron 136.0000023 magnetization 22.5954836
augmentation part -7.0467403 magnetization 20.8557423
Broyden mixing:
rms(total) = 0.17669E+01 rms(broyden)= 0.14663E+01
rms(prec ) = 0.14979E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
1.1148 0.4690 0.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12416.43900242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.62490398
PAW double counting = 8116.53900001 -7557.51625997
entropy T*S EENTRO = 0.00810876
eigenvalues EBANDS = -815.53801088
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.47665859 eV
energy without entropy = -131.48476736 energy(sigma->0) = -131.47936151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.3955854E+01 (-0.2333608E+01)
number of electron 136.0000022 magnetization 18.8605798
augmentation part -7.0369991 magnetization 16.4318987
Broyden mixing:
rms(total) = 0.98771E+00 rms(broyden)= 0.96772E+00
rms(prec ) = 0.99031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
1.5781 0.5937 0.5937 0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12458.06779251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.21440736
PAW double counting = 11039.45526242 -10480.93844490
entropy T*S EENTRO = -0.02352558
eigenvalues EBANDS = -777.73801477
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.43251282 eV
energy without entropy = -135.40898724 energy(sigma->0) = -135.42467096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.8065270E+01 (-0.4906650E+00)
number of electron 136.0000022 magnetization 14.1714866
augmentation part -6.9860708 magnetization 12.2667881
Broyden mixing:
rms(total) = 0.74680E+00 rms(broyden)= 0.74577E+00
rms(prec ) = 0.75662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
1.9719 0.9028 0.9028 0.5028 0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.85836072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.04696792
PAW double counting = 12435.18174260 -11877.29386797
entropy T*S EENTRO = -0.02669510
eigenvalues EBANDS = -749.54804391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.49778314 eV
energy without entropy = -143.47108804 energy(sigma->0) = -143.48888477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.8033362E+01 (-0.4304504E+00)
number of electron 136.0000023 magnetization 10.5842761
augmentation part -6.9564361 magnetization 9.4807557
Broyden mixing:
rms(total) = 0.55419E+00 rms(broyden)= 0.55410E+00
rms(prec ) = 0.55940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
2.5775 1.1858 0.0330 0.8518 0.5636 0.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12519.16078884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.79560070
PAW double counting = 13213.51702880 -12656.48394146
entropy T*S EENTRO = -0.00190841
eigenvalues EBANDS = -724.70034401
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.53114473 eV
energy without entropy = -151.52923632 energy(sigma->0) = -151.53050859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.2576141E+01 (-0.1626506E+02)
number of electron 136.0000022 magnetization 10.0769722
augmentation part -6.9682412 magnetization 9.2301518
Broyden mixing:
rms(total) = 0.78580E+00 rms(broyden)= 0.78558E+00
rms(prec ) = 0.84227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
2.5802 1.2535 0.9380 0.5363 0.5363 0.0330 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12532.04013575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.69000457
PAW double counting = 13399.84539737 -12847.20063573
entropy T*S EENTRO = -0.01681991
eigenvalues EBANDS = -701.94721540
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.95500410 eV
energy without entropy = -148.93818420 energy(sigma->0) = -148.94939747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2658
total energy-change (2. order) :-0.4370431E+04 (-0.4104210E+04)
number of electron 136.0000036 magnetization 10.0409691
augmentation part -6.8497048 magnetization 10.3284831
Broyden mixing:
rms(total) = 0.70010E+01 rms(broyden)= 0.68864E+01
rms(prec ) = 0.71655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7659
2.5940 1.2340 0.9526 0.5333 0.5333 0.0330 0.2318 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12532.27369782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.46405927
PAW double counting = 13372.54787004 -12814.98321829
entropy T*S EENTRO = 0.01373468
eigenvalues EBANDS = -5076.32079293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4519.38575370 eV
energy without entropy = -4519.39948838 energy(sigma->0) = -4519.39033193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.4377562E+04 (-0.1915552E+04)
number of electron 136.0000023 magnetization 9.7178129
augmentation part -6.8881251 magnetization 9.5626631
Broyden mixing:
rms(total) = 0.12581E+01 rms(broyden)= 0.75269E+00
rms(prec ) = 0.77568E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.6391 1.0751 1.0410 0.5397 0.5397 0.0330 0.1989 0.0692 0.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12532.37172353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.22466232
PAW double counting = 13393.93628500 -12836.12475998
entropy T*S EENTRO = 0.00623517
eigenvalues EBANDS = -703.13994177
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.82415753 eV
energy without entropy = -141.83039270 energy(sigma->0) = -141.82623592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2667
total energy-change (2. order) :-0.6880791E+04 (-0.6446142E+04)
number of electron 136.0000034 magnetization 9.5494322
augmentation part -6.7464751 magnetization 2.4511019
Broyden mixing:
rms(total) = 0.66128E+01 rms(broyden)= 0.64457E+01
rms(prec ) = 0.67444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
2.7455 1.0267 0.9166 0.5947 0.5947 0.3126 0.0330 0.0641 0.0641 0.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12532.38680604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.99056991
PAW double counting = 13727.43083169 -13169.64836343
entropy T*S EENTRO = 0.01171517
eigenvalues EBANDS = -7580.12631620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7022.61509883 eV
energy without entropy = -7022.62681400 energy(sigma->0) = -7022.61900388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.6880453E+04 (-0.4431727E+03)
number of electron 136.0000023 magnetization 9.0256000
augmentation part -6.8180690 magnetization 4.9444544
Broyden mixing:
rms(total) = 0.13728E+01 rms(broyden)= 0.72194E+00
rms(prec ) = 0.74031E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6118
2.9643 1.1614 0.6566 0.6566 0.5250 0.3034 0.3034 0.0330 0.0644 0.0467
0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12530.73423777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.21414161
PAW double counting = 13778.03034948 -13220.17958452
entropy T*S EENTRO = 0.02110968
eigenvalues EBANDS = -705.18037655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.16247141 eV
energy without entropy = -142.18358109 energy(sigma->0) = -142.16950797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.1561034E+02 (-0.6742278E+01)
number of electron 136.0000023 magnetization 5.9501551
augmentation part -6.9084511 magnetization 5.5526782
Broyden mixing:
rms(total) = 0.46236E+00 rms(broyden)= 0.39731E+00
rms(prec ) = 0.40458E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6978
3.5568 1.0845 0.8930 0.7245 0.7245 0.4696 0.3817 0.3817 0.0330 0.0550
0.0550 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12530.51230117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.51911255
PAW double counting = 14275.67274076 -13718.17254897
entropy T*S EENTRO = 0.00312676
eigenvalues EBANDS = -715.33912577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.77281104 eV
energy without entropy = -157.77593780 energy(sigma->0) = -157.77385330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1452876E+01 (-0.2997204E+02)
number of electron 136.0000023 magnetization 5.1019064
augmentation part -6.9176769 magnetization 5.1180299
Broyden mixing:
rms(total) = 0.49660E+00 rms(broyden)= 0.49403E+00
rms(prec ) = 0.50897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
3.5666 1.3449 0.8118 0.8118 0.6496 0.6496 0.5143 0.2681 0.2681 0.0330
0.0545 0.0545 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12525.56617275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.06437519
PAW double counting = 14519.34151095 -13961.38714713
entropy T*S EENTRO = 0.01361169
eigenvalues EBANDS = -718.65752491
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.22568745 eV
energy without entropy = -159.23929914 energy(sigma->0) = -159.23022468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.7838686E+01 (-0.4551670E+01)
number of electron 136.0000024 magnetization 3.7385457
augmentation part -6.9113901 magnetization 3.8010211
Broyden mixing:
rms(total) = 0.44666E+00 rms(broyden)= 0.44642E+00
rms(prec ) = 0.45281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
4.6039 2.3338 0.9876 0.9876 0.5545 0.5545 0.4653 0.4653 0.2794 0.2794
0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12518.84077785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.78314056
PAW double counting = 14352.97814709 -13794.75417782
entropy T*S EENTRO = 0.02190948
eigenvalues EBANDS = -731.78074397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.06437375 eV
energy without entropy = -167.08628322 energy(sigma->0) = -167.07167690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.3508497E+01 (-0.3532732E+00)
number of electron 136.0000024 magnetization 2.5489758
augmentation part -6.9105100 magnetization 2.5813744
Broyden mixing:
rms(total) = 0.45939E+00 rms(broyden)= 0.45936E+00
rms(prec ) = 0.46845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8584
5.0190 2.4010 0.9315 0.5643 0.5643 0.7465 0.7465 0.6907 0.5065 0.2741
0.2741 0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12508.16806827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.02045711
PAW double counting = 14139.84833159 -13581.34783436
entropy T*S EENTRO = 0.02951877
eigenvalues EBANDS = -744.00877086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.57287035 eV
energy without entropy = -170.60238912 energy(sigma->0) = -170.58270994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.1168704E+01 (-0.1019608E+00)
number of electron 136.0000024 magnetization 1.9789613
augmentation part -6.9115849 magnetization 1.9642047
Broyden mixing:
rms(total) = 0.37441E+00 rms(broyden)= 0.37440E+00
rms(prec ) = 0.38530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9060
5.5008 2.4730 0.9653 0.9653 0.8828 0.8828 0.5571 0.5571 0.5013 0.5013
0.2765 0.2765 0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12506.92033147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.13841989
PAW double counting = 13916.33905141 -13357.74937234
entropy T*S EENTRO = 0.02332005
eigenvalues EBANDS = -745.39023244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.74157479 eV
energy without entropy = -171.76489484 energy(sigma->0) = -171.74934814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.1388446E+01 (-0.7007136E-01)
number of electron 136.0000024 magnetization 1.3184985
augmentation part -6.9096752 magnetization 1.2847765
Broyden mixing:
rms(total) = 0.36178E+00 rms(broyden)= 0.36178E+00
rms(prec ) = 0.37621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
5.9247 2.5817 1.2863 1.2863 1.0464 1.0464 0.5083 0.5083 0.5199 0.5722
0.5722 0.2756 0.2756 0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12503.56184476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.83530090
PAW double counting = 13627.08593398 -13068.52375384
entropy T*S EENTRO = 0.02398914
eigenvalues EBANDS = -749.41345414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.13002064 eV
energy without entropy = -173.15400978 energy(sigma->0) = -173.13801702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1842808E+00 (-0.2390025E-01)
number of electron 136.0000024 magnetization 0.4802291
augmentation part -6.9067932 magnetization 0.4413943
Broyden mixing:
rms(total) = 0.28642E+00 rms(broyden)= 0.28642E+00
rms(prec ) = 0.30346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0312
6.6537 2.5113 1.5304 1.5304 1.3723 0.5326 0.5326 0.7569 0.6402 0.6402
0.6057 0.5475 0.2758 0.2758 0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12497.76426273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46292572
PAW double counting = 13182.64510309 -12624.06219570
entropy T*S EENTRO = 0.02599953
eigenvalues EBANDS = -754.79042976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.31430140 eV
energy without entropy = -173.34030093 energy(sigma->0) = -173.32296791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) : 0.5815150E+01 (-0.1984289E+02)
number of electron 136.0000023 magnetization 0.4879639
augmentation part -6.9150712 magnetization 0.4599986
Broyden mixing:
rms(total) = 0.40690E+00 rms(broyden)= 0.40670E+00
rms(prec ) = 0.41501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
6.7266 2.6039 1.4735 1.4735 1.4064 0.8808 0.5389 0.5389 0.5634 0.5634
0.5682 0.5682 0.3999 0.2759 0.2759 0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12495.98768211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77220599
PAW double counting = 12907.03159571 -12348.61016301
entropy T*S EENTRO = 0.02618229
eigenvalues EBANDS = -750.28128793
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.49915114 eV
energy without entropy = -167.52533343 energy(sigma->0) = -167.50787857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) :-0.3613661E+01 (-0.2424858E+01)
number of electron 136.0000023 magnetization 0.4351888
augmentation part -6.9122155 magnetization 0.4164038
Broyden mixing:
rms(total) = 0.12553E+00 rms(broyden)= 0.12544E+00
rms(prec ) = 0.13331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
6.8943 2.5177 1.5376 1.5376 1.0797 0.7777 0.7777 0.8079 0.6530 0.6530
0.5023 0.5023 0.5192 0.2760 0.2760 0.3540 0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12494.90169169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.76445315
PAW double counting = 12917.76514676 -12359.37181929
entropy T*S EENTRO = 0.02558033
eigenvalues EBANDS = -754.95998534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.11281250 eV
energy without entropy = -171.13839283 energy(sigma->0) = -171.12133927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3003508E+01 (-0.8137852E+00)
number of electron 136.0000024 magnetization 0.1634542
augmentation part -6.9092221 magnetization 0.1535210
Broyden mixing:
rms(total) = 0.27997E+00 rms(broyden)= 0.27981E+00
rms(prec ) = 0.29857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
7.2250 2.3012 1.7116 1.7116 1.3991 0.8477 0.8477 0.7378 0.6181 0.5399
0.4829 0.4829 0.4796 0.4796 0.2760 0.2760 0.3041 0.0330 0.0546 0.0546
0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12494.92228573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78028446
PAW double counting = 12909.17040878 -12350.82795814
entropy T*S EENTRO = 0.02548528
eigenvalues EBANDS = -757.87609580
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.11632017 eV
energy without entropy = -174.14180545 energy(sigma->0) = -174.12481527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.1659521E+00 (-0.1379417E-01)
number of electron 136.0000023 magnetization -0.0922222
augmentation part -6.9085842 magnetization -0.0960608
Broyden mixing:
rms(total) = 0.27040E+00 rms(broyden)= 0.27038E+00
rms(prec ) = 0.28982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
7.5116 2.0631 2.0631 1.9868 0.9617 0.9617 0.9802 0.9802 0.7092 0.5133
0.5133 0.4565 0.4565 0.5228 0.5228 0.2760 0.2760 0.3403 0.0330 0.0546
0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12494.42445379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86025583
PAW double counting = 12787.17813942 -12228.88275528
entropy T*S EENTRO = 0.02598043
eigenvalues EBANDS = -758.41333713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.28227228 eV
energy without entropy = -174.30825271 energy(sigma->0) = -174.29093242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.4430267E+00 (-0.4920161E-02)
number of electron 136.0000023 magnetization -0.2291027
augmentation part -6.9074434 magnetization -0.2294885
Broyden mixing:
rms(total) = 0.26679E+00 rms(broyden)= 0.26679E+00
rms(prec ) = 0.28790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
7.7968 2.4716 2.4716 2.2245 1.1491 1.1491 0.8136 0.8136 0.7385 0.5353
0.5353 0.5320 0.5320 0.5776 0.5776 0.5290 0.2760 0.2760 0.3316 0.0330
0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12493.57316951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95768693
PAW double counting = 12620.81079675 -12062.67296765
entropy T*S EENTRO = 0.02650073
eigenvalues EBANDS = -759.45318223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.72529894 eV
energy without entropy = -174.75179968 energy(sigma->0) = -174.73413252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.6036995E+00 (-0.8644140E-02)
number of electron 136.0000023 magnetization -0.2691679
augmentation part -6.9062630 magnetization -0.2688079
Broyden mixing:
rms(total) = 0.23147E+00 rms(broyden)= 0.23147E+00
rms(prec ) = 0.25212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
7.8720 2.6837 2.6837 2.2245 1.2405 1.2405 0.8274 0.8274 0.6768 0.6768
0.5578 0.5578 0.5080 0.5080 0.6206 0.5211 0.5065 0.2760 0.2760 0.3310
0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12493.20917270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00014988
PAW double counting = 12497.79487362 -11939.51237546
entropy T*S EENTRO = 0.02675616
eigenvalues EBANDS = -759.31594107
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12159944 eV
energy without entropy = -174.14835560 energy(sigma->0) = -174.13051816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.1815957E+01 (-0.2785242E+00)
number of electron 136.0000023 magnetization -0.2652619
augmentation part -6.9084722 magnetization -0.2700283
Broyden mixing:
rms(total) = 0.14009E+00 rms(broyden)= 0.13996E+00
rms(prec ) = 0.15343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
7.8731 2.7281 2.7281 2.3200 1.2866 1.2866 0.8231 0.8231 0.6586 0.5859
0.5859 0.5259 0.5259 0.5663 0.5663 0.5166 0.4854 0.4854 0.2760 0.2760
0.3372 0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12492.99600576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01101813
PAW double counting = 12441.36136277 -11883.08594657
entropy T*S EENTRO = 0.02698050
eigenvalues EBANDS = -757.69542552
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.30564281 eV
energy without entropy = -172.33262331 energy(sigma->0) = -172.31463631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) :-0.1528247E+01 (-0.2115627E+00)
number of electron 136.0000023 magnetization -0.2826657
augmentation part -6.9050104 magnetization -0.2847712
Broyden mixing:
rms(total) = 0.20661E+00 rms(broyden)= 0.20657E+00
rms(prec ) = 0.22597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
7.9316 2.8671 2.8671 2.3453 1.3364 1.3364 0.8279 0.8279 0.7464 0.7464
0.6972 0.5360 0.5360 0.5342 0.5342 0.5486 0.5486 0.5007 0.2760 0.2760
0.3242 0.2591 0.0330 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12492.90567128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00767921
PAW double counting = 12435.18025847 -11876.94257369
entropy T*S EENTRO = 0.02698679
eigenvalues EBANDS = -759.27962029
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83388933 eV
energy without entropy = -173.86087611 energy(sigma->0) = -173.84288492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.9732388E+00 (-0.5088260E-01)
number of electron 136.0000023 magnetization -0.2805401
augmentation part -6.9066632 magnetization -0.2814314
Broyden mixing:
rms(total) = 0.16397E+00 rms(broyden)= 0.16396E+00
rms(prec ) = 0.17870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
7.9494 2.8801 2.8801 2.3877 1.3438 1.3438 0.8338 0.8338 0.7666 0.7666
0.6827 0.5302 0.5302 0.5367 0.5367 0.5563 0.5563 0.5026 0.2760 0.2760
0.3261 0.1228 0.0330 0.2525 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12492.80634043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00362311
PAW double counting = 12424.28303430 -11866.22202544
entropy T*S EENTRO = 0.02697156
eigenvalues EBANDS = -758.23307730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.86065054 eV
energy without entropy = -172.88762210 energy(sigma->0) = -172.86964106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3164520E-01 (-0.1032531E-02)
number of electron 136.0000023 magnetization -0.2742732
augmentation part -6.9070147 magnetization -0.2753212
Broyden mixing:
rms(total) = 0.16202E+00 rms(broyden)= 0.16202E+00
rms(prec ) = 0.17702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
7.9224 2.8967 2.8967 2.4436 1.3670 1.3670 0.8149 0.8149 0.7538 0.7538
0.7124 0.5343 0.5343 0.5348 0.5348 0.5511 0.5511 0.5054 0.2760 0.2760
0.3259 0.2444 0.2444 0.0330 0.2582 0.0546 0.0546 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12492.81682117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00348328
PAW double counting = 12426.92641231 -11868.85399727
entropy T*S EENTRO = 0.02697144
eigenvalues EBANDS = -758.26578766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.89229574 eV
energy without entropy = -172.91926718 energy(sigma->0) = -172.90128622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2411050E+02 (-0.4805191E+03)
number of electron 136.0000027 magnetization -0.2439667
augmentation part -7.0158891 magnetization -0.1761022
Broyden mixing:
rms(total) = 0.10135E+01 rms(broyden)= 0.10131E+01
rms(prec ) = 0.12876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
7.9237 2.8192 2.8192 2.5119 1.3324 1.3324 0.8382 0.8382 0.7543 0.7543
0.7202 0.5348 0.5348 0.5373 0.5373 0.5586 0.5586 0.5031 0.2760 0.2760
0.3288 0.2201 0.2201 0.2314 0.0330 0.0546 0.0546 0.0149 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12492.88046323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00270967
PAW double counting = 12429.96602329 -11910.45548867
entropy T*S EENTRO = -0.04052284
eigenvalues EBANDS = -743.68404239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.00279363 eV
energy without entropy = -196.96227079 energy(sigma->0) = -196.98928602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) : 0.2487091E+02 (-0.4049328E+01)
number of electron 136.0000025 magnetization -0.2336845
augmentation part -6.9010907 magnetization -0.2354836
Broyden mixing:
rms(total) = 0.44983E+00 rms(broyden)= 0.44898E+00
rms(prec ) = 0.48788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
7.9141 2.7921 2.7921 2.5462 1.3396 1.3396 0.8800 0.8800 0.7216 0.7216
0.5677 0.5677 0.5246 0.5246 0.6295 0.5921 0.5921 0.5155 0.3319 0.2760
0.2760 0.2816 0.2816 0.2033 0.0330 0.0546 0.0546 0.0192 0.0192 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12492.69625896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99296108
PAW double counting = 12451.33186332 -11893.07523986
entropy T*S EENTRO = 0.02681488
eigenvalues EBANDS = -757.82050740
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.13187921 eV
energy without entropy = -172.15869409 energy(sigma->0) = -172.14081751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2829952E+01 (-0.1402438E+01)
number of electron 136.0000024 magnetization -0.2150816
augmentation part -6.9038026 magnetization -0.2160013
Broyden mixing:
rms(total) = 0.27063E+00 rms(broyden)= 0.27052E+00
rms(prec ) = 0.28952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
7.9063 2.6685 2.6685 2.6481 1.3779 1.3779 1.0729 1.0729 0.7634 0.7634
0.7093 0.5505 0.5505 0.5383 0.5383 0.5917 0.5917 0.5230 0.4632 0.4632
0.2760 0.2760 0.3317 0.2164 0.0330 0.0546 0.0546 0.0272 0.0272 0.0149
0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12492.41874588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01164505
PAW double counting = 12441.31675733 -11883.02744698
entropy T*S EENTRO = 0.02700321
eigenvalues EBANDS = -760.94216350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.96183099 eV
energy without entropy = -174.98883420 energy(sigma->0) = -174.97083206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.1051399E+01 (-0.1139568E+00)
number of electron 136.0000023 magnetization -0.1704441
augmentation part -6.9059086 magnetization -0.1738808
Broyden mixing:
rms(total) = 0.20146E+00 rms(broyden)= 0.20140E+00
rms(prec ) = 0.22049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
7.7858 2.8730 2.8875 2.8875 1.5204 1.5204 1.2333 1.2333 0.8267 0.7295
0.7295 0.5384 0.5384 0.5474 0.5474 0.5605 0.5605 0.4947 0.4947 0.4518
0.4518 0.2760 0.2760 0.3279 0.2149 0.0330 0.0546 0.0546 0.0275 0.0275
0.0149 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12491.85607395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02209666
PAW double counting = 12467.56293067 -11909.27913080
entropy T*S EENTRO = 0.02697445
eigenvalues EBANDS = -760.43744609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.91043248 eV
energy without entropy = -173.93740693 energy(sigma->0) = -173.91942397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.3077698E+02 (-0.1873433E+02)
number of electron 136.0000050 magnetization -0.1695167
augmentation part -6.8235719 magnetization -0.7886665
Broyden mixing:
rms(total) = 0.28846E+01 rms(broyden)= 0.28707E+01
rms(prec ) = 0.29500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
7.7870 2.8712 2.8849 2.8849 1.5207 1.5207 1.2343 1.2343 0.8270 0.7299
0.7299 0.5381 0.5381 0.5474 0.5474 0.5612 0.5612 0.4938 0.4938 0.4511
0.4511 0.2760 0.2760 0.3279 0.2149 0.0330 0.0546 0.0546 0.0809 0.0275
0.0275 0.0149 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12491.91775318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00320468
PAW double counting = 12503.04847766 -11946.42056728
entropy T*S EENTRO = -0.01066886
eigenvalues EBANDS = -789.47810936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.68741582 eV
energy without entropy = -204.67674696 energy(sigma->0) = -204.68385953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.4530689E+04 (-0.2334175E+04)
number of electron 135.9999944 magnetization -0.1682888
augmentation part -6.8444767 magnetization 1.7195547
Broyden mixing:
rms(total) = 0.98868E+01 rms(broyden)= 0.97606E+01
rms(prec ) = 0.99667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9056
7.7882 2.8694 2.8752 2.8752 1.5283 1.5283 1.2364 1.2364 0.8243 0.7317
0.7317 0.5376 0.5376 0.5472 0.5472 0.5630 0.5630 0.4940 0.4940 0.4472
0.4472 0.2760 0.2760 0.3279 0.2147 0.0330 0.0546 0.0546 0.0810 0.0275
0.0275 0.0149 0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12491.93729345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.53443639
PAW double counting = 12502.99123443 -11947.13121264
entropy T*S EENTRO = -0.02014680
eigenvalues EBANDS = -5319.83904905
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4735.37649401 eV
energy without entropy = -4735.35634721 energy(sigma->0) = -4735.36977841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.4578537E+04 (-0.9192350E+03)
number of electron 136.0000020 magnetization -0.3802470
augmentation part -6.8660909 magnetization 1.1345543
Broyden mixing:
rms(total) = 0.13604E+01 rms(broyden)= 0.47923E+00
rms(prec ) = 0.49764E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
7.7885 2.8563 2.8741 2.8741 1.5256 1.5256 1.2376 1.2376 0.8268 0.7318
0.7318 0.5377 0.5377 0.5472 0.5472 0.5620 0.5620 0.4933 0.4933 0.4488
0.4488 0.2760 0.2760 0.3279 0.2145 0.0330 0.0546 0.0546 0.0810 0.0275
0.0275 0.0149 0.0010 0.0010 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12492.27265989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.51379804
PAW double counting = 12504.36127215 -11947.27936421
entropy T*S EENTRO = -0.01625948
eigenvalues EBANDS = -747.21277647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.83917605 eV
energy without entropy = -156.82291657 energy(sigma->0) = -156.83375622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1721297E+02 (-0.5675210E+01)
number of electron 136.0000029 magnetization -0.2603348
augmentation part -6.9055148 magnetization -0.2415249
Broyden mixing:
rms(total) = 0.34724E+00 rms(broyden)= 0.23345E+00
rms(prec ) = 0.24910E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
7.7883 2.8477 2.8757 2.8757 1.5280 1.5280 1.2374 1.2374 0.8272 0.7315
0.7315 0.5376 0.5376 0.5472 0.5472 0.5630 0.5630 0.4936 0.4936 0.4483
0.4483 0.3279 0.2760 0.2760 0.2148 0.0330 0.0809 0.0546 0.0546 0.0275
0.0275 0.0267 0.0267 0.0008 0.0008 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.75011142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.36976094
PAW double counting = 12788.23379096 -12230.11888526
entropy T*S EENTRO = 0.02544182
eigenvalues EBANDS = -763.16703346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.05214841 eV
energy without entropy = -174.07759023 energy(sigma->0) = -174.06062902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.3551032E+00 (-0.6575198E+00)
number of electron 136.0000024 magnetization -0.2635469
augmentation part -6.9094101 magnetization -0.2614451
Broyden mixing:
rms(total) = 0.23552E+00 rms(broyden)= 0.22972E+00
rms(prec ) = 0.24655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
7.7890 2.8456 2.8749 2.8749 1.5292 1.5292 1.2371 1.2371 0.8272 0.7317
0.7317 0.5373 0.5373 0.5474 0.5474 0.5624 0.5624 0.4934 0.4934 0.4479
0.4479 0.3279 0.2760 0.2760 0.2143 0.0899 0.0899 0.0820 0.0330 0.0655
0.0546 0.0546 0.0274 0.0274 0.0008 0.0008 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12490.49245275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93382944
PAW double counting = 12842.78122770 -12284.82798693
entropy T*S EENTRO = 0.02624684
eigenvalues EBANDS = -762.05486696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.40725166 eV
energy without entropy = -174.43349850 energy(sigma->0) = -174.41600061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) : 0.2531294E+00 (-0.7681237E-01)
number of electron 136.0000023 magnetization -0.2556143
augmentation part -6.9120792 magnetization -0.2515885
Broyden mixing:
rms(total) = 0.19699E+00 rms(broyden)= 0.19671E+00
rms(prec ) = 0.20888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8687
7.8214 2.7211 2.7211 2.7134 1.7707 1.7707 1.1945 1.1945 0.8237 0.8237
0.8090 0.6994 0.6994 0.5716 0.5716 0.5280 0.5280 0.5415 0.5415 0.5697
0.5697 0.4943 0.4943 0.3265 0.2760 0.2760 0.2533 0.2066 0.2066 0.0330
0.0798 0.0546 0.0546 0.0274 0.0274 0.0149 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.66112855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02160887
PAW double counting = 12765.76929190 -12208.45528793
entropy T*S EENTRO = 0.02639709
eigenvalues EBANDS = -761.90619580
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.15412227 eV
energy without entropy = -174.18051936 energy(sigma->0) = -174.16292130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.5528401E+00 (-0.2342777E-01)
number of electron 136.0000023 magnetization -0.2483835
augmentation part -6.9096695 magnetization -0.2453545
Broyden mixing:
rms(total) = 0.21166E+00 rms(broyden)= 0.21165E+00
rms(prec ) = 0.22773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
7.9204 2.7022 2.5372 2.5372 2.1993 2.1993 1.4281 1.4281 0.9657 0.9657
0.8651 0.6349 0.6349 0.6992 0.6992 0.5547 0.5547 0.5117 0.5117 0.5503
0.5503 0.4999 0.4999 0.4786 0.2760 0.2760 0.3267 0.2636 0.2116 0.2116
0.0330 0.0798 0.0546 0.0546 0.0274 0.0274 0.0149 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.77174097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03914128
PAW double counting = 12732.44420130 -12174.87590062
entropy T*S EENTRO = 0.02650524
eigenvalues EBANDS = -762.58529589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.70696233 eV
energy without entropy = -174.73346756 energy(sigma->0) = -174.71579740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.8239294E+00 (-0.5059524E-01)
number of electron 136.0000024 magnetization -0.2071128
augmentation part -6.9072554 magnetization -0.2036085
Broyden mixing:
rms(total) = 0.27142E+00 rms(broyden)= 0.27139E+00
rms(prec ) = 0.29082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
7.8912 2.6641 2.5171 2.5171 2.4428 2.4428 1.4415 1.4415 0.9890 0.9890
0.8524 0.7351 0.7351 0.6252 0.6252 0.5517 0.5517 0.5112 0.5112 0.5697
0.5697 0.5166 0.4590 0.4590 0.3414 0.2760 0.2760 0.3051 0.2727 0.2117
0.2117 0.0330 0.0798 0.0546 0.0546 0.0274 0.0274 0.0008 0.0008 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.85169137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04205284
PAW double counting = 12682.69387750 -12124.91462787
entropy T*S EENTRO = 0.02655142
eigenvalues EBANDS = -763.53735843
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.53089168 eV
energy without entropy = -175.55744311 energy(sigma->0) = -175.53974216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.1170360E+00 (-0.7286618E-02)
number of electron 136.0000024 magnetization -0.1568867
augmentation part -6.9073795 magnetization -0.1539092
Broyden mixing:
rms(total) = 0.27531E+00 rms(broyden)= 0.27530E+00
rms(prec ) = 0.29355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
7.7552 2.9132 2.6749 2.6749 2.2282 2.2282 1.5280 1.5280 1.1535 1.1535
0.8611 0.7513 0.7513 0.6359 0.6359 0.5949 0.5949 0.5617 0.5617 0.5164
0.5164 0.5611 0.5611 0.4969 0.4969 0.4639 0.2760 0.2760 0.3256 0.2646
0.2116 0.2116 0.0330 0.0798 0.0546 0.0546 0.0274 0.0274 0.0008 0.0008
0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.77770727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03872490
PAW double counting = 12676.48898099 -12118.71452869
entropy T*S EENTRO = 0.02654532
eigenvalues EBANDS = -763.49283103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.41385569 eV
energy without entropy = -175.44040101 energy(sigma->0) = -175.42270413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) : 0.6990274E+01 (-0.5667803E+01)
number of electron 136.0000021 magnetization -0.1423990
augmentation part -6.9248637 magnetization -0.1401781
Broyden mixing:
rms(total) = 0.41970E+00 rms(broyden)= 0.41928E+00
rms(prec ) = 0.44675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
7.6728 3.1542 2.8940 2.8940 1.8289 1.8289 1.5386 1.5386 1.1900 1.1900
0.8759 0.7286 0.7286 0.6095 0.6095 0.5841 0.5841 0.5482 0.5482 0.5228
0.5228 0.5585 0.5585 0.5034 0.4892 0.4892 0.3256 0.2760 0.2760 0.2646
0.2116 0.2116 0.0330 0.0981 0.0798 0.0546 0.0546 0.0274 0.0274 0.0149
0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.60554426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03993896
PAW double counting = 12674.00895514 -12118.92659417
entropy T*S EENTRO = 0.02658800
eigenvalues EBANDS = -753.98145777
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.42358214 eV
energy without entropy = -168.45017014 energy(sigma->0) = -168.43244481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.3032583E+01 (-0.2493852E+01)
number of electron 136.0000023 magnetization -0.1442680
augmentation part -6.9160709 magnetization -0.1501956
Broyden mixing:
rms(total) = 0.20959E+00 rms(broyden)= 0.20931E+00
rms(prec ) = 0.21342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8646
7.6688 3.2099 2.8404 2.8404 1.8132 1.8132 1.5762 1.5762 1.1971 1.1971
0.8713 0.7307 0.7307 0.6128 0.6128 0.5781 0.5781 0.5453 0.5453 0.5213
0.5213 0.5639 0.5639 0.4977 0.4918 0.4918 0.3255 0.2760 0.2760 0.2648
0.2116 0.2116 0.0330 0.0274 0.0274 0.0798 0.0790 0.0546 0.0546 0.0500
0.0008 0.0008 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.46255777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04211339
PAW double counting = 12674.25383682 -12116.18731121
entropy T*S EENTRO = 0.02656630
eigenvalues EBANDS = -760.13899531
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.45616467 eV
energy without entropy = -171.48273097 energy(sigma->0) = -171.46502011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.2122296E+01 (-0.7465237E+00)
number of electron 136.0000024 magnetization -0.1080263
augmentation part -6.9109994 magnetization -0.1089877
Broyden mixing:
rms(total) = 0.17649E+00 rms(broyden)= 0.17625E+00
rms(prec ) = 0.18913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
7.5809 3.2736 3.2736 3.2037 2.2431 1.6161 1.4318 1.4318 1.2512 1.2512
0.8408 0.7240 0.7240 0.6076 0.6076 0.6888 0.6888 0.5510 0.5510 0.5213
0.5213 0.5439 0.5439 0.5263 0.5263 0.4765 0.3268 0.2760 0.2760 0.2618
0.2376 0.2376 0.2115 0.2115 0.1137 0.0330 0.0798 0.0546 0.0546 0.0274
0.0274 0.0149 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.41054168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04151566
PAW double counting = 12668.55239662 -12110.71235799
entropy T*S EENTRO = 0.02656773
eigenvalues EBANDS = -762.08741913
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.57846021 eV
energy without entropy = -173.60502794 energy(sigma->0) = -173.58731612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) : 0.2558506E+01 (-0.1063886E+01)
number of electron 136.0000022 magnetization -0.0683694
augmentation part -6.9166846 magnetization -0.0752704
Broyden mixing:
rms(total) = 0.21954E+00 rms(broyden)= 0.21937E+00
rms(prec ) = 0.22427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
7.5078 2.9718 2.9298 2.9298 2.0038 1.7458 1.7458 1.1014 1.1014 0.6561
0.6561 0.7303 0.7303 0.5956 0.5956 0.6237 0.6237 0.5064 0.5064 0.5483
0.4962 0.4962 0.2019 0.2019 0.4236 0.3775 0.1986 0.1986 0.2340 0.1874
0.1874 0.1391 0.0528 0.0528 0.0379 0.0151 0.0151 0.0012 0.0012 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.48626089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04105393
PAW double counting = 12665.03399755 -12107.14334768
entropy T*S EENTRO = 0.02654173
eigenvalues EBANDS = -759.50424131
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.01995464 eV
energy without entropy = -171.04649638 energy(sigma->0) = -171.02880189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.3132667E+01 (-0.8170598E+00)
number of electron 136.0000024 magnetization -0.0580712
augmentation part -6.9115508 magnetization -0.0599851
Broyden mixing:
rms(total) = 0.18142E+00 rms(broyden)= 0.18122E+00
rms(prec ) = 0.19435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
7.4835 3.1024 3.0059 3.0059 1.9743 1.8248 1.8248 1.0999 1.0999 0.6632
0.6632 0.7009 0.7009 0.5870 0.5870 0.6582 0.6582 0.6113 0.5349 0.5349
0.4916 0.4916 0.2557 0.2557 0.4390 0.2954 0.2954 0.3267 0.3267 0.1576
0.1576 0.1605 0.1605 0.0621 0.0621 0.0361 0.0149 0.0149 0.0080 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.00662219
-Hartree energ DENC = -12489.62920887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02459861
PAW double counting = 12701.77839605 -12144.34245236
entropy T*S EENTRO = 0.02648586
eigenvalues EBANDS = -762.05565380
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.15262184 eV
energy without entropy = -174.17910770 energy(sigma->0) = -174.16145046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
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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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