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 05:09:40
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 0.527 0.107- 19 2.31 14 2.39 3 2.43
2 0.849 0.233 0.428- 4 2.34 13 2.38 20 2.42
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.092 0.283 0.334- 18 2.29 2 2.34 7 2.35 8 2.62
5 0.818 0.332 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.956 0.421 0.518- 8 2.34 13 2.37 24 2.39 11 2.42 9 2.62
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.406 0.390- 3 2.31 6 2.34 22 2.38 4 2.62 18 2.63
9 0.832 0.545 0.524- 11 2.36 27 2.36 6 2.62
10 0.772 0.243 0.882- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.063 0.510 0.653- 16 2.36 9 2.36 25 2.42 6 2.42
12 0.014 0.205 0.759- 26 2.34 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.863 0.443 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.52
16 0.098 0.434 0.820- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.422 0.460 0.122- 19 2.30 30 2.33 3 2.35 23 2.48
18 0.363 0.290 0.421- 4 2.29 29 2.33 20 2.35 8 2.63
19 0.691 0.482 0.208- 17 2.30 1 2.31 24 2.34
20 0.642 0.313 0.341- 23 2.34 18 2.35 24 2.40 2 2.42
21 0.326 0.316 0.011- 7 2.34 26 2.35 30 2.38 23 2.38
22 0.434 0.439 0.521- 24 2.37 8 2.38 29 2.43 27 2.47 25 2.48
23 0.562 0.347 0.142- 20 2.34 5 2.34 21 2.38 17 2.48
24 0.692 0.429 0.401- 19 2.34 22 2.37 6 2.39 20 2.40
25 0.318 0.555 0.550- 35 1.77 11 2.42 22 2.48 27 2.56
26 0.273 0.231 0.864- 12 2.34 21 2.35 28 2.40 15 2.50
27 0.598 0.517 0.657- 35 1.67 32 2.36 9 2.36 22 2.47 25 2.56
28 0.538 0.208 0.753- 10 2.38 26 2.40 31 2.52
29 0.396 0.329 0.623- 18 2.33 15 2.33 31 2.37 22 2.43
30 0.368 0.425 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.668 0.325 0.726- 13 2.32 29 2.37 32 2.39 10 2.46 28 2.52
32 0.630 0.435 0.815- 30 2.32 14 2.35 27 2.36 31 2.39
33 0.656 0.708 0.621- 34 0.71
34 0.677 0.721 0.561- 33 0.71
35 0.456 0.581 0.672- 27 1.67 25 1.77
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)
0.929608660 0.527462020 0.106608730
0.849200010 0.232955710 0.427747170
0.135951230 0.447729500 0.195970560
0.091786970 0.283327680 0.334001760
0.817738810 0.331708360 0.026972610
0.956248110 0.420961210 0.517845890
0.081697000 0.333099030 0.137111550
0.198928800 0.406100070 0.390343220
0.832020260 0.545016270 0.524445540
0.771860570 0.243154250 0.881707440
0.063123010 0.509806080 0.652848450
0.013931160 0.205287090 0.759488800
0.902056540 0.309776790 0.593274170
0.863418580 0.442556370 0.955415080
0.138764730 0.323191920 0.736938820
0.097761110 0.434075260 0.819514380
0.422447010 0.460376420 0.121859020
0.363389370 0.290102120 0.421413970
0.690789010 0.482383830 0.208390590
0.641828570 0.312876400 0.341312930
0.325849280 0.316409290 0.010611700
0.433798990 0.438580710 0.521221290
0.562226570 0.346962540 0.142157420
0.691912530 0.428946130 0.401452900
0.318055680 0.555482380 0.550281420
0.273365370 0.230947070 0.864295690
0.598460150 0.516611020 0.656877800
0.537860770 0.208264950 0.752599910
0.395992570 0.329170850 0.622676640
0.367697580 0.425338790 0.920264160
0.668261080 0.325210800 0.726425280
0.630057040 0.435219010 0.815196750
0.656429830 0.708050210 0.620938480
0.676535790 0.720994450 0.561382130
0.456407490 0.580537580 0.672299940
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)
0.92960866 0.52746202 0.10660873
0.84920001 0.23295571 0.42774717
0.13595123 0.44772950 0.19597056
0.09178697 0.28332768 0.33400176
0.81773881 0.33170836 0.02697261
0.95624811 0.42096121 0.51784589
0.08169700 0.33309903 0.13711155
0.19892880 0.40610007 0.39034322
0.83202026 0.54501627 0.52444554
0.77186057 0.24315425 0.88170744
0.06312301 0.50980608 0.65284845
0.01393116 0.20528709 0.75948880
0.90205654 0.30977679 0.59327417
0.86341858 0.44255637 0.95541508
0.13876473 0.32319192 0.73693882
0.09776111 0.43407526 0.81951438
0.42244701 0.46037642 0.12185902
0.36338937 0.29010212 0.42141397
0.69078901 0.48238383 0.20839059
0.64182857 0.31287640 0.34131293
0.32584928 0.31640929 0.01061170
0.43379899 0.43858071 0.52122129
0.56222657 0.34696254 0.14215742
0.69191253 0.42894613 0.40145290
0.31805568 0.55548238 0.55028142
0.27336537 0.23094707 0.86429569
0.59846015 0.51661102 0.65687780
0.53786077 0.20826495 0.75259991
0.39599257 0.32917085 0.62267664
0.36769758 0.42533879 0.92026416
0.66826108 0.32521080 0.72642528
0.63005704 0.43521901 0.81519675
0.65642983 0.70805021 0.62093848
0.67653579 0.72099445 0.56138213
0.45640749 0.58053758 0.67229994
position of ions in cartesian coordinates (Angst):
7.12368412 10.37153845 1.15534653
6.50750460 4.58063142 4.63560730
1.04180787 8.80374993 2.12378391
0.70337273 5.57110050 3.61966391
6.26641427 6.52241465 0.29230919
7.32782489 8.27740237 5.61203055
0.62605228 6.54975954 1.48591352
1.52441129 7.98518629 4.23025096
6.37585445 10.71670942 5.68355267
5.91484473 4.78116633 9.55529277
0.48371794 10.02436793 7.07508839
0.10675587 4.03658058 8.23077759
6.91254947 6.09117200 6.42946643
6.61646292 8.70203016 10.35408163
1.06336800 6.35495504 7.98639760
0.74915316 8.53526524 8.88129041
3.23725368 9.05242758 1.32061788
2.78468908 5.70430700 4.56697276
5.29358526 9.48516149 2.25838301
4.91839651 6.15211994 3.69889696
2.49701562 6.22158751 0.11500175
3.32424504 8.62385636 5.64861064
4.30839843 6.82235912 1.54059692
5.30219491 8.43441065 4.35064946
2.43729248 10.92250559 5.96354282
2.09482617 4.54113533 9.36659711
4.58605998 10.15817415 7.11875551
4.12168087 4.09513454 8.15612090
3.03453066 6.47251934 6.74810864
2.81770333 8.36347916 9.97314197
5.12095148 6.39465248 7.87245963
4.82819010 8.55775492 8.83449913
5.03028743 13.92246208 6.72927175
5.18436141 14.17698597 6.08384410
3.49749624 11.41516849 7.28588925
--------------------------------------------------------------------------------------------------------
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 1357
Maximum index for augmentation-charges 1471 (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) : 0.5992675E+03 (-0.3891557E+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 = 8968.05180515
-Hartree energ DENC = -12248.49377321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12710409
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00417274
eigenvalues EBANDS = -197.61731615
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.26750716 eV
energy without entropy = 599.27167990 energy(sigma->0) = 599.26889807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6881804E+03 (-0.6538097E+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 = 8968.05180515
-Hartree energ DENC = -12248.49377321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12710409
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00036637
eigenvalues EBANDS = -885.80149250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91286281 eV
energy without entropy = -88.91249645 energy(sigma->0) = -88.91274069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7335399E+02 (-0.7159400E+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 = 8968.05180515
-Hartree energ DENC = -12248.49377321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12710409
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02523779
eigenvalues EBANDS = -959.13061339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.26685513 eV
energy without entropy = -162.24161734 energy(sigma->0) = -162.25844253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.2993833E+01 (-0.2974743E+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 = 8968.05180515
-Hartree energ DENC = -12248.49377321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12710409
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02746557
eigenvalues EBANDS = -962.12221839
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.26068791 eV
energy without entropy = -165.23322234 energy(sigma->0) = -165.25153272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.1472774E+00 (-0.1471932E+00)
number of electron 135.9999988 magnetization 30.2902456
augmentation part -6.9890774 magnetization 27.1135733
Broyden mixing:
rms(total) = 0.25377E+01 rms(broyden)= 0.25375E+01
rms(prec ) = 0.26765E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12248.49377321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12710409
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02750390
eigenvalues EBANDS = -962.26945746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.40796532 eV
energy without entropy = -165.38046141 energy(sigma->0) = -165.39879735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.6536894E+02 (-0.6363246E+02)
number of electron 135.9999999 magnetization 28.9978753
augmentation part -6.9145479 magnetization 26.5811310
Broyden mixing:
rms(total) = 0.33465E+01 rms(broyden)= 0.33414E+01
rms(prec ) = 0.34613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2120
0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12357.75092847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.86703170
PAW double counting = 6208.63200897 -5649.07018413
entropy T*S EENTRO = -0.03278732
eigenvalues EBANDS = -934.82757395
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.77690376 eV
energy without entropy = -230.74411643 energy(sigma->0) = -230.76597465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) : 0.1023284E+03 (-0.1933325E+03)
number of electron 135.9999993 magnetization 24.7590481
augmentation part -7.1035580 magnetization 22.0037316
Broyden mixing:
rms(total) = 0.16718E+01 rms(broyden)= 0.16670E+01
rms(prec ) = 0.17093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4903
0.6562 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12361.05350192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.00491302
PAW double counting = 7052.85020293 -6493.58361720
entropy T*S EENTRO = -0.00412001
eigenvalues EBANDS = -832.79219250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.44854887 eV
energy without entropy = -128.44442887 energy(sigma->0) = -128.44717554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.8544425E+04 (-0.7913379E+04)
number of electron 136.0000007 magnetization 24.5310635
augmentation part -6.9121946 magnetization 25.2203759
Broyden mixing:
rms(total) = 0.76453E+01 rms(broyden)= 0.75259E+01
rms(prec ) = 0.78028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3648
0.7346 0.2841 0.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12405.10605839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.29115343
PAW double counting = 9791.04325657 -9233.26131300
entropy T*S EENTRO = 0.01857096
eigenvalues EBANDS = -9339.41636071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8672.87346516 eV
energy without entropy = -8672.89203612 energy(sigma->0) = -8672.87965548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.8558211E+04 (-0.5083023E+03)
number of electron 135.9999990 magnetization 19.7754487
augmentation part -6.9301410 magnetization 19.6528510
Broyden mixing:
rms(total) = 0.18396E+01 rms(broyden)= 0.14903E+01
rms(prec ) = 0.15037E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
1.6051 0.3529 0.3529 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12403.64750290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.06976638
PAW double counting = 9961.18735807 -9402.47563986
entropy T*S EENTRO = 0.00471145
eigenvalues EBANDS = -787.80150197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.66274875 eV
energy without entropy = -114.66746020 energy(sigma->0) = -114.66431923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) :-0.1283625E+02 (-0.3003794E+02)
number of electron 135.9999989 magnetization 16.9637839
augmentation part -7.0279167 magnetization 16.3890877
Broyden mixing:
rms(total) = 0.95344E+00 rms(broyden)= 0.93019E+00
rms(prec ) = 0.10234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
1.8313 0.5049 0.5049 0.3079 0.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12440.59211686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.02584175
PAW double counting = 13505.01863489 -12947.31146558
entropy T*S EENTRO = 0.01749020
eigenvalues EBANDS = -759.74529636
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49900262 eV
energy without entropy = -127.51649282 energy(sigma->0) = -127.50483269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.1229254E+02 (-0.1423684E+01)
number of electron 135.9999990 magnetization 15.9558005
augmentation part -6.9856473 magnetization 14.3956053
Broyden mixing:
rms(total) = 0.92427E+00 rms(broyden)= 0.92289E+00
rms(prec ) = 0.93073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
1.6666 0.6279 0.6279 0.3800 0.3114 0.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12473.29958012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.50742067
PAW double counting = 14471.02663688 -13913.24045463
entropy T*S EENTRO = -0.01754012
eigenvalues EBANDS = -734.89278004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.79154585 eV
energy without entropy = -139.77400573 energy(sigma->0) = -139.78569914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.6170377E+01 (-0.1401436E+01)
number of electron 135.9999992 magnetization 13.1112379
augmentation part -6.9709947 magnetization 11.8021037
Broyden mixing:
rms(total) = 0.71826E+00 rms(broyden)= 0.71819E+00
rms(prec ) = 0.72578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
1.8298 0.8065 0.8065 0.5144 0.5144 0.3006 0.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12477.43821941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.68557336
PAW double counting = 13787.33422647 -13229.41130223
entropy T*S EENTRO = -0.01004073
eigenvalues EBANDS = -732.89060607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.96192248 eV
energy without entropy = -145.95188175 energy(sigma->0) = -145.95857557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.6566057E+01 (-0.4816642E+00)
number of electron 135.9999991 magnetization 8.9892331
augmentation part -6.9550830 magnetization 8.1808930
Broyden mixing:
rms(total) = 0.59821E+00 rms(broyden)= 0.59817E+00
rms(prec ) = 0.60489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
2.1538 1.6241 0.6279 0.6279 0.6006 0.3038 0.4221 0.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12489.53183687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.06182658
PAW double counting = 13816.37620612 -13258.57412433
entropy T*S EENTRO = 0.00644922
eigenvalues EBANDS = -724.88243996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.52797955 eV
energy without entropy = -152.53442877 energy(sigma->0) = -152.53012929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) :-0.2877194E+01 (-0.7352890E+01)
number of electron 135.9999994 magnetization 8.4430725
augmentation part -6.9447281 magnetization 8.2364074
Broyden mixing:
rms(total) = 0.65678E+00 rms(broyden)= 0.65662E+00
rms(prec ) = 0.69361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7461
1.9316 1.9316 0.6455 0.5925 0.5925 0.0386 0.3729 0.3308 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12502.35316305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.92888844
PAW double counting = 13444.05412064 -12892.49493628
entropy T*S EENTRO = 0.00521110
eigenvalues EBANDS = -704.82711043
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.40517362 eV
energy without entropy = -155.41038472 energy(sigma->0) = -155.40691066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.4941457E+01 (-0.4180673E+01)
number of electron 135.9999991 magnetization 5.7652718
augmentation part -6.9351979 magnetization 5.6382388
Broyden mixing:
rms(total) = 0.38938E+00 rms(broyden)= 0.38931E+00
rms(prec ) = 0.39907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8350
2.7026 1.8446 0.7962 0.7962 0.6124 0.6124 0.0386 0.4303 0.3036 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12500.88412052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.79234589
PAW double counting = 13320.82370138 -12763.21898484
entropy T*S EENTRO = 0.00701270
eigenvalues EBANDS = -716.42148673
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.34663105 eV
energy without entropy = -160.35364375 energy(sigma->0) = -160.34896861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2532
total energy-change (2. order) :-0.3372145E+04 (-0.3166526E+04)
number of electron 136.0000008 magnetization 5.8100450
augmentation part -6.8256456 magnetization 4.1158332
Broyden mixing:
rms(total) = 0.71900E+01 rms(broyden)= 0.70951E+01
rms(prec ) = 0.73463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
2.7171 1.8258 0.8021 0.8021 0.6024 0.6024 0.4318 0.3036 0.0386 0.2155
0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12500.69832994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.49447420
PAW double counting = 13151.97146360 -12597.56266454
entropy T*S EENTRO = 0.00860451
eigenvalues EBANDS = -4082.85578900
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3532.49159673 eV
energy without entropy = -3532.50020124 energy(sigma->0) = -3532.49446490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) : 0.3374045E+04 (-0.3966360E+03)
number of electron 135.9999989 magnetization 5.4269010
augmentation part -6.8806835 magnetization 5.5811886
Broyden mixing:
rms(total) = 0.10265E+01 rms(broyden)= 0.42320E+00
rms(prec ) = 0.43491E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7160
2.8033 1.5972 0.8850 0.8850 0.5495 0.5495 0.4632 0.0386 0.3016 0.2290
0.2290 0.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12501.83993897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.95255690
PAW double counting = 13226.64775521 -12668.95847961
entropy T*S EENTRO = 0.02185074
eigenvalues EBANDS = -714.50484528
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.44662198 eV
energy without entropy = -158.46847272 energy(sigma->0) = -158.45390556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.8560178E+01 (-0.2499123E+01)
number of electron 135.9999990 magnetization 2.7671538
augmentation part -6.9019865 magnetization 2.8806124
Broyden mixing:
rms(total) = 0.36257E+00 rms(broyden)= 0.31096E+00
rms(prec ) = 0.32645E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
4.3674 1.6903 1.2073 1.2073 0.6410 0.6410 0.5087 0.5087 0.3612 0.3047
0.0386 0.2217 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12499.92790212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.94125659
PAW double counting = 13712.98161001 -13155.31256644
entropy T*S EENTRO = 0.02603354
eigenvalues EBANDS = -720.97231080
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.00679956 eV
energy without entropy = -167.03283310 energy(sigma->0) = -167.01547741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4692807E+01 (-0.5112202E+00)
number of electron 135.9999990 magnetization 1.5866897
augmentation part -6.8910995 magnetization 1.5800643
Broyden mixing:
rms(total) = 0.30299E+00 rms(broyden)= 0.30020E+00
rms(prec ) = 0.31802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
5.3193 2.2427 0.9518 0.9518 0.7508 0.6601 0.6601 0.5278 0.5278 0.3793
0.3051 0.0386 0.2250 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12493.59995637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.72978405
PAW double counting = 13647.83541412 -13089.96495395
entropy T*S EENTRO = 0.02686037
eigenvalues EBANDS = -729.40677994
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.69960699 eV
energy without entropy = -171.72646735 energy(sigma->0) = -171.70856044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.2445849E+01 (-0.2185111E+00)
number of electron 135.9999990 magnetization 1.3386025
augmentation part -6.8923607 magnetization 1.2927078
Broyden mixing:
rms(total) = 0.28129E+00 rms(broyden)= 0.28101E+00
rms(prec ) = 0.30252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
5.4436 2.5933 1.0069 1.0069 0.8166 0.8166 0.6926 0.6926 0.4904 0.4904
0.3889 0.3048 0.0386 0.2235 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12488.01572454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.11024573
PAW double counting = 13308.22568789 -12750.36913965
entropy T*S EENTRO = 0.02711186
eigenvalues EBANDS = -736.04273861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14545595 eV
energy without entropy = -174.17256780 energy(sigma->0) = -174.15449323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.1970061E+01 (-0.3682735E+00)
number of electron 135.9999991 magnetization 1.0669022
augmentation part -6.9037087 magnetization 1.0130533
Broyden mixing:
rms(total) = 0.20201E+00 rms(broyden)= 0.20192E+00
rms(prec ) = 0.21363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
5.8167 2.4154 0.9790 0.9790 1.1122 0.9393 0.6766 0.6766 0.0386 0.4842
0.4842 0.5113 0.3961 0.3048 0.2237 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12481.54374609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.83083697
PAW double counting = 13040.77543433 -12482.87302021
entropy T*S EENTRO = 0.02753308
eigenvalues EBANDS = -739.87035153
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.17539455 eV
energy without entropy = -172.20292762 energy(sigma->0) = -172.18457224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.3817030E+03 (-0.3293217E+03)
number of electron 136.0000039 magnetization 1.0557032
augmentation part -6.9578540 magnetization 0.3841054
Broyden mixing:
rms(total) = 0.76590E+01 rms(broyden)= 0.74705E+01
rms(prec ) = 0.82253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9466
5.8252 2.4146 0.9781 0.9781 1.1028 0.9364 0.6782 0.6782 0.4847 0.4847
0.5137 0.3960 0.3048 0.0386 0.2237 0.0531 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12476.82197898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.15906964
PAW double counting = 13093.07697746 -12534.17464279
entropy T*S EENTRO = -0.02365271
eigenvalues EBANDS = -1126.91564938
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -553.87842321 eV
energy without entropy = -553.85477050 energy(sigma->0) = -553.87053897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.3881303E+03 (-0.6605360E+03)
number of electron 135.9999989 magnetization 1.0670695
augmentation part -6.8361894 magnetization 0.7220624
Broyden mixing:
rms(total) = 0.14243E+01 rms(broyden)= 0.44115E+00
rms(prec ) = 0.45660E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
5.8334 2.3717 0.9838 0.9838 1.0190 1.0190 0.6798 0.6798 0.4857 0.4857
0.5140 0.3955 0.3048 0.2237 0.0386 0.0531 0.0424 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12477.85784558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.06743407
PAW double counting = 13087.89886431 -12529.57820905
entropy T*S EENTRO = 0.00046395
eigenvalues EBANDS = -741.28350695
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.74807455 eV
energy without entropy = -165.74853850 energy(sigma->0) = -165.74822920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.4819177E+00 (-0.9174226E+02)
number of electron 135.9999989 magnetization 1.1808751
augmentation part -6.9424731 magnetization 1.8748700
Broyden mixing:
rms(total) = 0.84079E+00 rms(broyden)= 0.79956E+00
rms(prec ) = 0.88991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
5.8908 2.3591 1.0101 1.0101 1.0033 1.0033 0.6728 0.6728 0.4826 0.4826
0.5088 0.3952 0.3048 0.2237 0.0386 0.0763 0.0531 0.0013 0.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12476.71106903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.85826684
PAW double counting = 13221.12654292 -12662.76516900
entropy T*S EENTRO = -0.02539578
eigenvalues EBANDS = -738.17239193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.26615682 eV
energy without entropy = -165.24076103 energy(sigma->0) = -165.25769156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.7606335E+01 (-0.1160617E+01)
number of electron 135.9999989 magnetization 0.8839844
augmentation part -6.9015561 magnetization 0.8286547
Broyden mixing:
rms(total) = 0.28156E+00 rms(broyden)= 0.27374E+00
rms(prec ) = 0.29672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
6.0521 2.4922 1.2369 1.1170 0.9000 0.9000 0.7669 0.7669 0.5434 0.5077
0.5077 0.3822 0.3048 0.0386 0.2239 0.2428 0.2428 0.1361 0.0531 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12476.91150534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.18896247
PAW double counting = 13271.72936552 -12713.42625992
entropy T*S EENTRO = 0.02768193
eigenvalues EBANDS = -745.24240415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.87249159 eV
energy without entropy = -172.90017352 energy(sigma->0) = -172.88171890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1048095E+01 (-0.8740377E+00)
number of electron 135.9999990 magnetization 0.7623842
augmentation part -6.9071805 magnetization 0.7111477
Broyden mixing:
rms(total) = 0.20694E+00 rms(broyden)= 0.20663E+00
rms(prec ) = 0.21888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
6.2450 2.2582 2.2582 0.9096 0.9096 0.9650 0.6882 0.6882 0.7052 0.5878
0.5309 0.5309 0.3824 0.3049 0.0386 0.2240 0.2231 0.2231 0.1498 0.0531
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12469.50431430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55827489
PAW double counting = 13156.97856377 -12598.62347585
entropy T*S EENTRO = 0.02779140
eigenvalues EBANDS = -753.38046968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.92058670 eV
energy without entropy = -173.94837810 energy(sigma->0) = -173.92985050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.6301382E-01 (-0.1447189E-01)
number of electron 135.9999990 magnetization 0.6283076
augmentation part -6.9063158 magnetization 0.5817948
Broyden mixing:
rms(total) = 0.19728E+00 rms(broyden)= 0.19725E+00
rms(prec ) = 0.20969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
6.3769 2.5477 2.5477 0.9711 0.9711 0.8370 0.8370 0.7745 0.7745 0.5552
0.5552 0.5221 0.5221 0.3678 0.3051 0.0386 0.2251 0.2333 0.2333 0.1565
0.0531 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12468.12931321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60409529
PAW double counting = 13189.20741675 -12630.88910287
entropy T*S EENTRO = 0.02783623
eigenvalues EBANDS = -754.73593498
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.98360053 eV
energy without entropy = -174.01143676 energy(sigma->0) = -173.99287927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.1788147E+01 (-0.1861800E+00)
number of electron 135.9999990 magnetization 0.6291089
augmentation part -6.9065525 magnetization 0.5881674
Broyden mixing:
rms(total) = 0.21823E+00 rms(broyden)= 0.21814E+00
rms(prec ) = 0.23338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8893
6.3743 2.5571 2.5571 0.9802 0.9802 0.8360 0.8360 0.7635 0.7635 0.5596
0.5596 0.5275 0.5275 0.3688 0.3051 0.0386 0.2250 0.2327 0.2327 0.1563
0.0531 0.0180 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12466.29688792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63335209
PAW double counting = 13181.75146206 -12623.45183268
entropy T*S EENTRO = 0.02781652
eigenvalues EBANDS = -758.30854597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.77174725 eV
energy without entropy = -175.79956377 energy(sigma->0) = -175.78101942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9308323E+00 (-0.7861521E-01)
number of electron 135.9999990 magnetization 0.5267901
augmentation part -6.9069295 magnetization 0.4856653
Broyden mixing:
rms(total) = 0.19097E+00 rms(broyden)= 0.19095E+00
rms(prec ) = 0.20404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9240
6.5322 2.7790 2.7790 1.1565 1.1565 0.8252 0.8252 0.7406 0.7406 0.6444
0.6444 0.6460 0.5304 0.5304 0.3773 0.3049 0.0386 0.2246 0.2259 0.2259
0.1547 0.0531 0.0404 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12466.25189511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63176287
PAW double counting = 13183.26501376 -12624.96395688
entropy T*S EENTRO = 0.02782625
eigenvalues EBANDS = -757.42573292
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.84091493 eV
energy without entropy = -174.86874117 energy(sigma->0) = -174.85019034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.8426766E+00 (-0.5377281E-01)
number of electron 135.9999990 magnetization 0.4600642
augmentation part -6.9085381 magnetization 0.4240444
Broyden mixing:
rms(total) = 0.16941E+00 rms(broyden)= 0.16938E+00
rms(prec ) = 0.17711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
6.6272 2.8448 2.8448 1.2947 1.2947 0.8372 0.8372 0.8225 0.7715 0.7715
0.6123 0.6123 0.5217 0.5217 0.4915 0.3733 0.3050 0.0386 0.2246 0.2279
0.2279 0.1550 0.0531 0.0409 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12462.85464385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.67651519
PAW double counting = 13199.50112979 -12641.20406328
entropy T*S EENTRO = 0.02771496
eigenvalues EBANDS = -759.93145358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99823832 eV
energy without entropy = -174.02595328 energy(sigma->0) = -174.00747664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.3462930E-01 (-0.2452826E-02)
number of electron 135.9999991 magnetization 0.4052633
augmentation part -6.9115719 magnetization 0.3720936
Broyden mixing:
rms(total) = 0.16588E+00 rms(broyden)= 0.16587E+00
rms(prec ) = 0.17089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
6.6710 2.8666 2.8666 1.4991 1.4991 0.8533 0.8533 0.9274 0.7678 0.7678
0.6242 0.6242 0.5327 0.5327 0.5270 0.5270 0.3761 0.3050 0.0386 0.2246
0.2272 0.2272 0.1549 0.0531 0.0409 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12459.58959065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71088307
PAW double counting = 13162.11767685 -12603.82420132
entropy T*S EENTRO = 0.02759237
eigenvalues EBANDS = -763.19305463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03286762 eV
energy without entropy = -174.06045999 energy(sigma->0) = -174.04206507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.3411894E-02 (-0.7393765E-03)
number of electron 135.9999991 magnetization 0.3630116
augmentation part -6.9137627 magnetization 0.3328956
Broyden mixing:
rms(total) = 0.16487E+00 rms(broyden)= 0.16487E+00
rms(prec ) = 0.16796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9679
6.7054 2.8935 2.8935 1.7633 1.7633 0.8660 0.8660 0.9923 0.8256 0.8256
0.6856 0.6856 0.5677 0.5677 0.5331 0.5331 0.5182 0.3754 0.3050 0.0386
0.2246 0.2273 0.2273 0.1549 0.0531 0.0409 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12456.63556320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72698100
PAW double counting = 13150.65531910 -12592.36829952
entropy T*S EENTRO = 0.02750208
eigenvalues EBANDS = -766.12784980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03627951 eV
energy without entropy = -174.06378159 energy(sigma->0) = -174.04544687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) : 0.1076052E-01 (-0.6414797E-03)
number of electron 135.9999991 magnetization 0.2794776
augmentation part -6.9146472 magnetization 0.2518389
Broyden mixing:
rms(total) = 0.16584E+00 rms(broyden)= 0.16584E+00
rms(prec ) = 0.16773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
6.7858 3.0082 3.0082 2.3573 2.3573 1.1328 1.1328 0.8486 0.8486 0.8878
0.7904 0.7904 0.6139 0.6139 0.5621 0.5621 0.5315 0.5315 0.3755 0.3050
0.0386 0.2246 0.2273 0.2273 0.1549 0.0531 0.0409 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12454.28753351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72825440
PAW double counting = 13135.07662154 -12576.79468933
entropy T*S EENTRO = 0.02744505
eigenvalues EBANDS = -768.45870117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02551899 eV
energy without entropy = -174.05296404 energy(sigma->0) = -174.03466734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) : 0.1593705E-01 (-0.2457987E-02)
number of electron 135.9999991 magnetization 0.2344150
augmentation part -6.9154124 magnetization 0.2121365
Broyden mixing:
rms(total) = 0.17843E+00 rms(broyden)= 0.17843E+00
rms(prec ) = 0.17922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
7.0182 3.6064 3.6064 2.4364 2.4364 1.2483 1.2483 0.8491 0.8491 0.8222
0.8222 0.7676 0.6444 0.6444 0.5442 0.5442 0.5747 0.5747 0.5474 0.3755
0.3050 0.0386 0.2246 0.2273 0.2273 0.1549 0.0531 0.0409 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12449.13415684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70856063
PAW double counting = 13097.24163209 -12538.97083834
entropy T*S EENTRO = 0.02727715
eigenvalues EBANDS = -773.60452821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00958194 eV
energy without entropy = -174.03685909 energy(sigma->0) = -174.01867432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.9335544E-02 (-0.1371440E-02)
number of electron 135.9999991 magnetization 0.1913384
augmentation part -6.9166983 magnetization 0.1717031
Broyden mixing:
rms(total) = 0.19151E+00 rms(broyden)= 0.19151E+00
rms(prec ) = 0.19254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
7.2320 3.8547 3.8547 2.5125 2.5125 1.3601 1.3601 0.8524 0.8524 0.8441
0.8441 0.8385 0.7032 0.7032 0.6014 0.6014 0.5621 0.5621 0.5345 0.5345
0.3754 0.3050 0.0386 0.2246 0.2273 0.2273 0.1549 0.0531 0.0409 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12446.20156890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68740873
PAW double counting = 13069.12416278 -12510.85994549
entropy T*S EENTRO = 0.02711466
eigenvalues EBANDS = -776.54219356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00024640 eV
energy without entropy = -174.02736106 energy(sigma->0) = -174.00928462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) : 0.2598066E-01 (-0.1132087E-02)
number of electron 135.9999991 magnetization 0.1684237
augmentation part -6.9185134 magnetization 0.1515227
Broyden mixing:
rms(total) = 0.20555E+00 rms(broyden)= 0.20555E+00
rms(prec ) = 0.20712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
7.6332 3.8948 3.8948 2.6545 2.6545 1.4920 1.4920 0.8531 0.8531 1.0405
0.8887 0.8887 0.7824 0.7824 0.6264 0.6264 0.5396 0.5396 0.5976 0.5976
0.5651 0.3755 0.3050 0.0386 0.2246 0.2273 0.2273 0.1549 0.0531 0.0409
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12443.93475530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66126560
PAW double counting = 13027.46760678 -12469.20932198
entropy T*S EENTRO = 0.02694089
eigenvalues EBANDS = -778.80306337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97426574 eV
energy without entropy = -174.00120662 energy(sigma->0) = -173.98324603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.2447978E-01 (-0.7063294E-03)
number of electron 135.9999991 magnetization 0.1231038
augmentation part -6.9198333 magnetization 0.1082625
Broyden mixing:
rms(total) = 0.21745E+00 rms(broyden)= 0.21745E+00
rms(prec ) = 0.21956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
8.4961 4.6744 3.3280 3.3280 2.0172 2.0172 1.4327 1.4327 0.8520 0.8520
0.9693 0.9693 0.9276 0.9276 0.6291 0.6291 0.6320 0.6320 0.5394 0.5394
0.5623 0.5623 0.3755 0.3050 0.0386 0.2246 0.2273 0.2273 0.1549 0.0531
0.0409 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12442.30364179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65075848
PAW double counting = 12997.66503256 -12439.40732199
entropy T*S EENTRO = 0.02685513
eigenvalues EBANDS = -780.41954423
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.94978596 eV
energy without entropy = -173.97664109 energy(sigma->0) = -173.95873767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.1227142E+00 (-0.3477065E-02)
number of electron 135.9999991 magnetization 0.0785714
augmentation part -6.9202002 magnetization 0.0682332
Broyden mixing:
rms(total) = 0.24290E+00 rms(broyden)= 0.24290E+00
rms(prec ) = 0.24648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
13.3399 5.7071 4.0709 3.1286 2.3921 2.3921 1.3007 1.3007 1.1909 0.8521
0.8521 0.8974 0.8974 0.8009 0.8009 0.6250 0.6250 0.6238 0.6238 0.5390
0.5390 0.5797 0.5797 0.3755 0.3050 0.0386 0.2246 0.2273 0.2273 0.1549
0.0531 0.0409 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12438.84957601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63581745
PAW double counting = 12946.29222123 -12388.03382475
entropy T*S EENTRO = 0.02671427
eigenvalues EBANDS = -783.76638191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82707178 eV
energy without entropy = -173.85378605 energy(sigma->0) = -173.83597653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) : 0.7113863E+00 (-0.4718434E-01)
number of electron 135.9999991 magnetization 0.0766807
augmentation part -6.9216119 magnetization 0.0714659
Broyden mixing:
rms(total) = 0.25905E+00 rms(broyden)= 0.25904E+00
rms(prec ) = 0.26654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
13.9625 5.7372 4.3429 3.0045 2.3810 2.3810 1.2942 1.2942 0.8521 0.8521
1.0488 0.8999 0.8999 0.8193 0.8193 0.6256 0.6256 0.6233 0.6233 0.5390
0.5390 0.5774 0.5774 0.3755 0.3050 0.2246 0.2273 0.2273 0.0386 0.1549
0.0409 0.0531 0.1070 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12436.49298033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61676333
PAW double counting = 12913.77258670 -12355.51285552
entropy T*S EENTRO = 0.02651340
eigenvalues EBANDS = -785.43177921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.11568546 eV
energy without entropy = -173.14219886 energy(sigma->0) = -173.12452326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.6279499E+00 (-0.2879269E-01)
number of electron 135.9999991 magnetization 0.0742402
augmentation part -6.9211130 magnetization 0.0682997
Broyden mixing:
rms(total) = 0.26537E+00 rms(broyden)= 0.26537E+00
rms(prec ) = 0.27017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
14.4713 5.7471 4.6469 2.5752 2.5752 2.1912 1.3140 1.3140 1.3302 0.8522
0.8522 0.8559 0.8559 0.7835 0.7835 0.6303 0.6303 0.6313 0.6313 0.5783
0.5783 0.5393 0.5393 0.3755 0.4222 0.3050 0.0386 0.2273 0.2273 0.2246
0.1549 0.0531 0.0409 0.0013 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12436.31364758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61294533
PAW double counting = 12909.33246164 -12351.07629125
entropy T*S EENTRO = 0.02647829
eigenvalues EBANDS = -786.23928397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.74363537 eV
energy without entropy = -173.77011366 energy(sigma->0) = -173.75246146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6389016E-02 (-0.5774946E-03)
number of electron 135.9999991 magnetization 0.0605742
augmentation part -6.9213019 magnetization 0.0550212
Broyden mixing:
rms(total) = 0.26483E+00 rms(broyden)= 0.26483E+00
rms(prec ) = 0.26948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
14.1704 5.4736 5.4736 2.8031 2.8031 1.7008 1.7008 1.2858 1.2858 0.8521
0.8521 0.8908 0.8908 0.8286 0.8286 0.7031 0.6362 0.6362 0.6132 0.6132
0.5383 0.5383 0.5454 0.5207 0.5207 0.3755 0.3050 0.0386 0.2246 0.2273
0.2273 0.0409 0.0531 0.1549 0.0013 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12436.30143891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61492942
PAW double counting = 12914.29609209 -12356.04040446
entropy T*S EENTRO = 0.02645967
eigenvalues EBANDS = -786.24261816
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.73724635 eV
energy without entropy = -173.76370602 energy(sigma->0) = -173.74606624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1830
total energy-change (2. order) : 0.2326788E+01 (-0.5528106E+00)
number of electron 135.9999992 magnetization 0.0592675
augmentation part -6.9252728 magnetization 0.0596307
Broyden mixing:
rms(total) = 0.29831E+00 rms(broyden)= 0.29828E+00
rms(prec ) = 0.31672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
14.2034 5.4519 5.4519 2.8002 2.8002 1.7211 1.7211 1.2664 1.2664 0.8521
0.8521 0.8979 0.8979 0.8238 0.8238 0.7135 0.6346 0.6346 0.6122 0.6122
0.5389 0.5389 0.5324 0.5017 0.5017 0.3755 0.3050 0.0386 0.2246 0.2273
0.2273 0.1549 0.0531 0.0409 0.0292 0.0013 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12435.77944105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61830355
PAW double counting = 12920.26479070 -12362.00485464
entropy T*S EENTRO = 0.02640350
eigenvalues EBANDS = -784.43864631
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.41045851 eV
energy without entropy = -171.43686202 energy(sigma->0) = -171.41925968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) :-0.1571387E+01 (-0.2410139E+00)
number of electron 135.9999991 magnetization 0.0570128
augmentation part -6.9232866 magnetization 0.0553683
Broyden mixing:
rms(total) = 0.26258E+00 rms(broyden)= 0.26257E+00
rms(prec ) = 0.27086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
14.1768 5.4835 5.4835 2.7376 2.7376 1.6941 1.6941 1.3292 1.3292 0.8519
0.8519 0.8797 0.8797 0.8374 0.8374 0.7564 0.6450 0.6450 0.6030 0.6030
0.5800 0.5800 0.5606 0.5377 0.5377 0.3755 0.3050 0.2273 0.2273 0.2246
0.0386 0.0409 0.1549 0.1298 0.1298 0.0531 0.0013 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12435.67043832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61586555
PAW double counting = 12919.48676972 -12361.22843959
entropy T*S EENTRO = 0.02637706
eigenvalues EBANDS = -786.11984166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.98184550 eV
energy without entropy = -173.00822256 energy(sigma->0) = -172.99063786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.2822324E+00 (-0.1211574E-01)
number of electron 135.9999991 magnetization 0.0435563
augmentation part -6.9222553 magnetization 0.0413634
Broyden mixing:
rms(total) = 0.26314E+00 rms(broyden)= 0.26313E+00
rms(prec ) = 0.26974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
14.4100 5.8018 5.8018 2.9530 2.9530 1.9332 1.9332 1.3266 1.3266 1.0423
1.0423 0.8521 0.8521 0.9026 0.9026 0.7692 0.7692 0.6259 0.6259 0.6256
0.6256 0.5898 0.5898 0.5390 0.5390 0.3755 0.4040 0.3050 0.0386 0.2273
0.2273 0.2246 0.3166 0.0409 0.0013 0.0531 0.0969 0.1549 0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12435.31231775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62443154
PAW double counting = 12920.58657511 -12362.32912818
entropy T*S EENTRO = 0.02637095
eigenvalues EBANDS = -786.75073936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.26407793 eV
energy without entropy = -173.29044889 energy(sigma->0) = -173.27286825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.1015527E+05 (-0.9415347E+04)
number of electron 136.0000011 magnetization 0.0529953
augmentation part -6.7704332 magnetization -10.7752713
Broyden mixing:
rms(total) = 0.72310E+01 rms(broyden)= 0.70339E+01
rms(prec ) = 0.73038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
13.7658 5.8764 5.8764 2.9033 2.9033 1.9478 1.9478 1.3462 1.3462 1.0495
1.0495 0.8522 0.8522 0.9024 0.9024 0.7793 0.7793 0.6263 0.6263 0.6238
0.6238 0.5772 0.5772 0.5390 0.5390 0.3755 0.4053 0.3050 0.0386 0.2273
0.2273 0.2246 0.3167 0.0409 0.0531 0.0002 0.0013 0.0968 0.1549 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12434.82564940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63215609
PAW double counting = 12928.07716056 -12370.34047666
entropy T*S EENTRO = -0.00862266
eigenvalues EBANDS = -10941.93927113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10328.52942255 eV
energy without entropy = -10328.52079989 energy(sigma->0) = -10328.52654833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.1017927E+05 (-0.7669875E+03)
number of electron 135.9999991 magnetization 0.4036803
augmentation part -6.7930487 magnetization -5.1732558
Broyden mixing:
rms(total) = 0.16514E+01 rms(broyden)= 0.96712E+00
rms(prec ) = 0.98251E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
13.8626 5.8851 5.8851 2.8945 2.8945 1.9767 1.9767 1.3526 1.3526 1.0425
1.0425 0.8522 0.8522 0.9015 0.9015 0.7749 0.7749 0.6262 0.6262 0.6216
0.6216 0.5748 0.5748 0.5389 0.5389 0.3755 0.4150 0.3050 0.2273 0.2273
0.2246 0.0386 0.3113 0.0409 0.0531 0.0968 0.1549 0.1447 0.0005 0.0013
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12434.50484076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.48251139
PAW double counting = 12926.32584220 -12368.08017717
entropy T*S EENTRO = 0.00025958
eigenvalues EBANDS = -769.65823334
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.26006804 eV
energy without entropy = -149.26032762 energy(sigma->0) = -149.26015457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.2104997E+02 (-0.1003057E+02)
number of electron 135.9999991 magnetization 0.1210134
augmentation part -6.9036216 magnetization -0.3798330
Broyden mixing:
rms(total) = 0.36982E+00 rms(broyden)= 0.25438E+00
rms(prec ) = 0.26297E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
13.7500 5.8762 5.8762 2.9016 2.9016 1.9876 1.9876 1.3382 1.3382 1.0453
1.0453 0.8522 0.8522 0.9008 0.9008 0.7736 0.7736 0.6260 0.6260 0.6218
0.6218 0.5765 0.5765 0.5390 0.5390 0.3755 0.4225 0.3050 0.2246 0.2273
0.2273 0.3065 0.0386 0.1549 0.1451 0.0965 0.0531 0.0409 0.0137 0.0137
0.0015 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12441.44029968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.98008522
PAW double counting = 13053.53384720 -12495.26492866
entropy T*S EENTRO = 0.00761490
eigenvalues EBANDS = -778.30577930
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.31003792 eV
energy without entropy = -170.31765282 energy(sigma->0) = -170.31257622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.3224647E+01 (-0.1883260E+01)
number of electron 135.9999991 magnetization 0.1472867
augmentation part -6.9168500 magnetization 0.0880239
Broyden mixing:
rms(total) = 0.26611E+00 rms(broyden)= 0.26000E+00
rms(prec ) = 0.26479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
13.7237 5.8850 5.8850 2.9206 2.9206 1.9673 1.9673 1.3294 1.3294 1.0507
1.0507 0.8522 0.8522 0.9027 0.9027 0.7766 0.7766 0.6262 0.6262 0.6234
0.6234 0.5758 0.5758 0.5390 0.5390 0.3755 0.4190 0.3050 0.2273 0.2273
0.2246 0.1132 0.1132 0.3131 0.0386 0.0409 0.0015 0.0013 0.0211 0.0531
0.0981 0.1549 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12436.20945756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55826999
PAW double counting = 13126.98412721 -12568.72863326
entropy T*S EENTRO = 0.02549511
eigenvalues EBANDS = -786.18753924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.53468489 eV
energy without entropy = -173.56018000 energy(sigma->0) = -173.54318326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.1414369E-01 (-0.6462755E-01)
number of electron 135.9999991 magnetization 0.1971840
augmentation part -6.9212115 magnetization 0.1690584
Broyden mixing:
rms(total) = 0.25710E+00 rms(broyden)= 0.25685E+00
rms(prec ) = 0.26027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
13.6402 5.9186 5.9186 2.9641 2.9641 1.9089 1.9089 1.3275 1.3275 1.0618
1.0618 0.8521 0.8521 0.9054 0.9054 0.7844 0.7844 0.6267 0.6267 0.6229
0.6229 0.5767 0.5767 0.5390 0.5390 0.3725 0.3725 0.4415 0.3755 0.3050
0.2273 0.2273 0.0409 0.0386 0.0015 0.0013 0.0220 0.0531 0.1012 0.1335
0.1549 0.2605 0.2246 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12436.46655932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65472657
PAW double counting = 13106.87415989 -12548.58591411
entropy T*S EENTRO = 0.02635591
eigenvalues EBANDS = -785.88173722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.54882858 eV
energy without entropy = -173.57518449 energy(sigma->0) = -173.55761388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) : 0.2760908E+00 (-0.8007012E-02)
number of electron 135.9999991 magnetization 0.2197896
augmentation part -6.9216820 magnetization 0.1958756
Broyden mixing:
rms(total) = 0.24420E+00 rms(broyden)= 0.24419E+00
rms(prec ) = 0.24834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
6.2841 3.2225 3.0088 3.0088 1.6347 1.6347 1.2856 1.2856 0.9787 0.9787
1.1161 1.1161 0.6533 0.6533 0.7882 0.7882 0.6041 0.6041 0.6973 0.6973
0.5973 0.5973 0.6091 0.6091 0.5630 0.1487 0.1487 0.4537 0.3806 0.3806
0.3002 0.2527 0.2527 0.1017 0.1017 0.0424 0.0328 0.0328 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12436.86994784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68796709
PAW double counting = 13098.19778503 -12539.90246828
entropy T*S EENTRO = 0.02641773
eigenvalues EBANDS = -785.17615014
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.27273774 eV
energy without entropy = -173.29915547 energy(sigma->0) = -173.28154365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.5062379E+00 (-0.1959077E-01)
number of electron 135.9999991 magnetization 0.2222810
augmentation part -6.9209047 magnetization 0.1996206
Broyden mixing:
rms(total) = 0.24286E+00 rms(broyden)= 0.24286E+00
rms(prec ) = 0.24521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
6.6091 3.2353 2.9827 2.9827 1.4621 1.4621 1.6276 1.6276 1.2329 1.2329
1.1367 1.1367 0.6664 0.6664 0.7516 0.7516 0.7492 0.7492 0.6045 0.6045
0.0399 0.0830 0.0830 0.0004 0.0013 0.0349 0.0349 0.1115 0.2278 0.2278
0.2689 0.2689 0.4946 0.4946 0.4076 0.4076 0.5961 0.5961 0.6084 0.6084
0.5700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.46056922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69903472
PAW double counting = 13108.13363845 -12549.84229984
entropy T*S EENTRO = 0.02645439
eigenvalues EBANDS = -785.07675749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.77897560 eV
energy without entropy = -173.80542998 energy(sigma->0) = -173.78779372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.4626318E-02 (-0.4472752E-03)
number of electron 135.9999991 magnetization 0.2230913
augmentation part -6.9206467 magnetization 0.2017647
Broyden mixing:
rms(total) = 0.24170E+00 rms(broyden)= 0.24170E+00
rms(prec ) = 0.24403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
7.1114 3.1268 3.1268 2.8386 1.9792 1.9792 1.9085 1.5355 1.2905 1.2905
1.0886 1.0886 0.7229 0.7229 0.8222 0.8222 0.7614 0.7614 0.6113 0.6113
0.1641 0.1641 0.0424 0.0005 0.0012 0.0354 0.0354 0.0473 0.1330 0.2500
0.2500 0.6122 0.6122 0.5051 0.5051 0.6125 0.6125 0.5642 0.5642 0.3527
0.3527 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.44101001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70156950
PAW double counting = 13092.28889867 -12533.99613382
entropy T*S EENTRO = 0.02645356
eigenvalues EBANDS = -785.09058101
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.77434928 eV
energy without entropy = -173.80080283 energy(sigma->0) = -173.78316713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2324215E-01 (-0.6397276E-04)
number of electron 135.9999991 magnetization 0.2205353
augmentation part -6.9207202 magnetization 0.2017921
Broyden mixing:
rms(total) = 0.24038E+00 rms(broyden)= 0.24038E+00
rms(prec ) = 0.24264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
8.1209 3.2589 3.2589 2.2577 2.2577 2.2894 2.2894 1.4718 1.4718 1.5178
1.1053 1.1053 0.8113 0.8113 0.8093 0.8093 0.8124 0.8124 0.1753 0.1753
0.0426 0.0004 0.0012 0.0330 0.0330 0.0424 0.6013 0.6013 0.1459 0.2504
0.2504 0.3563 0.3563 0.3680 0.4897 0.4897 0.6368 0.6368 0.6224 0.6224
0.5840 0.5840 0.5734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.47378666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70368502
PAW double counting = 13076.38012126 -12518.08878576
entropy T*S EENTRO = 0.02642103
eigenvalues EBANDS = -785.07746912
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.79759142 eV
energy without entropy = -173.82401245 energy(sigma->0) = -173.80639843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.6003732E-02 (-0.2364017E-04)
number of electron 135.9999991 magnetization 0.2150787
augmentation part -6.9207200 magnetization 0.1986124
Broyden mixing:
rms(total) = 0.23814E+00 rms(broyden)= 0.23814E+00
rms(prec ) = 0.24031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
8.6249 3.3528 3.3528 2.6748 2.1555 2.1555 2.0372 2.0372 1.4989 1.4989
0.8709 0.8709 1.1325 1.1325 0.8082 0.8082 0.8247 0.8247 0.1682 0.1682
0.0420 0.0012 0.0003 0.0292 0.0292 0.0424 0.6183 0.6183 0.1490 0.2562
0.2562 0.3539 0.3539 0.4962 0.4962 0.3827 0.6554 0.6554 0.6470 0.6470
0.6047 0.6047 0.5510 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.60551426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70689271
PAW double counting = 13065.39477969 -12507.10344596
entropy T*S EENTRO = 0.02640008
eigenvalues EBANDS = -784.94851483
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.80359515 eV
energy without entropy = -173.82999523 energy(sigma->0) = -173.81239518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1695
total energy-change (2. order) : 0.2605018E-02 (-0.7307334E-05)
number of electron 135.9999991 magnetization 0.2170507
augmentation part -6.9206384 magnetization 0.2018750
Broyden mixing:
rms(total) = 0.23623E+00 rms(broyden)= 0.23623E+00
rms(prec ) = 0.23831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
8.1755 3.3736 3.3736 2.1543 2.1543 1.8836 1.8836 1.5147 1.5147 0.8171
0.8171 0.8428 0.8428 0.9510 0.9510 0.5635 0.5635 0.2358 0.2358 0.0406
0.0207 0.0207 0.0005 0.0012 0.0399 0.0823 0.1181 0.8255 0.8255 0.3061
0.3061 0.7234 0.7234 0.5438 0.5438 0.5965 0.5965 0.5608 0.5608 0.5666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.74313736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70945545
PAW double counting = 13059.84991551 -12501.55777587
entropy T*S EENTRO = 0.02639625
eigenvalues EBANDS = -784.80652607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.80099014 eV
energy without entropy = -173.82738639 energy(sigma->0) = -173.80978889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.2904864E-02 (-0.6514395E-05)
number of electron 135.9999991 magnetization 0.2130703
augmentation part -6.9205912 magnetization 0.1965033
Broyden mixing:
rms(total) = 0.23605E+00 rms(broyden)= 0.23605E+00
rms(prec ) = 0.23810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
8.1361 3.3876 3.3876 1.9272 1.9272 2.1360 2.1360 1.6498 1.4584 0.8281
0.8281 1.0389 0.8091 0.8091 0.5828 0.5828 0.0386 0.0237 0.0237 0.0006
0.0013 0.0269 0.0785 0.1341 0.2503 0.2503 0.9204 0.8266 0.8266 0.3193
0.3193 0.7602 0.7602 0.5554 0.5554 0.6522 0.5981 0.5981 0.5718 0.5718
0.5360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.88389902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70479624
PAW double counting = 13065.59236205 -12507.30037625
entropy T*S EENTRO = 0.02641076
eigenvalues EBANDS = -784.66737942
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.79808527 eV
energy without entropy = -173.82449603 energy(sigma->0) = -173.80688886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) :-0.3316818E-02 (-0.1100067E-04)
number of electron 135.9999991 magnetization 0.2093100
augmentation part -6.9206599 magnetization 0.1940358
Broyden mixing:
rms(total) = 0.23465E+00 rms(broyden)= 0.23465E+00
rms(prec ) = 0.23674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0235
7.7561 3.4193 3.4193 2.2562 2.2562 2.0806 2.0806 1.7676 1.2199 1.2199
1.1162 0.8054 0.8054 0.8870 0.8870 0.8896 0.8896 0.5867 0.5867 0.0393
0.0275 0.0275 0.0006 0.0013 0.0276 0.2071 0.2071 0.0976 0.1312 0.3124
0.3124 0.7107 0.7107 0.7408 0.5247 0.5247 0.6189 0.6189 0.5038 0.5839
0.5839 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.84931235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70301496
PAW double counting = 13059.95242440 -12501.66069255
entropy T*S EENTRO = 0.02640246
eigenvalues EBANDS = -784.70680193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.80140209 eV
energy without entropy = -173.82780455 energy(sigma->0) = -173.81020291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1803
total energy-change (2. order) : 0.4527215E-02 (-0.1240199E-04)
number of electron 135.9999991 magnetization 0.2026609
augmentation part -6.9206643 magnetization 0.1884059
Broyden mixing:
rms(total) = 0.23284E+00 rms(broyden)= 0.23284E+00
rms(prec ) = 0.23500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
7.5294 3.4520 3.4520 2.3690 2.3690 2.4500 1.7941 1.7941 1.4996 1.4996
1.1665 0.7999 0.7999 0.9754 0.9754 0.0400 0.1868 0.1868 0.0374 0.0374
0.0006 0.0013 0.0289 0.1102 0.1102 0.5185 0.5185 0.3086 0.3086 0.6417
0.6417 0.7785 0.7785 0.6304 0.6304 0.7587 0.6838 0.6838 0.5165 0.5913
0.5913 0.5712 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.80336192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70190507
PAW double counting = 13053.38209879 -12495.08932468
entropy T*S EENTRO = 0.02640254
eigenvalues EBANDS = -784.75037737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.79687488 eV
energy without entropy = -173.82327741 energy(sigma->0) = -173.80567572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1731
total energy-change (2. order) : 0.9170777E-02 (-0.1466621E-04)
number of electron 135.9999991 magnetization 0.1990766
augmentation part -6.9206314 magnetization 0.1854712
Broyden mixing:
rms(total) = 0.23076E+00 rms(broyden)= 0.23076E+00
rms(prec ) = 0.23302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
7.5204 3.4415 3.4415 2.7407 2.4018 2.4018 1.8324 1.8324 1.5019 1.5019
1.2105 0.7847 0.7847 0.9850 0.9850 0.6949 0.6949 0.2123 0.2123 0.0384
0.0079 0.0079 0.0001 0.0001 0.0287 0.1687 0.1687 0.4681 0.4681 0.8324
0.8324 0.2969 0.2969 0.7429 0.7176 0.7176 0.5513 0.5513 0.6191 0.6191
0.5272 0.5272 0.5809 0.5809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.78018421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69996786
PAW double counting = 13046.72768867 -12488.43358327
entropy T*S EENTRO = 0.02640720
eigenvalues EBANDS = -784.76765746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.78770410 eV
energy without entropy = -173.81411129 energy(sigma->0) = -173.79650650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) : 0.1205205E-02 (-0.4437537E-05)
number of electron 135.9999991 magnetization -0.3858627
augmentation part -6.9206317 magnetization -0.3992579
Broyden mixing:
rms(total) = 0.22958E+00 rms(broyden)= 0.22958E+00
rms(prec ) = 0.23189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
3.8654 1.9183 1.9183 2.1616 2.1616 1.6167 1.6167 2.0461 1.4524 1.4524
1.2637 0.9939 0.9939 0.0344 0.0392 0.0392 0.0416 0.0013 0.0007 0.3407
0.3407 0.1447 0.4535 0.4535 0.2516 0.3662 0.8511 0.8511 0.7614 0.7614
0.7645 0.7645 0.6139 0.6139 0.6100 0.6100 0.5663 0.5663 0.6189 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12437.78933093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69832590
PAW double counting = 13043.62100275 -12485.32664535
entropy T*S EENTRO = 0.02640903
eigenvalues EBANDS = -784.75920132
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.78649889 eV
energy without entropy = -173.81290792 energy(sigma->0) = -173.79530190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3031045E-01 (-0.5458056E-01)
number of electron 135.9999991 magnetization -0.4062715
augmentation part -6.9189156 magnetization -0.3671575
Broyden mixing:
rms(total) = 0.12778E+00 rms(broyden)= 0.12776E+00
rms(prec ) = 0.13215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
4.1026 2.1264 2.1264 2.1535 2.1535 2.1020 1.5855 1.5855 1.7374 1.3808
1.1577 1.0741 1.0741 0.0356 0.0540 0.0540 0.0330 0.0013 0.0007 0.3436
0.3436 0.1599 0.2136 0.2960 0.4751 0.4751 0.7042 0.7042 0.8333 0.8333
0.7778 0.7778 0.7061 0.6363 0.6363 0.6423 0.5621 0.5621 0.5553 0.5553
0.5878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12446.01901952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.52428698
PAW double counting = 12565.05027774 -12006.80292233
entropy T*S EENTRO = 0.02703267
eigenvalues EBANDS = -776.68748377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.81680934 eV
energy without entropy = -173.84384202 energy(sigma->0) = -173.82582023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.7229155E-01 (-0.2670810E-02)
number of electron 135.9999991 magnetization -0.4034607
augmentation part -6.9181957 magnetization -0.3734067
Broyden mixing:
rms(total) = 0.10424E+00 rms(broyden)= 0.10424E+00
rms(prec ) = 0.10754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9213
4.7348 2.1202 2.1202 2.3473 2.3473 2.0479 1.5297 1.5297 1.7356 1.4135
1.4135 1.0419 1.0419 0.2996 0.2996 0.0358 0.0600 0.0600 0.0316 0.0013
0.0007 0.8556 0.8556 0.1600 0.2182 0.4356 0.4356 0.7333 0.7333 0.3445
0.8338 0.7468 0.7468 0.7093 0.5931 0.5931 0.5843 0.5843 0.5959 0.5826
0.5826 0.5599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12446.04424637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.58161510
PAW double counting = 12599.25061639 -12040.99010646
entropy T*S EENTRO = 0.02706762
eigenvalues EBANDS = -776.69040982
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.88910090 eV
energy without entropy = -173.91616852 energy(sigma->0) = -173.89812344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3234
total energy-change (2. order) :-0.7829188E+04 (-0.7168725E+04)
number of electron 136.0000356 magnetization -0.3824176
augmentation part -6.7694875 magnetization 1.3595713
Broyden mixing:
rms(total) = 0.92979E+01 rms(broyden)= 0.90183E+01
rms(prec ) = 0.97742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
4.7442 2.1652 2.1652 2.3586 2.3586 1.9963 1.7246 1.4619 1.4619 1.4174
1.4174 1.0404 1.0404 0.8555 0.8555 0.2983 0.2983 0.0362 0.0607 0.0607
0.0335 0.0013 0.0002 0.0007 0.1571 0.2267 0.4427 0.4427 0.7294 0.7294
0.3456 0.8198 0.7519 0.7519 0.7117 0.5592 0.5592 0.6079 0.6079 0.5546
0.5837 0.5837 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12446.06049804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60982804
PAW double counting = 12614.11929100 -12049.60311995
entropy T*S EENTRO = -0.02137638
eigenvalues EBANDS = -8612.04122472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8003.07716328 eV
energy without entropy = -8003.05578690 energy(sigma->0) = -8003.07003782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6171671E+04 (-0.8420859E+03)
number of electron 136.0000186 magnetization -0.4093475
augmentation part -6.8681358 magnetization 3.6016976
Broyden mixing:
rms(total) = 0.72264E+01 rms(broyden)= 0.70703E+01
rms(prec ) = 0.73272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
4.7568 2.1553 2.1553 2.3550 2.3550 1.9872 1.4795 1.4795 1.7113 1.4781
1.4781 1.0186 1.0186 0.8685 0.8685 0.2980 0.2980 0.7321 0.7321 0.8354
0.7531 0.7531 0.4410 0.4410 0.7125 0.6078 0.6078 0.5605 0.5605 0.5972
0.5829 0.5829 0.5530 0.3479 0.2237 0.1595 0.0596 0.0596 0.0357 0.0363
0.0026 0.0013 0.0012 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8968.05180515
-Hartree energ DENC = -12447.35493414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.37519616
PAW double counting = 12609.63554675 -12051.45375398
entropy T*S EENTRO = -0.01821083
eigenvalues EBANDS = -2438.97896984
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1831.40592537 eV
energy without entropy = -1831.38771454 energy(sigma->0) = -1831.39985509
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----------------------------------------- Iteration 1( 65) ---------------------------------------
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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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