vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 06:45:34
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 0.929 0.527 0.107- 19 2.31 14 2.39 3 2.43
2 0.850 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 2.63
5 0.818 0.332 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.421 0.518- 8 2.33 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 2.33 22 2.38 4 2.63 18 2.64
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 2.35 9 2.36 25 2.42 6 2.42
12 0.014 0.205 0.760- 26 2.35 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 0.864 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 0.819- 14 2.33 30 2.35 11 2.35 15 2.38
17 0.422 0.461 0.122- 19 2.30 30 2.33 3 2.35 23 2.50
18 0.363 0.290 0.422- 4 2.29 29 2.32 20 2.35 8 2.64
19 0.691 0.483 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 2.42 2 2.42
21 0.326 0.317 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 2.44 27 2.48 25 2.48
23 0.562 0.347 0.142- 20 2.34 5 2.34 21 2.38 17 2.50
24 0.692 0.429 0.401- 19 2.34 22 2.37 6 2.39 20 2.42
25 0.317 0.555 0.549- 35 1.79 11 2.42 22 2.48 27 2.57
26 0.274 0.231 0.865- 12 2.35 21 2.35 28 2.40 15 2.50
27 0.599 0.517 0.657- 35 1.67 9 2.36 32 2.36 22 2.48 25 2.57
28 0.538 0.208 0.753- 10 2.38 26 2.40 31 2.52
29 0.396 0.329 0.623- 18 2.32 15 2.33 31 2.37 22 2.44
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.668 0.325 0.727- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.52
32 0.630 0.435 0.815- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.655 0.707 0.621- 34 0.71
34 0.674 0.719 0.562- 33 0.71
35 0.457 0.581 0.672- 27 1.67 25 1.79
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.929406980 0.527387170 0.106886350
0.849783440 0.233030560 0.427849660
0.136154000 0.447842870 0.195880950
0.092245840 0.283251420 0.333987250
0.818017580 0.331903940 0.026918890
0.956558470 0.421053510 0.517990960
0.081965280 0.333162280 0.137219590
0.198842230 0.406332160 0.390213410
0.831909820 0.545119510 0.524080000
0.771921900 0.243266240 0.881815510
0.062908570 0.509854010 0.652884890
0.014070110 0.205285450 0.759857240
0.901994970 0.309923740 0.593388480
0.863587970 0.442721760 0.955365840
0.138936910 0.323266660 0.736871930
0.098094180 0.434234840 0.819276300
0.422185930 0.460867770 0.121857810
0.363495500 0.289955220 0.421521580
0.690735080 0.482574400 0.208252370
0.641778380 0.312616680 0.341209770
0.326137240 0.316679540 0.010860400
0.433803500 0.438532180 0.520898380
0.562383700 0.346786890 0.142224680
0.692166720 0.429325360 0.401433560
0.316636390 0.555038110 0.549098790
0.273594930 0.231104860 0.864634900
0.598745770 0.516847910 0.656702450
0.537909390 0.208401410 0.752556330
0.396241120 0.328953300 0.622714620
0.367853070 0.425656000 0.920424590
0.668398150 0.325368570 0.726611590
0.630150820 0.435392240 0.815204460
0.654977680 0.706602660 0.621078020
0.674453910 0.719373190 0.561774960
0.457414800 0.580959710 0.672345670
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)
0.92940698 0.52738717 0.10688635
0.84978344 0.23303056 0.42784966
0.13615400 0.44784287 0.19588095
0.09224584 0.28325142 0.33398725
0.81801758 0.33190394 0.02691889
0.95655847 0.42105351 0.51799096
0.08196528 0.33316228 0.13721959
0.19884223 0.40633216 0.39021341
0.83190982 0.54511951 0.52408000
0.77192190 0.24326624 0.88181551
0.06290857 0.50985401 0.65288489
0.01407011 0.20528545 0.75985724
0.90199497 0.30992374 0.59338848
0.86358797 0.44272176 0.95536584
0.13893691 0.32326666 0.73687193
0.09809418 0.43423484 0.81927630
0.42218593 0.46086777 0.12185781
0.36349550 0.28995522 0.42152158
0.69073508 0.48257440 0.20825237
0.64177838 0.31261668 0.34120977
0.32613724 0.31667954 0.01086040
0.43380350 0.43853218 0.52089838
0.56238370 0.34678689 0.14222468
0.69216672 0.42932536 0.40143356
0.31663639 0.55503811 0.54909879
0.27359493 0.23110486 0.86463490
0.59874577 0.51684791 0.65670245
0.53790939 0.20840141 0.75255633
0.39624112 0.32895330 0.62271462
0.36785307 0.42565600 0.92042459
0.66839815 0.32536857 0.72661159
0.63015082 0.43539224 0.81520446
0.65497768 0.70660266 0.62107802
0.67445391 0.71937319 0.56177496
0.45741480 0.58095971 0.67234567
position of ions in cartesian coordinates (Angst):
7.12213863 10.37006666 1.15835517
6.51197548 4.58210320 4.63671801
1.04336172 8.80597914 2.12281278
0.70688910 5.56960100 3.61950666
6.26855052 6.52626036 0.29172701
7.33020321 8.27921727 5.61360271
0.62810814 6.55100323 1.48708437
1.52374789 7.98974990 4.22884418
6.37500814 10.71873944 5.67959122
5.91531471 4.78336840 9.55646395
0.48207466 10.02531038 7.07548330
0.10782066 4.03654833 8.23477047
6.91207765 6.09406149 6.43070524
6.61776097 8.70528224 10.35354800
1.06468744 6.35642466 7.98567269
0.75170551 8.53840308 8.87871027
3.23525300 9.06208905 1.32060477
2.78550237 5.70141849 4.56813896
5.29317199 9.48890868 2.25688508
4.91801190 6.14701304 3.69777899
2.49922228 6.22690146 0.11769698
3.32427960 8.62290211 5.64511118
4.30960253 6.81890530 1.54132584
5.30414279 8.44186749 4.35043986
2.42641632 10.91376986 5.95072635
2.09658531 4.54423797 9.37027322
4.58824871 10.16283214 7.11685519
4.12205345 4.09781776 8.15564861
3.03643533 6.46824163 6.74852024
2.81889486 8.36971649 9.97488059
5.12200186 6.39775473 7.87447872
4.82890875 8.56116115 8.83458269
5.01915946 13.89399876 6.73078398
5.16840776 14.14510697 6.08810130
3.50521535 11.42346887 7.28638484
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 254499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1470 (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) : 0.5987356E+03 (-0.3891245E+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 = 8963.22719592
-Hartree energ DENC = -12244.49188456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17710369
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00451378
eigenvalues EBANDS = -197.27618299
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.73557911 eV
energy without entropy = 598.74009289 energy(sigma->0) = 598.73708370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.6877514E+03 (-0.6533468E+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 = 8963.22719592
-Hartree energ DENC = -12244.49188456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17710369
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00014127
eigenvalues EBANDS = -885.03194126
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01580665 eV
energy without entropy = -89.01566537 energy(sigma->0) = -89.01575956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7313717E+02 (-0.7136096E+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 = 8963.22719592
-Hartree energ DENC = -12244.49188456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17710369
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02495916
eigenvalues EBANDS = -958.14429131
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.15297459 eV
energy without entropy = -162.12801543 energy(sigma->0) = -162.14465487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.3028839E+01 (-0.3011272E+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 = 8963.22719592
-Hartree energ DENC = -12244.49188456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17710369
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02713018
eigenvalues EBANDS = -961.17095946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.18181376 eV
energy without entropy = -165.15468358 energy(sigma->0) = -165.17277037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1481265E+00 (-0.1480491E+00)
number of electron 135.9999985 magnetization 30.2871384
augmentation part -6.9899398 magnetization 27.1324386
Broyden mixing:
rms(total) = 0.25347E+01 rms(broyden)= 0.25345E+01
rms(prec ) = 0.26729E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12244.49188456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17710369
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02718023
eigenvalues EBANDS = -961.31903590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.32994025 eV
energy without entropy = -165.30276002 energy(sigma->0) = -165.32088017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2755493E+02 (-0.5772139E+01)
number of electron 135.9999986 magnetization 24.6835586
augmentation part -7.0365733 magnetization 21.3427954
Broyden mixing:
rms(total) = 0.15933E+01 rms(broyden)= 0.15932E+01
rms(prec ) = 0.16807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0254
1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12353.22406331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.88620005
PAW double counting = 6201.98535049 -5642.48767300
entropy T*S EENTRO = -0.00642519
eigenvalues EBANDS = -841.47098256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.77501000 eV
energy without entropy = -137.76858480 energy(sigma->0) = -137.77286827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.2838734E+03 (-0.1991659E+03)
number of electron 135.9999980 magnetization 24.3783163
augmentation part -7.1117369 magnetization 23.3301853
Broyden mixing:
rms(total) = 0.52206E+01 rms(broyden)= 0.51149E+01
rms(prec ) = 0.54239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5458
1.0410 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12450.23196935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.35701699
PAW double counting = 10050.00437181 -9491.82849135
entropy T*S EENTRO = -0.03972612
eigenvalues EBANDS = -1032.51054129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.64838967 eV
energy without entropy = -421.60866355 energy(sigma->0) = -421.63514763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) : 0.2921021E+03 (-0.2648378E+03)
number of electron 135.9999988 magnetization 21.0698157
augmentation part -7.0852278 magnetization 18.5893141
Broyden mixing:
rms(total) = 0.14318E+01 rms(broyden)= 0.11516E+01
rms(prec ) = 0.11914E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.4175 0.6467 0.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12447.17517543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.45892785
PAW double counting = 10172.05222617 -9613.49204320
entropy T*S EENTRO = -0.03598808
eigenvalues EBANDS = -748.75132773
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.54625249 eV
energy without entropy = -129.51026441 energy(sigma->0) = -129.53425646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.1172616E+02 (-0.1518062E+01)
number of electron 135.9999988 magnetization 17.2375172
augmentation part -7.0282149 magnetization 15.1972464
Broyden mixing:
rms(total) = 0.88196E+00 rms(broyden)= 0.86509E+00
rms(prec ) = 0.89881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
1.8525 0.8579 0.6055 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12466.18280441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.17795591
PAW double counting = 11665.72175240 -11107.07920066
entropy T*S EENTRO = -0.02931895
eigenvalues EBANDS = -737.83986524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.27240915 eV
energy without entropy = -141.24309019 energy(sigma->0) = -141.26263616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2847
total energy-change (2. order) :-0.8328421E+03 (-0.7303142E+03)
number of electron 136.0000014 magnetization 17.2379919
augmentation part -6.8972186 magnetization 12.9355156
Broyden mixing:
rms(total) = 0.83395E+01 rms(broyden)= 0.81624E+01
rms(prec ) = 0.89507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
1.8534 0.8582 0.6054 0.0752 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12486.57232274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.11030895
PAW double counting = 12754.68536873 -12190.44851975
entropy T*S EENTRO = 0.02125196
eigenvalues EBANDS = -1554.00499050
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -974.11453764 eV
energy without entropy = -974.13578959 energy(sigma->0) = -974.12162162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) : 0.8338200E+03 (-0.6575499E+03)
number of electron 135.9999987 magnetization 12.8291333
augmentation part -6.9190924 magnetization 11.6767973
Broyden mixing:
rms(total) = 0.15518E+01 rms(broyden)= 0.69512E+00
rms(prec ) = 0.71975E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
2.6162 0.8821 0.8821 0.6113 0.0751 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12487.72573792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.86783374
PAW double counting = 12727.76731934 -12170.67610217
entropy T*S EENTRO = -0.00333148
eigenvalues EBANDS = -717.10385482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.29455717 eV
energy without entropy = -140.29122569 energy(sigma->0) = -140.29344667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) :-0.3153374E+04 (-0.2842174E+04)
number of electron 135.9999995 magnetization 12.7422825
augmentation part -6.7587138 magnetization 10.4828897
Broyden mixing:
rms(total) = 0.96488E+01 rms(broyden)= 0.95440E+01
rms(prec ) = 0.10313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
2.6245 0.8790 0.8790 0.6129 0.0751 0.0031 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12513.03253310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.90008961
PAW double counting = 14198.52623870 -13623.32299040
entropy T*S EENTRO = -0.01298454
eigenvalues EBANDS = -3857.24117803
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3293.66855336 eV
energy without entropy = -3293.65556882 energy(sigma->0) = -3293.66422518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) : 0.3150889E+04 (-0.7239612E+03)
number of electron 135.9999988 magnetization 10.6659653
augmentation part -6.8718154 magnetization 9.1390448
Broyden mixing:
rms(total) = 0.15333E+01 rms(broyden)= 0.59738E+00
rms(prec ) = 0.62147E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
2.9178 0.9852 0.7044 0.7044 0.5123 0.0751 0.0156 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12514.41361788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.83761683
PAW double counting = 14228.42156097 -13671.64450567
entropy T*S EENTRO = -0.00020500
eigenvalues EBANDS = -691.61970155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.77910234 eV
energy without entropy = -142.77889734 energy(sigma->0) = -142.77903400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.1206123E+02 (-0.4159479E+01)
number of electron 135.9999988 magnetization 8.2241268
augmentation part -6.9244103 magnetization 7.7716469
Broyden mixing:
rms(total) = 0.55760E+00 rms(broyden)= 0.48429E+00
rms(prec ) = 0.50520E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7774
2.9111 1.2730 0.8230 0.8230 0.5366 0.5366 0.0751 0.0153 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12514.78181180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.91052490
PAW double counting = 14791.80924939 -14234.09235894
entropy T*S EENTRO = 0.00214510
eigenvalues EBANDS = -696.18201925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.84033678 eV
energy without entropy = -154.84248189 energy(sigma->0) = -154.84105182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1581428E+02 (-0.3219553E+01)
number of electron 135.9999988 magnetization 7.4889901
augmentation part -6.8890120 magnetization 7.4335459
Broyden mixing:
rms(total) = 0.80370E+00 rms(broyden)= 0.79896E+00
rms(prec ) = 0.84633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
2.9028 1.6322 0.8477 0.7592 0.5360 0.5360 0.0751 0.3172 0.0153 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12511.13709028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.05709337
PAW double counting = 14441.20689255 -13882.28182098
entropy T*S EENTRO = 0.00972316
eigenvalues EBANDS = -712.71021019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.65461550 eV
energy without entropy = -170.66433866 energy(sigma->0) = -170.65785655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) : 0.6873696E+01 (-0.2254581E+01)
number of electron 135.9999988 magnetization 4.2694282
augmentation part -6.9135683 magnetization 4.2798188
Broyden mixing:
rms(total) = 0.42542E+00 rms(broyden)= 0.42495E+00
rms(prec ) = 0.45121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8370
2.7278 2.7278 0.8603 0.8603 0.6574 0.5237 0.5237 0.0751 0.2325 0.0153
0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12512.26298723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.98391029
PAW double counting = 14304.97960703 -13746.91619886
entropy T*S EENTRO = 0.01476678
eigenvalues EBANDS = -702.92718088
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.78091985 eV
energy without entropy = -163.79568662 energy(sigma->0) = -163.78584211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7178140E+01 (-0.5790999E+00)
number of electron 135.9999988 magnetization 1.3100821
augmentation part -6.8945899 magnetization 1.3865323
Broyden mixing:
rms(total) = 0.40683E+00 rms(broyden)= 0.40680E+00
rms(prec ) = 0.43663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
5.0328 2.5890 0.9790 0.9790 0.8478 0.6569 0.5220 0.5220 0.0751 0.2357
0.0153 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12506.15303236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.74003771
PAW double counting = 13691.20165138 -13132.68661945
entropy T*S EENTRO = 0.02705460
eigenvalues EBANDS = -712.92305975
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95905967 eV
energy without entropy = -170.98611427 energy(sigma->0) = -170.96807787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.1501385E+01 (-0.4483425E+00)
number of electron 135.9999988 magnetization 1.1192223
augmentation part -6.8961558 magnetization 1.1263228
Broyden mixing:
rms(total) = 0.27089E+00 rms(broyden)= 0.27080E+00
rms(prec ) = 0.29827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
5.6678 2.5532 1.0919 1.0919 0.8231 0.8231 0.5734 0.5206 0.5206 0.0751
0.2354 0.0153 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12502.68117099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.91454111
PAW double counting = 13389.55789103 -12831.19493442
entropy T*S EENTRO = 0.02529571
eigenvalues EBANDS = -715.56796901
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.46044517 eV
energy without entropy = -172.48574088 energy(sigma->0) = -172.46887707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.5244646E+01 (-0.2646386E+01)
number of electron 135.9999988 magnetization 1.0513866
augmentation part -6.8848693 magnetization 1.0241183
Broyden mixing:
rms(total) = 0.71235E+00 rms(broyden)= 0.71123E+00
rms(prec ) = 0.73130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
5.7754 2.5967 1.1920 1.1920 0.7549 0.7549 0.5750 0.5114 0.5114 0.0751
0.2342 0.1296 0.0153 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12497.93627052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.50467681
PAW double counting = 13241.12706536 -12683.14492519
entropy T*S EENTRO = 0.02694840
eigenvalues EBANDS = -724.58821604
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.70509118 eV
energy without entropy = -177.73203957 energy(sigma->0) = -177.71407398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1161327E+02 (-0.1432196E+02)
number of electron 135.9999987 magnetization 1.0477444
augmentation part -6.9094137 magnetization 1.0443137
Broyden mixing:
rms(total) = 0.51454E+00 rms(broyden)= 0.51251E+00
rms(prec ) = 0.54089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
5.7093 2.6753 1.2271 1.2271 0.7473 0.7473 0.5722 0.5267 0.5267 0.0751
0.2479 0.2479 0.0153 0.0031 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12496.85021651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.61618029
PAW double counting = 13186.30815702 -12628.79066421
entropy T*S EENTRO = 0.02714072
eigenvalues EBANDS = -713.48504524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.09182489 eV
energy without entropy = -166.11896561 energy(sigma->0) = -166.10087180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.6765330E+01 (-0.2834702E+01)
number of electron 135.9999988 magnetization 0.6685750
augmentation part -6.8946680 magnetization 0.6596631
Broyden mixing:
rms(total) = 0.22475E+00 rms(broyden)= 0.22446E+00
rms(prec ) = 0.25248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
6.1488 3.0012 1.5699 0.9823 0.8595 0.8595 0.6565 0.6565 0.5244 0.5244
0.0751 0.2295 0.2295 0.0153 0.0031 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12494.19856231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.77167161
PAW double counting = 13078.52604166 -12520.26674834
entropy T*S EENTRO = 0.02718738
eigenvalues EBANDS = -723.48838562
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.85715522 eV
energy without entropy = -172.88434260 energy(sigma->0) = -172.86621768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) : 0.9334455E+00 (-0.1909822E+00)
number of electron 135.9999988 magnetization 0.4502415
augmentation part -6.9018913 magnetization 0.4465308
Broyden mixing:
rms(total) = 0.21206E+00 rms(broyden)= 0.21204E+00
rms(prec ) = 0.23477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
6.4036 2.8308 1.8228 1.0777 0.8810 0.8810 0.6769 0.6769 0.5346 0.5346
0.3823 0.2520 0.2520 0.0751 0.0153 0.0031 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12486.31221090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.24541172
PAW double counting = 12862.50505544 -12304.37062725
entropy T*S EENTRO = 0.02731872
eigenvalues EBANDS = -729.84281762
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.92370971 eV
energy without entropy = -171.95102843 energy(sigma->0) = -171.93281595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.6704392E+02 (-0.4089340E+02)
number of electron 135.9999985 magnetization 0.4447005
augmentation part -6.8614694 magnetization -0.0693505
Broyden mixing:
rms(total) = 0.56391E+01 rms(broyden)= 0.55456E+01
rms(prec ) = 0.58886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9650
6.4059 2.8300 1.8278 1.0728 0.8805 0.8805 0.6779 0.6779 0.5346 0.5346
0.3804 0.2523 0.2523 0.0751 0.0153 0.0031 0.0671 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12482.33796160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41891945
PAW double counting = 12889.42996307 -12329.38987072
entropy T*S EENTRO = -0.00892739
eigenvalues EBANDS = -802.55690118
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.96763365 eV
energy without entropy = -238.95870626 energy(sigma->0) = -238.96465785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.4557782E+03 (-0.1796517E+03)
number of electron 135.9999978 magnetization 0.4439313
augmentation part -6.9972909 magnetization -0.9815643
Broyden mixing:
rms(total) = 0.95635E+01 rms(broyden)= 0.94530E+01
rms(prec ) = 0.10238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9138
6.4444 2.7610 1.8504 1.0024 0.8766 0.8766 0.7065 0.7065 0.5312 0.5312
0.4073 0.2489 0.2489 0.0751 0.0153 0.0671 0.0031 0.0029 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12482.44347140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.78512205
PAW double counting = 12889.62060997 -12328.49988941
entropy T*S EENTRO = -0.01898024
eigenvalues EBANDS = -1261.93399943
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -694.74586895 eV
energy without entropy = -694.72688871 energy(sigma->0) = -694.73954220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.1058731E+04 (-0.1621577E+03)
number of electron 135.9999973 magnetization 0.4404811
augmentation part -7.0443108 magnetization -0.2343289
Broyden mixing:
rms(total) = 0.11139E+02 rms(broyden)= 0.11090E+02
rms(prec ) = 0.11838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
6.4488 2.7465 1.8587 1.0196 0.8776 0.8776 0.6949 0.6949 0.5322 0.5322
0.4069 0.2494 0.2494 0.0751 0.0671 0.0153 0.0031 0.0060 0.0029 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12483.60627976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.50987073
PAW double counting = 12892.60911547 -12330.10044465
entropy T*S EENTRO = -0.01944803
eigenvalues EBANDS = -2324.16537637
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1753.47732046 eV
energy without entropy = -1753.45787243 energy(sigma->0) = -1753.47083778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.1584447E+04 (-0.9603065E+03)
number of electron 135.9999988 magnetization 0.1345556
augmentation part -6.8871000 magnetization 0.1408601
Broyden mixing:
rms(total) = 0.24036E+01 rms(broyden)= 0.52832E+00
rms(prec ) = 0.57019E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
6.5820 2.6603 2.2066 0.9801 0.9184 0.9184 0.7298 0.7298 0.5099 0.5099
0.5311 0.0751 0.2468 0.2264 0.2264 0.0671 0.0153 0.0031 0.0015 0.0008
0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12484.65717780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.43637876
PAW double counting = 12882.88224118 -12324.11762474
entropy T*S EENTRO = 0.02519659
eigenvalues EBANDS = -738.04126111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.03002103 eV
energy without entropy = -169.05521761 energy(sigma->0) = -169.03841989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2679965E+01 (-0.2528617E+01)
number of electron 135.9999988 magnetization 0.1710955
augmentation part -6.9054618 magnetization 0.1765110
Broyden mixing:
rms(total) = 0.50093E+00 rms(broyden)= 0.21034E+00
rms(prec ) = 0.23574E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
6.6197 2.7274 2.3574 0.9753 0.9753 0.9084 0.9084 0.6177 0.5906 0.5906
0.5110 0.5110 0.2764 0.2467 0.2467 0.0751 0.0671 0.0153 0.0031 0.0015
0.0008 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12474.89352819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.83044564
PAW double counting = 12778.65452550 -12220.37497695
entropy T*S EENTRO = 0.02793570
eigenvalues EBANDS = -741.60847963
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.70998559 eV
energy without entropy = -171.73792130 energy(sigma->0) = -171.71929749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.3989886E+04 (-0.3660774E+04)
number of electron 135.9999999 magnetization 0.1274282
augmentation part -6.7038894 magnetization 2.7347931
Broyden mixing:
rms(total) = 0.10338E+02 rms(broyden)= 0.10208E+02
rms(prec ) = 0.10963E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
6.6618 2.5143 2.5143 0.9956 0.9956 0.9032 0.9032 0.6077 0.5805 0.5805
0.5092 0.5092 0.2826 0.2457 0.2457 0.0751 0.0671 0.0153 0.0031 0.0074
0.0038 0.0015 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12474.00203121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66519341
PAW double counting = 12798.32956866 -12236.19441825
entropy T*S EENTRO = -0.02231581
eigenvalues EBANDS = -4735.35657885
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4161.59598525 eV
energy without entropy = -4161.57366944 energy(sigma->0) = -4161.58854665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.3997347E+04 (-0.8505005E+03)
number of electron 135.9999988 magnetization 0.0231305
augmentation part -6.8268787 magnetization -0.2241368
Broyden mixing:
rms(total) = 0.14531E+01 rms(broyden)= 0.40442E+00
rms(prec ) = 0.41805E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
6.6642 2.5037 2.5037 0.9934 0.9934 0.9084 0.9084 0.5948 0.5855 0.5855
0.5061 0.5061 0.2818 0.2462 0.2462 0.0751 0.0671 0.0031 0.0153 0.0136
0.0136 0.0015 0.0008 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12474.99288021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.37379330
PAW double counting = 12809.94259754 -12251.67544784
entropy T*S EENTRO = -0.00610750
eigenvalues EBANDS = -737.45810608
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.24875378 eV
energy without entropy = -164.24264628 energy(sigma->0) = -164.24671795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.1174810E+02 (-0.3578508E+01)
number of electron 135.9999988 magnetization 0.0896399
augmentation part -6.8967287 magnetization 0.1067939
Broyden mixing:
rms(total) = 0.38543E+00 rms(broyden)= 0.26270E+00
rms(prec ) = 0.28762E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8209
6.7404 2.6175 2.6175 1.1164 1.1164 0.8799 0.8799 0.6572 0.5030 0.5030
0.5075 0.5075 0.4486 0.4486 0.3224 0.2407 0.2407 0.0751 0.0671 0.0153
0.0031 0.0097 0.0015 0.0008 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12473.74801207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.34657239
PAW double counting = 13150.83194885 -12592.23146568
entropy T*S EENTRO = 0.02777671
eigenvalues EBANDS = -746.84550820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.99684916 eV
energy without entropy = -176.02462587 energy(sigma->0) = -176.00610806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) : 0.2777107E+01 (-0.3672735E+00)
number of electron 135.9999988 magnetization 0.1754174
augmentation part -6.8990430 magnetization 0.1805003
Broyden mixing:
rms(total) = 0.22608E+00 rms(broyden)= 0.21939E+00
rms(prec ) = 0.24494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
6.7276 2.9087 2.9087 1.2416 1.2416 0.8176 0.8176 0.8197 0.6812 0.6812
0.6631 0.5473 0.5015 0.5015 0.3057 0.3057 0.2385 0.2385 0.0751 0.0671
0.0153 0.0031 0.0097 0.0015 0.0008 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12471.04537793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81175803
PAW double counting = 13162.68055924 -12604.38919328
entropy T*S EENTRO = 0.02775760
eigenvalues EBANDS = -745.99671379
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.21974257 eV
energy without entropy = -173.24750017 energy(sigma->0) = -173.22899510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.7335465E+00 (-0.7222794E-01)
number of electron 135.9999988 magnetization 0.1598448
augmentation part -6.9048303 magnetization 0.1608605
Broyden mixing:
rms(total) = 0.21402E+00 rms(broyden)= 0.21374E+00
rms(prec ) = 0.23924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
6.7438 3.0191 3.0191 1.2076 1.2076 0.9296 0.9296 0.8467 0.6877 0.6877
0.6472 0.5302 0.5302 0.4702 0.4702 0.3212 0.3212 0.2387 0.2387 0.0751
0.0671 0.0153 0.0031 0.0097 0.0015 0.0008 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12469.86655077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89374406
PAW double counting = 13093.77543907 -12535.47519278
entropy T*S EENTRO = 0.02765808
eigenvalues EBANDS = -747.83588224
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.95328909 eV
energy without entropy = -173.98094717 energy(sigma->0) = -173.96250845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.5234552E+00 (-0.2258901E-01)
number of electron 135.9999988 magnetization 0.1367982
augmentation part -6.9043561 magnetization 0.1373341
Broyden mixing:
rms(total) = 0.22235E+00 rms(broyden)= 0.22231E+00
rms(prec ) = 0.24944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
6.7474 3.0842 3.0842 1.0321 1.0321 1.0554 1.0554 0.8737 0.8737 0.7452
0.7452 0.5677 0.5677 0.5340 0.4875 0.4875 0.3072 0.3072 0.2386 0.2386
0.0751 0.0671 0.0153 0.0031 0.0097 0.0015 0.0008 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12469.99659845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88557774
PAW double counting = 13086.72925720 -12528.43110829
entropy T*S EENTRO = 0.02762668
eigenvalues EBANDS = -748.23532726
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.47674424 eV
energy without entropy = -174.50437092 energy(sigma->0) = -174.48595314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.9107768E+00 (-0.6724863E-01)
number of electron 135.9999988 magnetization 0.1122938
augmentation part -6.9065002 magnetization 0.1162640
Broyden mixing:
rms(total) = 0.20185E+00 rms(broyden)= 0.20182E+00
rms(prec ) = 0.22568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
6.7706 3.1032 3.1032 1.3950 1.3950 1.1172 1.1172 0.7828 0.7828 0.6559
0.6559 0.6480 0.6480 0.5095 0.5095 0.5351 0.0751 0.3135 0.3135 0.3059
0.2386 0.2386 0.0671 0.0153 0.0031 0.0097 0.0015 0.0008 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12469.65608225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88893590
PAW double counting = 13058.86984379 -12500.55977069
entropy T*S EENTRO = 0.02760233
eigenvalues EBANDS = -747.67360838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56596747 eV
energy without entropy = -173.59356981 energy(sigma->0) = -173.57516825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.4674273E+00 (-0.1176357E-01)
number of electron 135.9999988 magnetization 0.0497395
augmentation part -6.9056771 magnetization 0.0538532
Broyden mixing:
rms(total) = 0.20050E+00 rms(broyden)= 0.20050E+00
rms(prec ) = 0.22567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8987
6.8089 3.0860 3.0860 1.7159 1.7159 1.1913 1.1913 0.8298 0.8298 0.6715
0.6715 0.6844 0.6844 0.4836 0.4836 0.5278 0.5278 0.4955 0.3109 0.3109
0.2386 0.2386 0.0751 0.0671 0.0153 0.0031 0.0097 0.0015 0.0008 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12469.22089990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88445571
PAW double counting = 13027.07197157 -12468.76741169
entropy T*S EENTRO = 0.02757824
eigenvalues EBANDS = -748.57516094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03339482 eV
energy without entropy = -174.06097306 energy(sigma->0) = -174.04258756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.1710798E+02 (-0.5683635E+01)
number of electron 135.9999989 magnetization 0.0440333
augmentation part -6.8744005 magnetization 0.0407368
Broyden mixing:
rms(total) = 0.96356E+00 rms(broyden)= 0.96192E+00
rms(prec ) = 0.10198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
6.8084 3.1047 3.1047 1.6971 1.6971 1.1711 1.1711 0.8431 0.8431 0.6647
0.6647 0.7067 0.7067 0.4836 0.4836 0.5476 0.4870 0.4870 0.3105 0.3105
0.2386 0.2386 0.0751 0.0671 0.0222 0.0153 0.0097 0.0031 0.0038 0.0008
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12468.15991438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88852314
PAW double counting = 12962.08807720 -12403.64990378
entropy T*S EENTRO = 0.02752323
eigenvalues EBANDS = -766.87362169
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.14137894 eV
energy without entropy = -191.16890217 energy(sigma->0) = -191.15055335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.4199442E+02 (-0.2008576E+02)
number of electron 135.9999983 magnetization 0.0414136
augmentation part -6.9045184 magnetization 0.8760075
Broyden mixing:
rms(total) = 0.58538E+01 rms(broyden)= 0.57407E+01
rms(prec ) = 0.60880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
6.8068 3.1075 3.1075 1.7007 1.7007 1.1699 1.1699 0.8444 0.8444 0.6644
0.6644 0.7068 0.7068 0.4834 0.4834 0.5463 0.4883 0.4883 0.3105 0.3105
0.2386 0.2386 0.0751 0.0671 0.0153 0.0203 0.0097 0.0038 0.0031 0.0008
0.0018 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12468.07520887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90467400
PAW double counting = 12955.50933220 -12397.02530802
entropy T*S EENTRO = -0.01188620
eigenvalues EBANDS = -808.94304004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.13580131 eV
energy without entropy = -233.12391511 energy(sigma->0) = -233.13183925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.3944244E+02 (-0.1351158E+03)
number of electron 136.0000031 magnetization 0.0338711
augmentation part -6.8448638 magnetization -1.4767141
Broyden mixing:
rms(total) = 0.26363E+01 rms(broyden)= 0.24466E+01
rms(prec ) = 0.25868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
6.8060 3.1037 3.1037 1.7038 1.7038 1.1687 1.1687 0.8417 0.8417 0.6653
0.6653 0.7092 0.7092 0.4834 0.4834 0.5466 0.4868 0.4868 0.3105 0.3105
0.2386 0.2386 0.0751 0.0671 0.0239 0.0153 0.0097 0.0031 0.0038 0.0032
0.0032 0.0008 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12468.17100610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.74148044
PAW double counting = 12956.17885022 -12397.69134176
entropy T*S EENTRO = -0.00151205
eigenvalues EBANDS = -772.58185027
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.69335678 eV
energy without entropy = -193.69184473 energy(sigma->0) = -193.69285276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.9884043E+01 (-0.2752764E+02)
number of electron 135.9999981 magnetization -0.0088901
augmentation part -6.8853891 magnetization 1.3742982
Broyden mixing:
rms(total) = 0.48373E+01 rms(broyden)= 0.47785E+01
rms(prec ) = 0.51106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
6.8056 3.1065 3.1065 1.7046 1.7046 1.1584 1.1584 0.8435 0.8435 0.6645
0.6645 0.7124 0.7124 0.4833 0.4833 0.5551 0.4856 0.4856 0.3105 0.3105
0.2386 0.2386 0.0751 0.0671 0.0295 0.0153 0.0078 0.0078 0.0031 0.0097
0.0015 0.0008 0.0038 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12467.97148923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.18901505
PAW double counting = 12950.27509654 -12391.50381493
entropy T*S EENTRO = -0.03056930
eigenvalues EBANDS = -780.47259152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.57739987 eV
energy without entropy = -203.54683057 energy(sigma->0) = -203.56721010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3503876E+02 (-0.2401633E+03)
number of electron 135.9999987 magnetization 0.0332621
augmentation part -6.9007398 magnetization -0.2309717
Broyden mixing:
rms(total) = 0.74041E+00 rms(broyden)= 0.22005E+00
rms(prec ) = 0.24056E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
6.8121 3.0935 3.0935 1.6761 1.6761 1.1886 1.0899 0.8389 0.8389 0.6627
0.6627 0.7492 0.7492 0.5605 0.4836 0.4836 0.4828 0.4828 0.3105 0.3105
0.2386 0.2386 0.0751 0.0549 0.0549 0.0671 0.0153 0.0171 0.0171 0.0031
0.0097 0.0044 0.0038 0.0015 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12467.66959945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.69333697
PAW double counting = 12941.10673613 -12382.80885837
entropy T*S EENTRO = 0.00351286
eigenvalues EBANDS = -746.79207434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.53863653 eV
energy without entropy = -168.54214939 energy(sigma->0) = -168.53980748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.2362711E+01 (-0.6174085E+02)
number of electron 135.9999987 magnetization -0.0285580
augmentation part -6.9204360 magnetization -0.0356009
Broyden mixing:
rms(total) = 0.56792E+00 rms(broyden)= 0.54888E+00
rms(prec ) = 0.56784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
6.8118 3.1032 3.1032 1.6538 1.6538 1.1214 1.1214 0.8711 0.8711 0.6617
0.6617 0.7276 0.7276 0.5511 0.4838 0.4838 0.4824 0.4824 0.3105 0.3105
0.2386 0.2386 0.0751 0.1262 0.1262 0.0671 0.0534 0.0216 0.0216 0.0153
0.0031 0.0097 0.0015 0.0044 0.0038 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12466.51939480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72461132
PAW double counting = 13000.46710558 -12442.10020536
entropy T*S EENTRO = 0.03042466
eigenvalues EBANDS = -743.64422811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.17592574 eV
energy without entropy = -166.20635040 energy(sigma->0) = -166.18606729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.6580774E+01 (-0.5866071E+01)
number of electron 135.9999988 magnetization 0.0322635
augmentation part -6.9083297 magnetization 0.0479111
Broyden mixing:
rms(total) = 0.23789E+00 rms(broyden)= 0.23607E+00
rms(prec ) = 0.25164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
6.8123 3.0678 3.0678 1.4877 1.4877 1.5002 1.0098 0.8436 0.8436 0.7325
0.7325 0.6679 0.6679 0.5857 0.4872 0.4872 0.4688 0.4688 0.3445 0.3445
0.3100 0.3100 0.2386 0.2386 0.0751 0.0928 0.0928 0.0671 0.0215 0.0215
0.0153 0.0097 0.0031 0.0044 0.0038 0.0008 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12465.84013232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90194875
PAW double counting = 12946.77813718 -12388.46549755
entropy T*S EENTRO = 0.02696094
eigenvalues EBANDS = -750.66920293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.75669981 eV
energy without entropy = -172.78366075 energy(sigma->0) = -172.76568679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) : 0.2858843E+01 (-0.1038153E+01)
number of electron 135.9999988 magnetization -0.0009684
augmentation part -6.9142325 magnetization 0.0110729
Broyden mixing:
rms(total) = 0.31299E+00 rms(broyden)= 0.31289E+00
rms(prec ) = 0.32786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
6.8114 3.0750 3.0750 1.4853 1.4853 1.4844 1.0752 0.8553 0.8553 0.6703
0.6703 0.6914 0.6914 0.4845 0.4845 0.5736 0.4863 0.4863 0.4787 0.4787
0.3105 0.3105 0.2386 0.2386 0.0751 0.1297 0.1087 0.1087 0.0671 0.0215
0.0215 0.0153 0.0031 0.0097 0.0044 0.0038 0.0015 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12465.83814380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95363649
PAW double counting = 12976.62030321 -12418.36096547
entropy T*S EENTRO = 0.02725718
eigenvalues EBANDS = -747.70765541
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.89785716 eV
energy without entropy = -169.92511434 energy(sigma->0) = -169.90694288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.4072442E+01 (-0.7431926E+00)
number of electron 135.9999988 magnetization -0.0092275
augmentation part -6.9073110 magnetization -0.0000685
Broyden mixing:
rms(total) = 0.19981E+00 rms(broyden)= 0.19957E+00
rms(prec ) = 0.22036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7488
6.7986 3.0839 3.0839 1.5746 1.5746 1.4826 1.0044 0.7198 0.7198 0.8508
0.8508 0.7333 0.7333 0.6605 0.6605 0.5786 0.4871 0.4871 0.4457 0.4457
0.3462 0.3462 0.3081 0.3081 0.2386 0.2386 0.0751 0.1085 0.1085 0.0671
0.0215 0.0215 0.0153 0.0097 0.0031 0.0044 0.0038 0.0008 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12464.74310293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94245260
PAW double counting = 12919.57170089 -12361.28111439
entropy T*S EENTRO = 0.02729903
eigenvalues EBANDS = -752.91761282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97029921 eV
energy without entropy = -173.99759824 energy(sigma->0) = -173.97939889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.8923122E+01 (-0.2256274E+01)
number of electron 135.9999988 magnetization -0.0105029
augmentation part -6.8894979 magnetization -0.0092622
Broyden mixing:
rms(total) = 0.64140E+00 rms(broyden)= 0.64049E+00
rms(prec ) = 0.68507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7591
6.7630 3.1425 3.1425 1.5435 1.5435 1.3996 1.0140 1.0140 0.9726 0.9726
0.7198 0.7198 0.6939 0.6939 0.7211 0.6295 0.4883 0.4883 0.5335 0.4940
0.4940 0.3626 0.3137 0.3137 0.2718 0.2387 0.2387 0.0751 0.1084 0.1084
0.0671 0.0215 0.0215 0.0153 0.0031 0.0097 0.0044 0.0038 0.0008 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12464.22240143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94077476
PAW double counting = 12887.99243990 -12329.15242984
entropy T*S EENTRO = 0.02733461
eigenvalues EBANDS = -762.91257362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.89342152 eV
energy without entropy = -182.92075613 energy(sigma->0) = -182.90253306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) : 0.1337272E+02 (-0.1672835E+03)
number of electron 135.9999988 magnetization -0.0154130
augmentation part -6.9151396 magnetization -0.0555093
Broyden mixing:
rms(total) = 0.63003E+00 rms(broyden)= 0.62964E+00
rms(prec ) = 0.63574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7417
6.7586 3.1263 3.1263 1.5530 1.5530 1.2972 1.0477 1.0477 1.0216 1.0216
0.7138 0.7138 0.7213 0.6985 0.6985 0.6263 0.5308 0.4951 0.4951 0.4725
0.4725 0.3547 0.3134 0.3134 0.2680 0.2387 0.2387 0.0751 0.1085 0.1085
0.0671 0.0502 0.0215 0.0215 0.0153 0.0031 0.0097 0.0015 0.0044 0.0038
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12464.39311933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96096542
PAW double counting = 12894.15768868 -12335.50535127
entropy T*S EENTRO = 0.03568576
eigenvalues EBANDS = -749.16962610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52070407 eV
energy without entropy = -169.55638983 energy(sigma->0) = -169.53259932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.1431817E+02 (-0.8504718E+01)
number of electron 135.9999989 magnetization -0.0269522
augmentation part -6.8814342 magnetization -0.0425908
Broyden mixing:
rms(total) = 0.78640E+00 rms(broyden)= 0.78573E+00
rms(prec ) = 0.83619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
6.7644 3.1065 3.1065 1.5461 1.5461 1.3211 1.0796 1.0796 1.0183 1.0183
0.7082 0.7082 0.7138 0.7138 0.6570 0.6570 0.5477 0.4961 0.4961 0.4580
0.4580 0.3527 0.3132 0.3132 0.2633 0.2387 0.2387 0.0751 0.1021 0.1021
0.1084 0.1084 0.0671 0.0215 0.0215 0.0153 0.0031 0.0097 0.0015 0.0044
0.0038 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12464.26202552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95622632
PAW double counting = 12875.18695834 -12316.21507679
entropy T*S EENTRO = 0.03163694
eigenvalues EBANDS = -763.93912197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.83887169 eV
energy without entropy = -183.87050863 energy(sigma->0) = -183.84941734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.4593559E+03 (-0.4006101E+03)
number of electron 136.0000017 magnetization -0.0061021
augmentation part -6.8691858 magnetization -1.2199750
Broyden mixing:
rms(total) = 0.88606E+01 rms(broyden)= 0.86860E+01
rms(prec ) = 0.94806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
6.7647 3.1061 3.1061 1.5474 1.5474 1.3149 1.0795 1.0795 1.0174 1.0174
0.7080 0.7080 0.7138 0.7138 0.6600 0.6600 0.5464 0.4961 0.4961 0.4577
0.4577 0.3519 0.3132 0.3132 0.2634 0.2387 0.2387 0.0751 0.1024 0.1024
0.1084 0.1084 0.0671 0.0215 0.0215 0.0153 0.0097 0.0031 0.0044 0.0038
0.0015 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12464.40202815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94985704
PAW double counting = 12874.88900022 -12314.78998540
entropy T*S EENTRO = -0.00923363
eigenvalues EBANDS = -1224.24760728
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -643.19472766 eV
energy without entropy = -643.18549403 energy(sigma->0) = -643.19164979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1784346E+04 (-0.6246830E+03)
number of electron 135.9999973 magnetization -0.0887754
augmentation part -7.0401500 magnetization -0.0281822
Broyden mixing:
rms(total) = 0.11017E+02 rms(broyden)= 0.10930E+02
rms(prec ) = 0.11673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
6.7699 3.1042 3.1042 1.5328 1.5328 1.2011 1.2011 1.0900 1.0900 0.8251
0.8251 0.7174 0.7174 0.6989 0.6989 0.5795 0.5795 0.4956 0.4956 0.4623
0.4623 0.3559 0.3134 0.3134 0.2646 0.2387 0.2387 0.0751 0.1084 0.1084
0.0976 0.0976 0.0671 0.0215 0.0215 0.0153 0.0165 0.0165 0.0031 0.0097
0.0015 0.0044 0.0038 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12465.54464251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.63716795
PAW double counting = 12885.52091462 -12324.24021083
entropy T*S EENTRO = -0.01224922
eigenvalues EBANDS = -3012.94199256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2427.54036484 eV
energy without entropy = -2427.52811561 energy(sigma->0) = -2427.53628176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.1834453E+04 (-0.9598856E+02)
number of electron 135.9999996 magnetization -0.0797968
augmentation part -7.0060523 magnetization 1.2175093
Broyden mixing:
rms(total) = 0.84588E+01 rms(broyden)= 0.83874E+01
rms(prec ) = 0.90095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
6.5754 3.3432 2.2256 1.6311 1.6311 0.9437 0.9437 0.8452 0.8452 0.6502
0.6502 0.5790 0.5790 0.5907 0.5907 0.3846 0.3846 0.3686 0.3686 0.3619
0.2530 0.2530 0.1521 0.1521 0.1125 0.1125 0.1104 0.0599 0.0124 0.0165
0.0165 0.0162 0.0083 0.0083 0.0026 0.0014 0.0051 0.0035 0.0006 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12467.55809100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.84733154
PAW double counting = 12891.83552455 -12331.57454005
entropy T*S EENTRO = -0.00900930
eigenvalues EBANDS = -1180.24911445
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -593.08757817 eV
energy without entropy = -593.07856887 energy(sigma->0) = -593.08457507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.4200513E+03 (-0.3943206E+03)
number of electron 135.9999988 magnetization -0.0501695
augmentation part -6.8811274 magnetization -0.0429576
Broyden mixing:
rms(total) = 0.21636E+01 rms(broyden)= 0.67974E+00
rms(prec ) = 0.72526E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
6.5773 3.3677 2.2153 1.6320 1.6320 0.9648 0.9648 0.7885 0.7885 0.6164
0.6164 0.5959 0.5959 0.5900 0.5900 0.3906 0.3906 0.3795 0.3795 0.3538
0.2466 0.2466 0.0967 0.0967 0.1467 0.1467 0.1266 0.0621 0.0621 0.0244
0.0244 0.0250 0.0250 0.0159 0.0095 0.0030 0.0012 0.0047 0.0039 0.0010
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12466.62143196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.24357760
PAW double counting = 12870.01097747 -12311.02537800
entropy T*S EENTRO = 0.02537440
eigenvalues EBANDS = -758.49718971
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.03624179 eV
energy without entropy = -173.06161619 energy(sigma->0) = -173.04469992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) : 0.8842145E+01 (-0.2045608E+02)
number of electron 135.9999987 magnetization -0.0983709
augmentation part -6.9252505 magnetization -0.0843640
Broyden mixing:
rms(total) = 0.63151E+00 rms(broyden)= 0.50522E+00
rms(prec ) = 0.52953E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6320
6.5686 3.4280 2.0631 1.6274 1.6274 0.9708 0.9708 0.7530 0.7530 0.3873
0.3873 0.6805 0.6805 0.5703 0.5703 0.6051 0.6051 0.4034 0.4034 0.3981
0.3981 0.3620 0.2545 0.2545 0.1632 0.1632 0.1077 0.0846 0.0846 0.0617
0.0444 0.0444 0.0145 0.0145 0.0161 0.0087 0.0019 0.0019 0.0041 0.0032
0.0009 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12465.80171682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.15561550
PAW double counting = 12975.68913620 -12418.39218834
entropy T*S EENTRO = 0.02750024
eigenvalues EBANDS = -741.87619612
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.19409674 eV
energy without entropy = -164.22159697 energy(sigma->0) = -164.20326348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.9483890E+01 (-0.3210157E+01)
number of electron 135.9999988 magnetization -0.1385520
augmentation part -6.9113919 magnetization -0.1238380
Broyden mixing:
rms(total) = 0.22019E+00 rms(broyden)= 0.20254E+00
rms(prec ) = 0.21683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
6.5635 3.4151 2.2413 1.7060 1.7060 0.8024 1.0053 1.0053 0.7670 0.7670
0.6843 0.6843 0.6203 0.6203 0.4918 0.4918 0.3313 0.3313 0.4080 0.4080
0.4745 0.4745 0.3215 0.2537 0.2537 0.2677 0.1323 0.1323 0.0986 0.0389
0.0620 0.0254 0.0254 0.0217 0.0217 0.0162 0.0034 0.0091 0.0012 0.0051
0.0040 0.0014 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12463.50339204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87490445
PAW double counting = 12906.81139918 -12348.57898801
entropy T*S EENTRO = 0.02755426
eigenvalues EBANDS = -753.87463952
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.67798697 eV
energy without entropy = -173.70554123 energy(sigma->0) = -173.68717172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1632826E+01 (-0.4003679E+00)
number of electron 135.9999988 magnetization -0.1187083
augmentation part -6.9065337 magnetization -0.1036001
Broyden mixing:
rms(total) = 0.29365E+00 rms(broyden)= 0.29282E+00
rms(prec ) = 0.31352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
6.5952 3.1848 2.5720 1.6280 1.6280 1.0743 1.0743 0.6155 0.6155 0.8154
0.8154 0.7413 0.4588 0.4588 0.5128 0.5128 0.5585 0.5585 0.4570 0.4570
0.4720 0.4720 0.3171 0.3171 0.2619 0.2619 0.2044 0.1573 0.1573 0.0884
0.0576 0.0576 0.0583 0.0412 0.0146 0.0146 0.0170 0.0079 0.0023 0.0018
0.0042 0.0038 0.0007 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12462.87777517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96673761
PAW double counting = 12893.89203616 -12335.65293376
entropy T*S EENTRO = 0.02747496
eigenvalues EBANDS = -756.04786133
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.31081313 eV
energy without entropy = -175.33828808 energy(sigma->0) = -175.31997144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) : 0.9430203E+00 (-0.4558096E-01)
number of electron 135.9999988 magnetization -0.0919762
augmentation part -6.9077929 magnetization -0.0793821
Broyden mixing:
rms(total) = 0.23869E+00 rms(broyden)= 0.23866E+00
rms(prec ) = 0.25809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
5.3961 2.6261 2.6261 1.3293 1.3293 0.8779 0.8779 0.6305 0.6305 0.8862
0.7293 0.7293 0.5369 0.5369 0.4289 0.4289 0.6173 0.5640 0.4919 0.4513
0.3293 0.3293 0.3438 0.2001 0.2001 0.1969 0.0580 0.0580 0.0577 0.0487
0.0331 0.0331 0.0138 0.0138 0.0069 0.0001 0.0001 0.0014 0.0021 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12463.46216539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96240571
PAW double counting = 12895.23105119 -12337.02425314
entropy T*S EENTRO = 0.02749903
eigenvalues EBANDS = -754.49250244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.36779285 eV
energy without entropy = -174.39529188 energy(sigma->0) = -174.37695920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.1809667E+01 (-0.1713448E+00)
number of electron 135.9999988 magnetization -0.0759608
augmentation part -6.9022875 magnetization -0.0680339
Broyden mixing:
rms(total) = 0.33900E+00 rms(broyden)= 0.33890E+00
rms(prec ) = 0.35967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
5.4550 2.6557 2.6557 1.3995 1.3995 0.6373 0.6373 0.8831 0.8831 0.9598
0.7235 0.7235 0.5394 0.5394 0.7140 0.4236 0.4236 0.6219 0.4936 0.4894
0.4894 0.3695 0.3695 0.2585 0.2585 0.1901 0.1901 0.0526 0.0526 0.0567
0.0567 0.0405 0.0405 0.0141 0.0141 0.0065 0.0040 0.0011 0.0011 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12462.57447771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94436392
PAW double counting = 12782.89187087 -12224.67076190
entropy T*S EENTRO = 0.02743422
eigenvalues EBANDS = -757.22214455
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.17745938 eV
energy without entropy = -176.20489359 energy(sigma->0) = -176.18660412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) : 0.2883258E+01 (-0.4857646E+00)
number of electron 135.9999988 magnetization -0.0577214
augmentation part -6.9085932 magnetization -0.0546685
Broyden mixing:
rms(total) = 0.17185E+00 rms(broyden)= 0.17151E+00
rms(prec ) = 0.18894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
5.4733 2.6508 2.6508 1.4762 1.3303 1.3303 0.9003 0.9003 0.6326 0.6326
0.8563 0.7251 0.7251 0.5467 0.5467 0.4219 0.4219 0.6440 0.5774 0.5346
0.4817 0.4817 0.3600 0.3600 0.2476 0.2476 0.2083 0.1922 0.0579 0.0579
0.0557 0.0557 0.0374 0.0374 0.0140 0.0140 0.0001 0.0000 0.0011 0.0011
0.0040 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12462.84777373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94643423
PAW double counting = 12761.42291892 -12203.28025459
entropy T*S EENTRO = 0.02742997
eigenvalues EBANDS = -753.98507089
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.29420093 eV
energy without entropy = -173.32163091 energy(sigma->0) = -173.30334426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.1097154E-01 (-0.3222860E-02)
number of electron 135.9999988 magnetization -0.0588543
augmentation part -6.9088600 magnetization -0.0576354
Broyden mixing:
rms(total) = 0.17305E+00 rms(broyden)= 0.17304E+00
rms(prec ) = 0.19000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
5.4859 2.6482 2.6482 1.9730 1.3053 1.3053 0.8921 0.8921 0.9632 0.6176
0.6176 0.7505 0.7505 0.4429 0.4429 0.5041 0.5041 0.6745 0.6081 0.6081
0.5245 0.4696 0.4696 0.3827 0.3827 0.2472 0.2472 0.2164 0.2015 0.0539
0.0539 0.0557 0.0557 0.0387 0.0387 0.0143 0.0143 0.0001 0.0000 0.0011
0.0011 0.0065 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12462.87358951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94228951
PAW double counting = 12738.69544477 -12180.55074486
entropy T*S EENTRO = 0.02741334
eigenvalues EBANDS = -753.97639032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.30517247 eV
energy without entropy = -173.33258581 energy(sigma->0) = -173.31431025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) : 0.1617927E+00 (-0.1557770E-02)
number of electron 135.9999988 magnetization -0.0692746
augmentation part -6.9094435 magnetization -0.0678768
Broyden mixing:
rms(total) = 0.17528E+00 rms(broyden)= 0.17528E+00
rms(prec ) = 0.19137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
5.4873 2.5785 2.5785 2.4897 1.2816 1.2816 1.0253 1.0253 0.8677 0.8677
0.6268 0.6268 0.7506 0.7506 0.4623 0.4623 0.4777 0.4777 0.6445 0.6445
0.5797 0.5521 0.4800 0.4800 0.3898 0.3898 0.2338 0.2338 0.1976 0.1976
0.0574 0.0574 0.0602 0.0540 0.0369 0.0369 0.0142 0.0142 0.0064 0.0043
0.0011 0.0011 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12463.04159597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93826074
PAW double counting = 12725.67925339 -12167.55622375
entropy T*S EENTRO = 0.02738305
eigenvalues EBANDS = -753.62891944
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.14337982 eV
energy without entropy = -173.17076287 energy(sigma->0) = -173.15250751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) : 0.6800247E+01 (-0.4613110E+03)
number of electron 135.9999987 magnetization -0.0713715
augmentation part -6.9309826 magnetization 0.0529189
Broyden mixing:
rms(total) = 0.54982E+00 rms(broyden)= 0.54961E+00
rms(prec ) = 0.57163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5143
3.2025 2.3976 1.9982 0.9278 0.9278 0.9647 0.9647 0.6306 0.6306 0.8905
0.6727 0.6727 0.6304 0.6304 0.5567 0.5567 0.5805 0.3668 0.3668 0.4314
0.4314 0.3269 0.1525 0.1525 0.1200 0.1200 0.0777 0.0485 0.0485 0.0294
0.0294 0.0110 0.0110 0.0067 0.0039 0.0010 0.0010 0.0012 0.0012 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12463.05292836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93587334
PAW double counting = 12720.87232500 -12161.94845808
entropy T*S EENTRO = 0.00314688
eigenvalues EBANDS = -747.59632815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.34313243 eV
energy without entropy = -166.34627931 energy(sigma->0) = -166.34418139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) :-0.6746452E+01 (-0.6631484E+01)
number of electron 135.9999988 magnetization -0.0687463
augmentation part -6.9082899 magnetization -0.0662103
Broyden mixing:
rms(total) = 0.21152E+00 rms(broyden)= 0.21108E+00
rms(prec ) = 0.22710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5090
3.2235 2.4240 1.9975 0.9596 0.9596 0.9751 0.9751 0.6153 0.6153 0.8908
0.6690 0.6690 0.6416 0.6416 0.5535 0.5535 0.5756 0.4651 0.4651 0.3735
0.3735 0.2848 0.2029 0.2029 0.1361 0.1361 0.0921 0.0517 0.0269 0.0260
0.0221 0.0221 0.0156 0.0156 0.0060 0.0060 0.0012 0.0011 0.0011 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12462.97383201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93422100
PAW double counting = 12712.81934356 -12154.67667641
entropy T*S EENTRO = 0.02738065
eigenvalues EBANDS = -753.66656321
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.08958480 eV
energy without entropy = -173.11696545 energy(sigma->0) = -173.09871169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2046924E+00 (-0.2440820E+00)
number of electron 135.9999988 magnetization -0.0732060
augmentation part -6.9099695 magnetization -0.0712180
Broyden mixing:
rms(total) = 0.17746E+00 rms(broyden)= 0.17740E+00
rms(prec ) = 0.19233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
3.3735 2.4931 1.9848 1.0841 0.9842 0.9842 0.9562 0.9562 0.6077 0.6077
0.7084 0.7084 0.5217 0.5217 0.6255 0.6255 0.5288 0.5288 0.5042 0.4820
0.4820 0.3400 0.3400 0.2692 0.1936 0.1936 0.0850 0.0850 0.0798 0.0461
0.0461 0.0364 0.0364 0.0121 0.0121 0.0056 0.0068 0.0030 0.0012 0.0012
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12463.13133779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93463611
PAW double counting = 12715.10923384 -12157.02109344
entropy T*S EENTRO = 0.02740313
eigenvalues EBANDS = -753.24944566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.88489240 eV
energy without entropy = -172.91229553 energy(sigma->0) = -172.89402678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.2254420E+00 (-0.6526781E-02)
number of electron 135.9999988 magnetization -0.0843945
augmentation part -6.9094267 magnetization -0.0826186
Broyden mixing:
rms(total) = 0.17318E+00 rms(broyden)= 0.17318E+00
rms(prec ) = 0.18914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5431
3.3968 2.6253 1.9870 1.2565 1.0831 1.0831 1.0538 1.0538 0.6121 0.6121
0.7162 0.7162 0.5584 0.5584 0.6322 0.6322 0.5553 0.5553 0.5317 0.5317
0.4192 0.4192 0.3336 0.3336 0.2721 0.1913 0.1913 0.0747 0.0747 0.0795
0.0467 0.0467 0.0390 0.0390 0.0114 0.0114 0.0058 0.0067 0.0034 0.0012
0.0012 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12463.06712450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92785562
PAW double counting = 12711.64770844 -12153.52390438
entropy T*S EENTRO = 0.02739815
eigenvalues EBANDS = -753.58154005
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.11033435 eV
energy without entropy = -173.13773250 energy(sigma->0) = -173.11946707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.1981740E+00 (-0.3805518E-02)
number of electron 135.9999988 magnetization -0.0913287
augmentation part -6.9090519 magnetization -0.0896915
Broyden mixing:
rms(total) = 0.16901E+00 rms(broyden)= 0.16900E+00
rms(prec ) = 0.18593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5621
3.4337 2.6127 1.9906 1.8430 0.7435 0.7435 1.1165 0.9595 0.9595 1.0098
0.6974 0.6974 0.6900 0.6900 0.4049 0.4049 0.4749 0.4749 0.6426 0.6426
0.5552 0.5552 0.4441 0.4099 0.4099 0.2552 0.2552 0.1537 0.1537 0.0542
0.0542 0.0523 0.0364 0.0364 0.0306 0.0129 0.0129 0.0067 0.0070 0.0016
0.0016 0.0001 0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12462.87138726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92907576
PAW double counting = 12706.02630208 -12147.86858926
entropy T*S EENTRO = 0.02739171
eigenvalues EBANDS = -754.00813346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.30850833 eV
energy without entropy = -173.33590004 energy(sigma->0) = -173.31763890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1468492E+00 (-0.1520704E-02)
number of electron 135.9999988 magnetization -0.0115922
augmentation part -6.9088270 magnetization -0.0099092
Broyden mixing:
rms(total) = 0.16911E+00 rms(broyden)= 0.16911E+00
rms(prec ) = 0.18660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
1.8820 1.8820 1.5018 0.6090 0.6090 0.9912 0.9912 0.9815 0.7066 0.7066
0.7753 0.7753 0.5245 0.5245 0.6979 0.6348 0.6348 0.5639 0.5639 0.5815
0.5406 0.3734 0.3097 0.3097 0.2060 0.2060 0.1363 0.1285 0.0479 0.0235
0.0235 0.0140 0.0140 0.0118 0.0118 0.0035 0.0035 0.0002 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12462.76438453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93024342
PAW double counting = 12705.96282908 -12147.77905358
entropy T*S EENTRO = 0.02738643
eigenvalues EBANDS = -754.28687513
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.45535754 eV
energy without entropy = -173.48274397 energy(sigma->0) = -173.46448635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1230662E+01 (-0.9785158E-01)
number of electron 135.9999988 magnetization -0.0837047
augmentation part -6.9060241 magnetization -0.0816619
Broyden mixing:
rms(total) = 0.23795E+00 rms(broyden)= 0.23790E+00
rms(prec ) = 0.25847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5077
2.0939 1.8143 1.8143 1.2740 0.6067 0.6067 0.7134 0.7134 0.8950 0.8520
0.8520 0.8027 0.8027 0.6989 0.6117 0.6117 0.4706 0.4706 0.5711 0.5711
0.5982 0.5415 0.3683 0.3237 0.3237 0.1400 0.2021 0.2021 0.1120 0.0455
0.0236 0.0236 0.0134 0.0134 0.0126 0.0126 0.0043 0.0043 0.0004 0.0013
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8963.22719592
-Hartree energ DENC = -12464.14492647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95067929
PAW double counting = 12770.19859784 -12211.95571392
entropy T*S EENTRO = 0.02755648
eigenvalues EBANDS = -754.17583729
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.68601904 eV
energy without entropy = -174.71357551 energy(sigma->0) = -174.69520453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
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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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