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 2025.01.02 18:57:13
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
POTCAR: PAW_PBE F 08Apr2002
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
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 = 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
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.489 0.976 0.512- 32 1.46 10 1.74 10 2.45
2 0.953 0.618 0.757- 21 0.17 36 2.02 14 2.11 12 2.48
3 0.089 0.254 0.364- 31 0.72 39 1.39 33 1.68 27 1.84 9 1.99
4 0.250 0.523 0.941- 34 0.94 36 1.58 14 1.72
5 0.216 0.725 0.756- 15 1.55 22 1.84 7 2.19
6 0.744 0.350 0.474- 28 1.22 37 1.73
7 0.466 0.694 0.666- 15 1.91 18 2.05 5 2.19 22 2.20
8 0.813 0.773 0.081- 11 1.08
9 0.298 0.208 0.474- 33 0.42 27 1.73 3 1.99 13 1.99 30 2.01
10 0.493 0.967 0.926- 32 1.59 1 1.74 1 2.45
11 0.868 0.729 0.214- 8 1.08
12 0.022 0.506 0.445- 14 1.32 36 2.05 34 2.11 2 2.48
13 0.389 0.165 0.076- 27 1.72 9 1.99
14 0.071 0.515 0.743- 12 1.32 34 1.32 36 1.70 4 1.72 2 2.11
15 0.319 0.686 0.015- 5 1.55 22 1.63 7 1.91
16 0.621 0.497 0.953-
17 0.392 0.819 0.030- 18 1.52
18 0.441 0.761 0.275- 22 1.45 17 1.52 7 2.05
19 0.152 0.920 0.208-
20 0.429 0.395 0.950- 23 1.73
21 0.945 0.615 0.721- 2 0.17
22 0.280 0.734 0.335- 18 1.45 15 1.63 5 1.84 7 2.20
23 0.353 0.351 0.616- 20 1.73
24 0.679 0.049 0.720-
25 0.797 0.432 0.027- 37 1.55
26 0.943 0.086 0.600-
27 0.189 0.178 0.146- 33 1.46 13 1.72 9 1.73 3 1.84
28 0.750 0.416 0.537- 6 1.22 37 1.64
29 0.014 0.041 0.130- 35 1.20
30 0.419 0.123 0.663- 32 1.57 9 2.01
31 0.037 0.251 0.224- 3 0.72
32 0.437 0.037 0.721- 1 1.46 30 1.57 10 1.59
33 0.274 0.219 0.398- 9 0.42 27 1.46 3 1.68
34 0.226 0.530 0.724- 4 0.94 14 1.32 12 2.11
35 0.014 0.102 0.008- 29 1.20
36 0.104 0.569 0.071- 4 1.58 14 1.70 2 2.02 12 2.05
37 0.866 0.373 0.794- 25 1.55 28 1.64 6 1.73
38 0.807 0.029 0.470-
39 0.955 0.227 0.525- 3 1.39
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.1738000000
B/A-ratio = 2.0000000000
C/A-ratio = 4.3123532512
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 4.1738000000)
A2 = ( 8.3476000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 17.9989000000, 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 .
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 : 627.1035
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
position of ions in fractional coordinates (direct lattice)
0.488992110 0.976300430 0.511589420
0.952513050 0.618247510 0.757450600
0.088680120 0.254252740 0.363967720
0.250476180 0.522965840 0.941386770
0.215986500 0.725075180 0.755923610
0.743744280 0.349604640 0.474019470
0.466186750 0.693964530 0.665644480
0.812764600 0.773285520 0.080983170
0.297840300 0.208297560 0.473615280
0.492616780 0.966946380 0.925904600
0.868338080 0.729033060 0.213704260
0.022224830 0.505789780 0.445370550
0.389468570 0.164524760 0.076041900
0.071404260 0.514852770 0.743018280
0.319307160 0.685787820 0.015135950
0.620753330 0.497439060 0.952756250
0.391800670 0.819479210 0.030252310
0.441030600 0.761460570 0.274601060
0.151523640 0.919791870 0.208307600
0.429109190 0.395165960 0.950031690
0.945212820 0.615262970 0.720766770
0.280041370 0.733974700 0.334891910
0.352948340 0.350573680 0.615775010
0.679492200 0.048582730 0.719528040
0.797394440 0.432249710 0.026566520
0.943207710 0.085636670 0.600013230
0.188744820 0.178492860 0.146490190
0.750128250 0.415508770 0.536726010
0.013593850 0.041158790 0.129938820
0.419389520 0.122723150 0.662636100
0.037468020 0.251452690 0.224248240
0.437469400 0.036875660 0.720922560
0.274063600 0.218928920 0.397885490
0.225895720 0.530209530 0.724113700
0.014443300 0.101621970 0.008329210
0.103620660 0.569394320 0.070732800
0.865609230 0.372759720 0.794003370
0.807159760 0.029231220 0.470069120
0.955479570 0.227293410 0.524632950
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
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.059897456 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055558951 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.059897456 0.000000000 0.000000000 0.250000000
Length of vectors
0.059897456 0.055558951 0.059897456
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 6 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 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
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
0.059897 0.000000 0.000000 1.000000
0.000000 0.000000 0.059897 2.000000
0.059897 0.000000 0.059897 2.000000
0.000000 0.000000 0.119795 1.000000
0.059897 0.000000 0.119795 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 120
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 75600
max r-space proj IRMAX = 1378 max aug-charges IRDMAX= 4230
dimension x,y,z NGX = 42 NGY = 90 NGZ = 20
dimension x,y,z NGXF= 84 NGYF= 180 NGZF= 40
support grid NGXF= 84 NGYF= 180 NGZF= 40
ions per type = 12 24 1 2
NGX,Y,Z is equivalent to a cutoff of 8.36, 8.31, 7.97 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.73, 16.63, 15.93 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 = 1 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. 13.61 29.35 6.81*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 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 -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= -0.159E-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 16.00 19.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 201.0000 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 = 0.21E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.08 108.51
Fermi-wavevector in a.u.,A,eV,Ry = 1.120367 2.117187 17.078345 1.255223
Thomas-Fermi vector in A = 2.257013
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
non-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 19
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 : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05989746 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.05989746 0.250
0.05989746 0.00000000 0.05989746 0.250
0.00000000 0.00000000 0.11979491 0.125
0.05989746 0.00000000 0.11979491 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.25000000 0.250
0.50000000 0.00000000 0.25000000 0.250
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.48899211 0.97630043 0.51158942
0.95251305 0.61824751 0.75745060
0.08868012 0.25425274 0.36396772
0.25047618 0.52296584 0.94138677
0.21598650 0.72507518 0.75592361
0.74374428 0.34960464 0.47401947
0.46618675 0.69396453 0.66564448
0.81276460 0.77328552 0.08098317
0.29784030 0.20829756 0.47361528
0.49261678 0.96694638 0.92590460
0.86833808 0.72903306 0.21370426
0.02222483 0.50578978 0.44537055
0.38946857 0.16452476 0.07604190
0.07140426 0.51485277 0.74301828
0.31930716 0.68578782 0.01513595
0.62075333 0.49743906 0.95275625
0.39180067 0.81947921 0.03025231
0.44103060 0.76146057 0.27460106
0.15152364 0.91979187 0.20830760
0.42910919 0.39516596 0.95003169
0.94521282 0.61526297 0.72076677
0.28004137 0.73397470 0.33489191
0.35294834 0.35057368 0.61577501
0.67949220 0.04858273 0.71952804
0.79739444 0.43224971 0.02656652
0.94320771 0.08563667 0.60001323
0.18874482 0.17849286 0.14649019
0.75012825 0.41550877 0.53672601
0.01359385 0.04115879 0.12993882
0.41938952 0.12272315 0.66263610
0.03746802 0.25145269 0.22424824
0.43746940 0.03687566 0.72092256
0.27406360 0.21892892 0.39788549
0.22589572 0.53020953 0.72411370
0.01444330 0.10162197 0.00832921
0.10362066 0.56939432 0.07073280
0.86560923 0.37275972 0.79400337
0.80715976 0.02923122 0.47006912
0.95547957 0.22729341 0.52463295
position of ions in cartesian coordinates (Angst):
4.08191054 17.57233381 2.13527192
7.95119794 11.12777511 3.16144731
0.74026617 4.57626964 1.51912847
2.09087496 9.41280986 3.92916010
1.80296891 13.05055566 3.15507396
6.20847975 6.29249895 1.97846246
3.89154051 12.49059818 2.77826693
6.78463377 13.91828875 0.33800755
2.48625169 3.74912695 1.97677546
4.11216783 17.40397120 3.86454062
7.24853896 13.12179314 0.89195884
0.18552399 9.10365967 1.85888760
3.25112783 2.96126470 0.31738368
0.59605420 9.26678352 3.10120970
2.66544845 12.34342639 0.06317443
5.18180050 8.95335590 3.97661404
3.27059527 14.74972435 0.12626709
3.68154704 13.70545265 1.14612990
1.26485874 16.55524189 0.86943426
3.58203187 7.11255260 3.96524227
7.89025854 11.07405667 3.00833634
2.33767334 13.21073723 1.39777185
2.94627156 6.30994061 2.57012174
5.67212909 0.87443570 3.00316613
6.65632983 7.78001931 0.11088334
7.87352068 1.54136586 2.50433522
1.57556626 3.21267514 0.61142076
6.26177058 7.47870080 2.24018702
0.11347602 0.74081295 0.54233865
3.50089596 2.20888170 2.76571055
0.31276804 4.52587182 0.93596730
3.65181956 0.66372132 3.00898658
2.28777331 3.94047974 1.66069446
1.88568711 9.54318831 3.02230576
0.12056689 1.82908368 0.03476446
0.86498382 10.24847143 0.29522456
7.22575961 6.70926492 3.31401127
6.73784681 0.52612981 1.96197449
7.97596126 4.09103136 2.18971301
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11337
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11380
k-point 3 : 0.0000 0.0000 0.2500 plane waves: 11406
k-point 4 : 0.5000 0.0000 0.2500 plane waves: 11360
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 11434
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11432
maximum and minimum number of plane-waves per node : 11434 11337
maximum number of plane-waves: 11434
maximum index in each direction:
IXMAX= 13 IYMAX= 29 IZMAX= 6
IXMIN= -14 IYMIN= -29 IZMIN= -7
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 56 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 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 88027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4021. kBytes
fftplans : 5671. kBytes
grid : 14394. kBytes
one-center: 119. kBytes
wavefun : 33822. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 59 NGZ = 13
(NGX = 84 NGY =180 NGZ = 40)
gives a total of 20709 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 201.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1307
Maximum index for augmentation-charges 998 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.207
Maximum number of real-space cells 3x 2x 5
Maximum number of reciprocal cells 3x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3492641E+04 (-0.9079663E+04)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8017.77072019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 587.58675503
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.01091520
eigenvalues EBANDS = -638.21782978
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3492.64107777 eV
energy without entropy = 3492.63016257 energy(sigma->0) = 3492.63743937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1620564E+04 (-0.1568628E+04)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8017.77072019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 587.58675503
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.00448817
eigenvalues EBANDS = -2258.76632198
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1872.07718219 eV
energy without entropy = 1872.08167036 energy(sigma->0) = 1872.07867825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1755709E+03 (-0.1702430E+03)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8017.77072019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 587.58675503
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.02064720
eigenvalues EBANDS = -2434.32109007
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1696.50625508 eV
energy without entropy = 1696.52690228 energy(sigma->0) = 1696.51313748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6845832E+01 (-0.6692507E+01)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8017.77072019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 587.58675503
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.03127566
eigenvalues EBANDS = -2441.15629360
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1689.66042309 eV
energy without entropy = 1689.69169875 energy(sigma->0) = 1689.67084831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2348355E+00 (-0.2331601E+00)
number of electron 200.9999803 magnetization
augmentation part 16.9457571 magnetization
Broyden mixing:
rms(total) = 0.46085E+03 rms(broyden)= 0.46085E+03
rms(prec ) = 0.46086E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8017.77072019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 587.58675503
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.03107731
eigenvalues EBANDS = -2441.39132742
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1689.42558762 eV
energy without entropy = 1689.45666493 energy(sigma->0) = 1689.43594672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.9737003E+02 (-0.3667719E+02)
number of electron 200.9999888 magnetization
augmentation part 13.1730522 magnetization
Broyden mixing:
rms(total) = 0.23964E+03 rms(broyden)= 0.23964E+03
rms(prec ) = 0.23967E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0679
2.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8540.79241484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 616.26116825
PAW double counting = 22124083.57828955-22123944.56042428
entropy T*S EENTRO = -0.05807259
eigenvalues EBANDS = -1825.83293813
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1786.79561453 eV
energy without entropy = 1786.85368712 energy(sigma->0) = 1786.81497206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.4581960E+03 (-0.3096190E+03)
number of electron 200.9999752 magnetization
augmentation part 13.9143518 magnetization
Broyden mixing:
rms(total) = 0.42012E+02 rms(broyden)= 0.42009E+02
rms(prec ) = 0.43486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
0.9565 1.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8772.29381261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.35911613
PAW double counting = 94089519.42580283-94089408.12744714
entropy T*S EENTRO = 0.00344694
eigenvalues EBANDS = -2028.96747240
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1328.59964031 eV
energy without entropy = 1328.59619337 energy(sigma->0) = 1328.59849133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) : 0.2726048E+03 (-0.4832823E+03)
number of electron 200.9999812 magnetization
augmentation part 12.5781777 magnetization
Broyden mixing:
rms(total) = 0.86318E+02 rms(broyden)= 0.86317E+02
rms(prec ) = 0.87231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
1.7965 0.9755 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8546.35235177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 617.07966740
PAW double counting = 83260814.44325453-83260698.28701495
entropy T*S EENTRO = -0.00083119
eigenvalues EBANDS = -1983.87829739
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1601.20443320 eV
energy without entropy = 1601.20526439 energy(sigma->0) = 1601.20471026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8461412E+02 (-0.1076419E+03)
number of electron 200.9999819 magnetization
augmentation part 13.1588449 magnetization
Broyden mixing:
rms(total) = 0.84859E+02 rms(broyden)= 0.84858E+02
rms(prec ) = 0.85915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7562
1.8544 0.9497 0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8533.33235550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 616.99005607
PAW double counting = 82708303.08905262-82708186.73033383
entropy T*S EENTRO = 0.03952053
eigenvalues EBANDS = -2081.66563209
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1516.59031436 eV
energy without entropy = 1516.55079382 energy(sigma->0) = 1516.57714084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6619626E+01 (-0.5447212E+01)
number of electron 200.9999809 magnetization
augmentation part 13.0618885 magnetization
Broyden mixing:
rms(total) = 0.88900E+02 rms(broyden)= 0.88900E+02
rms(prec ) = 0.89917E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
1.8271 0.8875 0.5187 0.4762 0.4762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8597.05870467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.47818200
PAW double counting = 85023402.77304511-85023288.13972954
entropy T*S EENTRO = 0.02967783
eigenvalues EBANDS = -2013.07253712
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1523.20994016 eV
energy without entropy = 1523.18026233 energy(sigma->0) = 1523.20004755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4517197E+03 (-0.1082204E+03)
number of electron 200.9999893 magnetization
augmentation part 12.6815748 magnetization
Broyden mixing:
rms(total) = 0.86309E+02 rms(broyden)= 0.86308E+02
rms(prec ) = 0.88264E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8604
1.9111 0.7745 1.0102 0.5705 0.5705 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8162.44622202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 596.80398357
PAW double counting = 73642445.02240154-73642321.36743575
entropy T*S EENTRO = -0.02420297
eigenvalues EBANDS = -2884.69827236
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1071.49025856 eV
energy without entropy = 1071.51446153 energy(sigma->0) = 1071.49832621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.7367461E+03 (-0.1877409E+03)
number of electron 200.9999976 magnetization
augmentation part 15.0934566 magnetization
Broyden mixing:
rms(total) = 0.71194E+02 rms(broyden)= 0.71193E+02
rms(prec ) = 0.74185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
1.8320 1.0586 0.6553 0.4383 0.4383 0.3372 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7765.84422759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 585.82367767
PAW double counting = 69121337.18034014-69121208.43047254
entropy T*S EENTRO = 0.01294020
eigenvalues EBANDS = -4012.19812525
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.74413919 eV
energy without entropy = 334.73119899 energy(sigma->0) = 334.73982579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9195155E+03 (-0.8903886E+02)
number of electron 200.9999884 magnetization
augmentation part 14.7360816 magnetization
Broyden mixing:
rms(total) = 0.71010E+02 rms(broyden)= 0.71010E+02
rms(prec ) = 0.72484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
1.8825 0.8231 1.1346 0.5778 0.5778 0.5116 0.5116 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8036.78196456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 593.15402803
PAW double counting = 74342614.86589399-74342492.30875754
entropy T*S EENTRO = -0.00768729
eigenvalues EBANDS = -2822.86186307
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1254.25965611 eV
energy without entropy = 1254.26734340 energy(sigma->0) = 1254.26221854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3081046E+03 (-0.1136245E+03)
number of electron 200.9999929 magnetization
augmentation part 14.5454745 magnetization
Broyden mixing:
rms(total) = 0.70258E+02 rms(broyden)= 0.70258E+02
rms(prec ) = 0.72815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7859
2.0154 0.8671 1.1491 0.6331 0.6331 0.6198 0.6198 0.3045 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8006.37980131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 593.92103792
PAW double counting = 71140965.92019704-71140844.47500443
entropy T*S EENTRO = 0.01214533
eigenvalues EBANDS = -3161.04357344
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.15500767 eV
energy without entropy = 946.14286234 energy(sigma->0) = 946.15095923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4388821E+02 (-0.2840079E+02)
number of electron 200.9999958 magnetization
augmentation part 14.9192283 magnetization
Broyden mixing:
rms(total) = 0.66993E+02 rms(broyden)= 0.66993E+02
rms(prec ) = 0.69450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8042
1.9879 0.8917 1.4277 0.6817 0.6817 0.6680 0.6680 0.3751 0.3751 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7931.62392027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 595.25275880
PAW double counting = 72243894.21650496-72243775.42376554
entropy T*S EENTRO = -0.01328561
eigenvalues EBANDS = -3278.34150279
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 902.26679612 eV
energy without entropy = 902.28008173 energy(sigma->0) = 902.27122466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2609597E+02 (-0.1704562E+02)
number of electron 200.9999931 magnetization
augmentation part 14.7770335 magnetization
Broyden mixing:
rms(total) = 0.71174E+02 rms(broyden)= 0.71174E+02
rms(prec ) = 0.73291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
1.7873 1.7873 0.9062 0.8679 0.8679 0.6424 0.6424 0.4911 0.4911 0.2780
0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7917.64183497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 597.25381646
PAW double counting = 71536846.73579232-71536729.63276643
entropy T*S EENTRO = 0.02727259
eigenvalues EBANDS = -3318.77146390
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 876.17082263 eV
energy without entropy = 876.14355004 energy(sigma->0) = 876.16173177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2138313E+03 (-0.5040693E+02)
number of electron 200.9999870 magnetization
augmentation part 16.0675176 magnetization
Broyden mixing:
rms(total) = 0.69079E+02 rms(broyden)= 0.69079E+02
rms(prec ) = 0.70640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
2.2385 0.9116 1.5988 0.9187 0.9187 0.6314 0.6314 0.5198 0.5198 0.3825
0.2790 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7944.16843837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 600.04351088
PAW double counting = 72618785.98020826-72618670.36780193
entropy T*S EENTRO = 0.00193618
eigenvalues EBANDS = -3079.68725879
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1090.00216278 eV
energy without entropy = 1090.00022661 energy(sigma->0) = 1090.00151739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1086193E+03 (-0.2220763E+02)
number of electron 200.9999897 magnetization
augmentation part 15.7768552 magnetization
Broyden mixing:
rms(total) = 0.79330E+02 rms(broyden)= 0.79330E+02
rms(prec ) = 0.80981E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
2.5223 0.9165 1.1439 1.1439 1.1426 0.6274 0.6274 0.5887 0.5887 0.4314
0.4314 0.2811 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7924.46957415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.09534554
PAW double counting = 72468306.42648995-72468192.00231047
entropy T*S EENTRO = 0.00751284
eigenvalues EBANDS = -3211.87461174
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 981.38285853 eV
energy without entropy = 981.37534569 energy(sigma->0) = 981.38035425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1405399E+05 (-0.6498262E+04)
number of electron 200.9999920 magnetization
augmentation part 15.1994967 magnetization
Broyden mixing:
rms(total) = 0.93777E+02 rms(broyden)= 0.93764E+02
rms(prec ) = 0.95187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7682
2.5772 0.9165 1.2356 1.0736 1.0736 0.6269 0.6269 0.6003 0.6003 0.4173
0.4173 0.2816 0.2816 0.0255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7813.71353312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.40136708
PAW double counting = 71578901.19132863-71578789.48378801
entropy T*S EENTRO = -0.00840094
eigenvalues EBANDS = -17377.19141611
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13072.60443591 eV
energy without entropy = -13072.59603497 energy(sigma->0) = -13072.60163560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1321843E+05 (-0.2163022E+03)
number of electron 200.9999933 magnetization
augmentation part 15.6133682 magnetization
Broyden mixing:
rms(total) = 0.90877E+02 rms(broyden)= 0.90875E+02
rms(prec ) = 0.92231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.5890 0.9171 1.1941 1.1204 1.1204 0.6262 0.6262 0.6115 0.6115 0.4066
0.4066 0.2829 0.2829 0.0655 0.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7811.79610067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 610.12549123
PAW double counting = 71579638.79953548-71579523.34435831
entropy T*S EENTRO = -0.01426896
eigenvalues EBANDS = -4166.14706281
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.82324253 eV
energy without entropy = 145.83751149 energy(sigma->0) = 145.82799885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1556565E+03 (-0.2926959E+02)
number of electron 200.9999943 magnetization
augmentation part 15.2018398 magnetization
Broyden mixing:
rms(total) = 0.93630E+02 rms(broyden)= 0.93630E+02
rms(prec ) = 0.95139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.6036 0.9180 1.2375 1.1074 1.1074 0.6225 0.6225 0.5989 0.5989 0.3648
0.3648 0.2876 0.2876 0.2196 0.2196 0.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7783.51689883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 609.81642655
PAW double counting = 71235214.92954472-71235098.55223207
entropy T*S EENTRO = 0.01484397
eigenvalues EBANDS = -4039.41192237
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.47976853 eV
energy without entropy = 301.46492456 energy(sigma->0) = 301.47482054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5590134E+03 (-0.1875087E+02)
number of electron 200.9999882 magnetization
augmentation part 15.9648698 magnetization
Broyden mixing:
rms(total) = 0.95754E+02 rms(broyden)= 0.95754E+02
rms(prec ) = 0.97222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
2.6563 0.9163 1.3027 1.0978 1.0978 0.6260 0.6260 0.6208 0.6208 0.3524
0.3833 0.3833 0.3851 0.2784 0.2784 0.1519 0.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7757.99647843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 609.56084134
PAW double counting = 70812212.69990836-70812095.56711365
entropy T*S EENTRO = -0.01105665
eigenvalues EBANDS = -4624.41976331
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.53365578 eV
energy without entropy = -257.52259913 energy(sigma->0) = -257.52997023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2631478E+05 (-0.2851866E+04)
number of electron 200.9999794 magnetization
augmentation part 16.3174216 magnetization
Broyden mixing:
rms(total) = 0.97685E+02 rms(broyden)= 0.97676E+02
rms(prec ) = 0.99419E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
2.6581 0.9163 1.3008 1.1010 1.1010 0.6261 0.6261 0.6189 0.6189 0.3691
0.3848 0.3848 0.3846 0.2782 0.2782 0.1567 0.0692 0.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7788.28793566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 609.93671236
PAW double counting = 71389243.33445063-71389134.52208742
entropy T*S EENTRO = -0.03355335
eigenvalues EBANDS = -30900.94196122
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26572.31436810 eV
energy without entropy = -26572.28081475 energy(sigma->0) = -26572.30318365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2962103E+05 (-0.1431808E+03)
number of electron 200.9999848 magnetization
augmentation part 16.4663211 magnetization
Broyden mixing:
rms(total) = 0.97627E+02 rms(broyden)= 0.97626E+02
rms(prec ) = 0.99244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
2.6631 0.9166 1.2941 1.1061 1.1061 0.6259 0.6259 0.6169 0.6169 0.3188
0.3860 0.3860 0.3849 0.2782 0.2782 0.1598 0.0669 0.0654 0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7786.86574521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 611.92165768
PAW double counting = 71427607.83314574-71427509.50608218
entropy T*S EENTRO = 0.01823060
eigenvalues EBANDS = -60514.94643508
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56193.34522190 eV
energy without entropy = -56193.36345250 energy(sigma->0) = -56193.35129876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4962191E+03 (-0.4728556E+02)
number of electron 200.9999858 magnetization
augmentation part 16.4990846 magnetization
Broyden mixing:
rms(total) = 0.97921E+02 rms(broyden)= 0.97921E+02
rms(prec ) = 0.99510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
2.6684 0.9163 1.2971 1.1122 1.1122 0.6264 0.6264 0.6125 0.6125 0.4165
0.3904 0.3904 0.3813 0.2777 0.2777 0.1739 0.1077 0.1077 0.0810 0.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7779.90832566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 613.38557394
PAW double counting = 71390022.56147696-71389926.54769628
entropy T*S EENTRO = 0.01803062
eigenvalues EBANDS = -60024.83518696
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55697.12612081 eV
energy without entropy = -55697.14415143 energy(sigma->0) = -55697.13213102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5585818E+05 (-0.4658601E+03)
number of electron 200.9999851 magnetization
augmentation part 16.4722638 magnetization
Broyden mixing:
rms(total) = 0.92870E+02 rms(broyden)= 0.92855E+02
rms(prec ) = 0.94321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
2.6585 0.9156 1.3145 1.1109 1.1109 0.6268 0.6268 0.4914 0.6090 0.6090
0.3976 0.3976 0.3794 0.2768 0.2768 0.1732 0.1103 0.1103 0.0906 0.0906
0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7776.98095338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 613.61250603
PAW double counting = 71520933.90115115-71520817.45719469
entropy T*S EENTRO = 0.00237402
eigenvalues EBANDS = -4190.22652510
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.05136460 eV
energy without entropy = 161.04899058 energy(sigma->0) = 161.05057326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1617322E+03 (-0.6027503E+01)
number of electron 200.9999860 magnetization
augmentation part 16.3916712 magnetization
Broyden mixing:
rms(total) = 0.91696E+02 rms(broyden)= 0.91695E+02
rms(prec ) = 0.93162E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
2.6411 1.3352 0.9134 1.1119 1.1119 0.6302 0.6265 0.6265 0.6083 0.6083
0.3900 0.3900 0.3830 0.2782 0.2782 0.2095 0.2095 0.1730 0.1230 0.1230
0.1030 0.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7779.20657230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 609.20822217
PAW double counting = 71589795.96941684-71589679.54920995
entropy T*S EENTRO = -0.00840414
eigenvalues EBANDS = -4021.82992421
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.78353497 eV
energy without entropy = 322.79193911 energy(sigma->0) = 322.78633635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.9104587E+05 (-0.1621665E+05)
number of electron 201.0009258 magnetization
augmentation part 15.1139852 magnetization
Broyden mixing:
rms(total) = 0.78669E+02 rms(broyden)= 0.78650E+02
rms(prec ) = 0.80451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5637
2.5645 1.3784 0.9105 1.1223 1.1223 0.7019 0.6286 0.6286 0.5973 0.5973
0.3766 0.3766 0.3503 0.2631 0.2631 0.2327 0.1898 0.1898 0.1171 0.1171
0.0574 0.1058 0.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7790.10245475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.38627250
PAW double counting = 71571311.59135392-71571225.38525449
entropy T*S EENTRO = -0.00714511
eigenvalues EBANDS = -95025.77297147
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90723.09019283 eV
energy without entropy = -90723.08304772 energy(sigma->0) = -90723.08781113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.9181072E+05 (-0.1241508E+04)
number of electron 201.0001209 magnetization
augmentation part 14.7001631 magnetization
Broyden mixing:
rms(total) = 0.82359E+02 rms(broyden)= 0.82343E+02
rms(prec ) = 0.83693E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
2.5720 1.3301 0.9133 1.1641 1.1641 0.6495 0.6287 0.6287 0.5980 0.5980
0.4007 0.4007 0.3619 0.2647 0.2647 0.2044 0.1522 0.1522 0.1105 0.1105
0.1428 0.1115 0.0733 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7786.88643971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 611.64117199
PAW double counting = 71396040.85568976-71395884.54666859
entropy T*S EENTRO = -0.00377685
eigenvalues EBANDS = -3291.63214812
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1087.62783505 eV
energy without entropy = 1087.63161189 energy(sigma->0) = 1087.62909400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3791834E+03 (-0.1135141E+03)
number of electron 201.0001593 magnetization
augmentation part 15.9779396 magnetization
Broyden mixing:
rms(total) = 0.93088E+02 rms(broyden)= 0.93085E+02
rms(prec ) = 0.94597E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
2.5727 0.9145 1.3083 1.1730 1.1730 0.6191 0.6285 0.6285 0.6014 0.6014
0.3933 0.3933 0.3604 0.2642 0.2642 0.2107 0.1770 0.1770 0.1146 0.1146
0.0362 0.1257 0.1257 0.0999 0.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7754.04051003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.88594672
PAW double counting = 71079245.11651435-71079127.04035257
entropy T*S EENTRO = 0.00339037
eigenvalues EBANDS = -3662.68053815
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.44445726 eV
energy without entropy = 708.44106688 energy(sigma->0) = 708.44332713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3735510E+02 (-0.2179515E+02)
number of electron 200.9999758 magnetization
augmentation part 16.2607966 magnetization
Broyden mixing:
rms(total) = 0.93916E+02 rms(broyden)= 0.93916E+02
rms(prec ) = 0.95341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5191
2.5733 1.3013 1.1827 1.1827 0.9153 0.5918 0.6285 0.6285 0.6017 0.6017
0.3951 0.3951 0.3586 0.2481 0.2481 0.2629 0.2629 0.2132 0.1513 0.1513
0.1540 0.1166 0.1166 0.1079 0.0342 0.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7745.01433996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 609.25445751
PAW double counting = 70958668.08614960-70958538.66443789
entropy T*S EENTRO = 0.00189771
eigenvalues EBANDS = -3646.06417956
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 745.79955397 eV
energy without entropy = 745.79765627 energy(sigma->0) = 745.79892140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2063029E+04 (-0.3086810E+03)
number of electron 201.0002795 magnetization
augmentation part 17.0906100 magnetization
Broyden mixing:
rms(total) = 0.94394E+02 rms(broyden)= 0.94392E+02
rms(prec ) = 0.95910E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5052
2.5745 1.2963 1.1927 1.1927 0.9159 0.6287 0.6287 0.5622 0.6021 0.6021
0.4024 0.4024 0.3591 0.2759 0.2759 0.2633 0.2633 0.2125 0.1818 0.1484
0.1484 0.1158 0.1158 0.1082 0.0341 0.0643 0.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7744.24620236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 609.89767816
PAW double counting = 70907241.11571769-70907124.93404695
entropy T*S EENTRO = 0.01783485
eigenvalues EBANDS = -5697.28052693
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1317.22953900 eV
energy without entropy = -1317.24737384 energy(sigma->0) = -1317.23548394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.2658642E+07 (-0.1320311E+07)
number of electron 199.8276651 magnetization
augmentation part 11.5063985 magnetization
Broyden mixing:
rms(total) = 0.42493E+03 rms(broyden)= 0.42493E+03
rms(prec ) = 0.42559E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4855
2.5694 1.3081 1.1842 1.1842 0.9158 0.6284 0.6284 0.5565 0.6037 0.6037
0.3978 0.3978 0.3583 0.2490 0.2490 0.2618 0.2618 0.1864 0.1864 0.1698
0.1698 0.1154 0.1154 0.0341 0.1088 0.0024 0.0735 0.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7743.26939255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 610.72907570
PAW double counting = 70806986.38621967-70806915.00687169
entropy T*S EENTRO = -0.01332644
eigenvalues EBANDS = -2664296.14663716
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2659959.12092592 eV
energy without entropy = -2659959.10759948 energy(sigma->0) = -2659959.11648377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2656892E+07 (-0.4357217E+04)
number of electron 205.7281784 magnetization
augmentation part 14.5722151 magnetization
Broyden mixing:
rms(total) = 0.12551E+03 rms(broyden)= 0.12551E+03
rms(prec ) = 0.12707E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4709
2.6203 1.3010 1.1620 1.1620 0.9163 0.6289 0.6289 0.6029 0.6029 0.5337
0.4052 0.4052 0.3591 0.2720 0.2720 0.2674 0.2674 0.1866 0.1866 0.1625
0.1625 0.1152 0.1152 0.1087 0.0341 0.0013 0.0480 0.0543 0.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7745.14709575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.68953106
PAW double counting = 70747730.57266602-70747547.55744112
entropy T*S EENTRO = -0.00557845
eigenvalues EBANDS = -7511.49995670
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3066.74786836 eV
energy without entropy = -3066.74228991 energy(sigma->0) = -3066.74600888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3651179E+03 (-0.9476681E+03)
number of electron 205.2449564 magnetization
augmentation part 16.4125546 magnetization
Broyden mixing:
rms(total) = 0.10480E+03 rms(broyden)= 0.10480E+03
rms(prec ) = 0.10671E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4631
2.5993 1.2815 1.1791 1.1791 0.9170 0.6292 0.6292 0.6097 0.6097 0.5156
0.3957 0.3957 0.3635 0.3089 0.3089 0.2672 0.2672 0.1897 0.1897 0.1821
0.1821 0.1148 0.1148 0.0340 0.0828 0.0828 0.1085 0.0014 0.0733 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7716.78820926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.30835704
PAW double counting = 71190083.91021472-71189968.36418664
entropy T*S EENTRO = 0.00712042
eigenvalues EBANDS = -7125.90323122
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2701.62992838 eV
energy without entropy = -2701.63704881 energy(sigma->0) = -2701.63230186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9951754E+04 (-0.3354395E+04)
number of electron 203.1460140 magnetization
augmentation part 16.9766170 magnetization
Broyden mixing:
rms(total) = 0.12524E+03 rms(broyden)= 0.12524E+03
rms(prec ) = 0.12741E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4513
2.6101 1.2801 1.1635 1.1635 0.9166 0.6289 0.6289 0.6075 0.6075 0.5228
0.3969 0.3969 0.3660 0.3032 0.3032 0.2692 0.2692 0.1894 0.1894 0.1796
0.1796 0.0996 0.1150 0.1150 0.0939 0.0939 0.0340 0.1084 0.0014 0.0733
0.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7694.26737500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.34634666
PAW double counting = 68496020.61754297-68495906.16865747
entropy T*S EENTRO = 0.00020984
eigenvalues EBANDS = -17104.11160935
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12653.38353579 eV
energy without entropy = -12653.38374563 energy(sigma->0) = -12653.38360574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2340424E+07 (-0.1449440E+07)
number of electron 196.4715681 magnetization
augmentation part 14.1045637 magnetization
Broyden mixing:
rms(total) = 0.13232E+03 rms(broyden)= 0.13227E+03
rms(prec ) = 0.13511E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4367
2.5854 1.2480 1.1968 1.1968 0.9176 0.6297 0.6297 0.6107 0.6107 0.4749
0.3993 0.3993 0.3350 0.3350 0.3659 0.2680 0.2680 0.1979 0.1979 0.1836
0.1836 0.1146 0.1146 0.0902 0.0902 0.1082 0.0340 0.0791 0.0733 0.0277
0.0077 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7694.19978829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 628.21388989
PAW double counting = 68467430.58395249-68467337.92058524
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -2357501.83285889
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2353076.96948823 eV
energy without entropy = -2353076.95538349 energy(sigma->0) = -2353076.96478665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2164809E+07 (-0.2710499E+05)
number of electron 193.9150427 magnetization
augmentation part 20.4064342 magnetization
Broyden mixing:
rms(total) = 0.20162E+03 rms(broyden)= 0.20161E+03
rms(prec ) = 0.20421E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4334
2.6898 1.1862 1.1862 1.1577 0.9177 0.6285 0.6285 0.6017 0.6017 0.4573
0.3957 0.3957 0.4164 0.4164 0.3869 0.2761 0.2761 0.2268 0.2268 0.1149
0.1149 0.0721 0.1033 0.1033 0.1453 0.1453 0.0340 0.1087 0.1065 0.1065
0.0733 0.0021 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7703.68986436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 626.71071614
PAW double counting = 68274206.77477148-68274093.68849304
entropy T*S EENTRO = -0.01407074
eigenvalues EBANDS = -192702.16410753
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188267.87104148 eV
energy without entropy = -188267.85697074 energy(sigma->0) = -188267.86635123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1339184E+06 (-0.1763276E+05)
number of electron 186.5696345 magnetization
augmentation part 18.8479614 magnetization
Broyden mixing:
rms(total) = 0.21387E+03 rms(broyden)= 0.21385E+03
rms(prec ) = 0.21649E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4182
2.4086 1.1977 1.1484 1.1484 0.9127 0.6277 0.6277 0.5136 0.5749 0.5749
0.4126 0.4502 0.4502 0.4096 0.2808 0.2808 0.2785 0.2785 0.2473 0.2473
0.1561 0.1561 0.1149 0.1149 0.1020 0.1020 0.1078 0.0407 0.0340 0.0852
0.0733 0.0587 0.0022 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7711.30484661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 615.45915054
PAW double counting = 69505048.56250578-69504935.74323741
entropy T*S EENTRO = -0.00959728
eigenvalues EBANDS = -58764.65477359
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54349.49079199 eV
energy without entropy = -54349.48119471 energy(sigma->0) = -54349.48759290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8510809E+06 (-0.5344361E+05)
number of electron 174.0266611 magnetization
augmentation part 16.2795213 magnetization
Broyden mixing:
rms(total) = 0.19618E+03 rms(broyden)= 0.19618E+03
rms(prec ) = 0.19893E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4046
2.2469 1.2971 1.1840 1.1840 0.9142 0.6273 0.6273 0.5591 0.5591 0.4287
0.4287 0.4582 0.4582 0.4055 0.2911 0.2911 0.2784 0.2784 0.2346 0.2346
0.1594 0.1594 0.1149 0.1149 0.0986 0.0986 0.1077 0.0483 0.0340 0.0244
0.0014 0.0022 0.0609 0.0734 0.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7719.71337304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 588.24592416
PAW double counting = 69146677.25227262-69146563.93564034
entropy T*S EENTRO = 0.00372251
eigenvalues EBANDS = -909810.44013480
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -905430.38722232 eV
energy without entropy = -905430.39094483 energy(sigma->0) = -905430.38846316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3967619E+05 (-0.5303787E+05)
number of electron 167.7026777 magnetization
augmentation part 16.4544630 magnetization
Broyden mixing:
rms(total) = 0.20253E+03 rms(broyden)= 0.20253E+03
rms(prec ) = 0.20557E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3939
2.2473 1.2620 1.1963 1.1963 0.9140 0.6275 0.6275 0.5606 0.5606 0.4327
0.4327 0.4588 0.4588 0.4061 0.2897 0.2897 0.2781 0.2781 0.2391 0.2391
0.1599 0.1599 0.1149 0.1149 0.0986 0.0986 0.1076 0.0470 0.0340 0.0784
0.0733 0.0573 0.0306 0.0050 0.0022 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7715.48529417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 560.17757372
PAW double counting = 68964992.94348007-68964879.40942208
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -949462.99011843
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -945106.57787906 eV
energy without entropy = -945106.56377432 energy(sigma->0) = -945106.57317748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3667527E+06 (-0.6469497E+05)
number of electron 162.3984430 magnetization
augmentation part 14.8693025 magnetization
Broyden mixing:
rms(total) = 0.22169E+03 rms(broyden)= 0.22169E+03
rms(prec ) = 0.22486E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3845
2.2601 1.2590 1.1899 1.1899 0.9150 0.6271 0.6271 0.5435 0.5435 0.4790
0.4790 0.4185 0.4185 0.4074 0.3105 0.3105 0.2780 0.2780 0.2252 0.2252
0.1622 0.1622 0.1149 0.1149 0.0994 0.0994 0.1075 0.0507 0.0732 0.0703
0.0630 0.0498 0.0340 0.0188 0.0188 0.0022 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7732.26973602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 548.46063679
PAW double counting = 69252274.95698707-69252161.93252948
entropy T*S EENTRO = 0.00442469
eigenvalues EBANDS = -582681.32908771
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -578353.90929810 eV
energy without entropy = -578353.91372278 energy(sigma->0) = -578353.91077299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.7402294E+05 (-0.8499828E+05)
number of electron 156.9413504 magnetization
augmentation part 13.1783751 magnetization
Broyden mixing:
rms(total) = 0.23015E+03 rms(broyden)= 0.23015E+03
rms(prec ) = 0.23342E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3720
2.1082 1.3223 1.2031 1.2031 0.9146 0.6259 0.6259 0.4451 0.4451 0.5070
0.5070 0.4799 0.4799 0.4005 0.2817 0.2817 0.2790 0.2790 0.2328 0.2328
0.1588 0.1588 0.1149 0.1149 0.0999 0.0999 0.1080 0.0535 0.0340 0.0262
0.0262 0.0858 0.0733 0.0392 0.0392 0.0465 0.0014 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7729.07434851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 539.08912642
PAW double counting = 69279348.02107450-69279234.98989187
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -508652.21851540
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504330.97109881 eV
energy without entropy = -504330.97254829 energy(sigma->0) = -504330.97158197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.4495139E+06 (-0.1462788E+05)
number of electron 190.0358070 magnetization
augmentation part 7.9905509 magnetization
Broyden mixing:
rms(total) = 0.25058E+03 rms(broyden)= 0.25057E+03
rms(prec ) = 0.25450E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
2.0622 1.2664 1.1955 1.1955 0.9161 0.6253 0.6253 0.5439 0.5439 0.4045
0.4045 0.4501 0.4501 0.4087 0.2855 0.2855 0.2796 0.2796 0.2506 0.2506
0.1569 0.1569 0.1150 0.1150 0.1079 0.1000 0.1000 0.0554 0.0852 0.0733
0.0456 0.0456 0.0472 0.0278 0.0278 0.0340 0.0190 0.0022 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7713.94822617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 523.03141426
PAW double counting = 68768803.20113599-68768504.81326568
entropy T*S EENTRO = 0.00453417
eigenvalues EBANDS = -59322.71179457
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54817.03619545 eV
energy without entropy = -54817.04072961 energy(sigma->0) = -54817.03770683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3015036E+05 (-0.2065695E+05)
number of electron 168.3875259 magnetization
augmentation part 9.4111301 magnetization
Broyden mixing:
rms(total) = 0.28321E+03 rms(broyden)= 0.28321E+03
rms(prec ) = 0.28601E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3509
2.0557 1.2674 1.1973 1.1973 0.9161 0.6253 0.6253 0.5424 0.5424 0.4038
0.4038 0.4522 0.4522 0.4088 0.2830 0.2830 0.2795 0.2795 0.2504 0.2504
0.1573 0.1573 0.1150 0.1150 0.1079 0.0996 0.0996 0.0556 0.0850 0.0733
0.0467 0.0467 0.0467 0.0340 0.0274 0.0274 0.0161 0.0051 0.0022 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7692.69290200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 587.83896823
PAW double counting = 67808848.58658516-67808732.79694195
entropy T*S EENTRO = -0.01221534
eigenvalues EBANDS = -89376.51494676
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84967.39144610 eV
energy without entropy = -84967.37923077 energy(sigma->0) = -84967.38737432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1734147E+07 (-0.6781325E+06)
number of electron 152.9124101 magnetization
augmentation part 8.7872973 magnetization
Broyden mixing:
rms(total) = 0.26264E+03 rms(broyden)= 0.26264E+03
rms(prec ) = 0.26540E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3399
1.6581 1.4496 1.1262 1.1262 0.9171 0.6234 0.6234 0.6071 0.6071 0.4224
0.4277 0.4277 0.3919 0.3919 0.3710 0.3710 0.2798 0.2798 0.2228 0.2228
0.1538 0.1538 0.1151 0.1151 0.1082 0.1053 0.1053 0.0899 0.0733 0.0552
0.0519 0.0437 0.0437 0.0338 0.0338 0.0331 0.0340 0.0334 0.0014 0.0045
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7693.33169362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 541.34434484
PAW double counting = 67752598.94911319-67752483.04290782
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1823476.61842438
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1819114.49956122 eV
energy without entropy = -1819114.49956122 energy(sigma->0) = -1819114.49956122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.9080762E+06 (-0.4259341E+06)
number of electron 149.3944633 magnetization
augmentation part 7.6099193 magnetization
Broyden mixing:
rms(total) = 0.26007E+03 rms(broyden)= 0.26006E+03
rms(prec ) = 0.26288E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3328
1.5617 1.5617 1.1233 1.1233 0.9171 0.6238 0.6238 0.6009 0.6009 0.4482
0.4482 0.4161 0.3835 0.3835 0.3750 0.3750 0.2799 0.2799 0.2248 0.2248
0.1514 0.1514 0.1151 0.1151 0.1082 0.1059 0.1059 0.0603 0.0894 0.0733
0.0426 0.0426 0.0351 0.0351 0.0518 0.0374 0.0340 0.0362 0.0044 0.0022
0.0023 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7690.34814173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 513.24450165
PAW double counting = 67600045.56895316-67599929.55435245
entropy T*S EENTRO = -0.01196224
eigenvalues EBANDS = -915375.38656625
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -911038.28756130 eV
energy without entropy = -911038.27559906 energy(sigma->0) = -911038.28357389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3356916E+06 (-0.2303057E+06)
number of electron 146.6403481 magnetization
augmentation part 7.8377710 magnetization
Broyden mixing:
rms(total) = 0.26622E+03 rms(broyden)= 0.26621E+03
rms(prec ) = 0.26964E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3262
1.6886 1.4497 1.1480 1.1480 0.9171 0.6244 0.6244 0.5881 0.5881 0.4675
0.4675 0.4143 0.3726 0.3726 0.3401 0.3401 0.2800 0.2800 0.2304 0.2304
0.1492 0.1492 0.1150 0.1150 0.1090 0.1090 0.1084 0.0905 0.0422 0.0422
0.0407 0.0407 0.0500 0.0380 0.0380 0.0340 0.0733 0.0470 0.0470 0.0067
0.0044 0.0014 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7651.90395642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 505.08758120
PAW double counting = 67618379.91840360-67618250.27147946
entropy T*S EENTRO = 0.00144950
eigenvalues EBANDS = -579727.71851426
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -575346.68650928 eV
energy without entropy = -575346.68795878 energy(sigma->0) = -575346.68699245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2283786E+07 (-0.5086830E+06)
number of electron 146.1545402 magnetization
augmentation part 7.9679982 magnetization
Broyden mixing:
rms(total) = 0.25836E+03 rms(broyden)= 0.25836E+03
rms(prec ) = 0.26170E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3188
1.6992 1.4403 1.1482 1.1482 0.9171 0.6244 0.6244 0.5884 0.5884 0.4674
0.4674 0.4143 0.3725 0.3725 0.3402 0.3402 0.2800 0.2800 0.2304 0.2304
0.1491 0.1491 0.1150 0.1150 0.1084 0.1090 0.1090 0.0905 0.0733 0.0470
0.0470 0.0423 0.0423 0.0407 0.0407 0.0502 0.0376 0.0376 0.0340 0.0067
0.0014 0.0007 0.0022 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7663.95792238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 502.09678885
PAW double counting = 67871191.80692327-67871072.74914989
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -2863488.24102766
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2859132.85848598 eV
energy without entropy = -2859132.84438124 energy(sigma->0) = -2859132.85378440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2989128E+06 (-0.2107840E+07)
number of electron 148.8539093 magnetization
augmentation part 9.0231753 magnetization
Broyden mixing:
rms(total) = 0.26515E+03 rms(broyden)= 0.26515E+03
rms(prec ) = 0.26854E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2477
1.8004 0.8997 0.8997 0.6785 0.6785 0.3914 0.3914 0.4110 0.4110 0.3250
0.3836 0.3836 0.3286 0.2368 0.2368 0.1158 0.1158 0.1325 0.1325 0.1300
0.1103 0.0854 0.0854 0.0649 0.0649 0.0444 0.0371 0.0371 0.0432 0.0432
0.0324 0.0324 0.0361 0.0293 0.0293 0.0305 0.0069 0.0013 0.0022 0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7668.96413263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 502.02220226
PAW double counting = 68090784.68460074-68090663.38281690
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -3162398.23726177
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3158045.69150648 eV
energy without entropy = -3158045.67740174 energy(sigma->0) = -3158045.68680490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3090280E+07 (-0.5154653E+05)
number of electron 193.1365956 magnetization
augmentation part -0.8170669 magnetization
Broyden mixing:
rms(total) = 0.51996E+03 rms(broyden)= 0.51996E+03
rms(prec ) = 0.52087E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2428
1.7789 0.9031 0.9031 0.6894 0.6894 0.3935 0.3935 0.4228 0.4228 0.3185
0.3829 0.3829 0.3265 0.2287 0.2287 0.1625 0.1625 0.1156 0.1156 0.1093
0.1093 0.0860 0.0860 0.0721 0.0384 0.0384 0.0439 0.0439 0.0455 0.0404
0.0404 0.0357 0.0321 0.0276 0.0276 0.0138 0.0138 0.0167 0.0070 0.0014
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8772.99918605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 540.53221959
PAW double counting = 85246539.74771219-85246441.54520589
entropy T*S EENTRO = -0.02751172
eigenvalues EBANDS = -71029.80789335
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67765.89985866 eV
energy without entropy = -67765.87234693 energy(sigma->0) = -67765.89068808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2382534E+05 (-0.3237966E+05)
number of electron 180.7736650 magnetization
augmentation part -1.8289912 magnetization
Broyden mixing:
rms(total) = 0.42312E+03 rms(broyden)= 0.42312E+03
rms(prec ) = 0.42354E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2389
1.7902 0.9120 0.9120 0.6798 0.6798 0.4377 0.4377 0.3561 0.3561 0.3214
0.3708 0.3708 0.3205 0.2427 0.2427 0.1491 0.1491 0.1151 0.1151 0.1186
0.1100 0.0962 0.0962 0.0718 0.0718 0.0677 0.0473 0.0473 0.0535 0.0469
0.0361 0.0361 0.0294 0.0294 0.0360 0.0279 0.0246 0.0088 0.0088 0.0022
0.0059 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8771.56827089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 617.94508332
PAW double counting = 85776074.93029115-85775974.86498466
entropy T*S EENTRO = 0.01074630
eigenvalues EBANDS = -94935.88870137
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91591.23582958 eV
energy without entropy = -91591.24657588 energy(sigma->0) = -91591.23941168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2485647E+06 (-0.2110729E+06)
number of electron 168.4677823 magnetization
augmentation part -1.5817227 magnetization
Broyden mixing:
rms(total) = 0.54211E+03 rms(broyden)= 0.54211E+03
rms(prec ) = 0.54240E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2369
1.7834 0.9206 0.9206 0.6849 0.6849 0.4345 0.4345 0.3244 0.3495 0.3495
0.3723 0.3723 0.3229 0.2501 0.2501 0.1562 0.1562 0.1328 0.1140 0.1140
0.1143 0.1143 0.1092 0.0625 0.0558 0.0558 0.0700 0.0577 0.0577 0.0522
0.0522 0.0345 0.0345 0.0349 0.0291 0.0291 0.0415 0.0334 0.0120 0.0022
0.0021 0.0021 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8667.25495263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 584.02873649
PAW double counting = 85375638.65835211-85375535.58130167
entropy T*S EENTRO = -0.02084285
eigenvalues EBANDS = -343574.00640769
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340155.97640969 eV
energy without entropy = -340155.95556684 energy(sigma->0) = -340155.96946208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5840323E+06 (-0.8052333E+06)
number of electron 162.4004884 magnetization
augmentation part -0.8164823 magnetization
Broyden mixing:
rms(total) = 0.68134E+03 rms(broyden)= 0.68134E+03
rms(prec ) = 0.68156E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2317
1.7815 0.9045 0.9045 0.6874 0.6874 0.4024 0.4024 0.3762 0.3762 0.3330
0.3641 0.3641 0.3395 0.2270 0.2270 0.1535 0.1535 0.1407 0.1220 0.1220
0.1142 0.1142 0.1092 0.0938 0.0719 0.0719 0.0687 0.0502 0.0502 0.0495
0.0495 0.0497 0.0347 0.0290 0.0290 0.0273 0.0273 0.0268 0.0268 0.0195
0.0057 0.0013 0.0040 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8664.07919620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 561.52871775
PAW double counting = 85481421.40535815-85481318.21765129
entropy T*S EENTRO = 0.00145242
eigenvalues EBANDS = -927587.15179506
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -924188.31310767 eV
energy without entropy = -924188.31456009 energy(sigma->0) = -924188.31359181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4251658E+06 (-0.2357600E+06)
number of electron 156.9081755 magnetization
augmentation part -0.5859386 magnetization
Broyden mixing:
rms(total) = 0.78550E+03 rms(broyden)= 0.78550E+03
rms(prec ) = 0.78569E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1809
2.1585 0.5751 0.4746 0.4746 0.4355 0.2958 0.2589 0.2589 0.1947 0.1947
0.1651 0.1651 0.1358 0.1358 0.1318 0.1266 0.1266 0.1020 0.1020 0.0863
0.0824 0.0824 0.0483 0.0498 0.0498 0.0482 0.0482 0.0330 0.0330 0.0274
0.0274 0.0261 0.0261 0.0129 0.0129 0.0148 0.0043 0.0029 0.0012 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8665.03584444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 552.14060898
PAW double counting = 85379751.97218034-85379648.06493939
entropy T*S EENTRO = -0.01410470
eigenvalues EBANDS = -502411.73393269
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499022.53602535 eV
energy without entropy = -499022.52192065 energy(sigma->0) = -499022.53132378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2233057E+06 (-0.1582636E+06)
number of electron 148.6456686 magnetization
augmentation part -0.4799821 magnetization
Broyden mixing:
rms(total) = 0.10037E+04 rms(broyden)= 0.10037E+04
rms(prec ) = 0.10038E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1829
2.1030 0.7821 0.4643 0.4643 0.3650 0.3079 0.3169 0.3169 0.2084 0.2084
0.1647 0.1647 0.1297 0.1534 0.1317 0.1063 0.1063 0.1146 0.1146 0.0898
0.0898 0.0697 0.0697 0.0551 0.0551 0.0485 0.0461 0.0336 0.0336 0.0273
0.0273 0.0264 0.0264 0.0187 0.0187 0.0130 0.0130 0.0055 0.0012 0.0034
0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8675.43762495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 545.77318101
PAW double counting = 82251735.49740955-82251618.44508654
entropy T*S EENTRO = -0.01410472
eigenvalues EBANDS = -279102.40901739
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -275716.83523648 eV
energy without entropy = -275716.82113175 energy(sigma->0) = -275716.83053490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2037758E+06 (-0.2082746E+06)
number of electron 147.1190135 magnetization
augmentation part 0.2321201 magnetization
Broyden mixing:
rms(total) = 0.94812E+03 rms(broyden)= 0.94812E+03
rms(prec ) = 0.94824E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1809
2.0088 0.7607 0.4558 0.4558 0.4363 0.3278 0.3070 0.3070 0.2057 0.2057
0.1550 0.1743 0.1743 0.1548 0.1263 0.1223 0.1223 0.1042 0.1042 0.0955
0.0955 0.0719 0.0719 0.0559 0.0559 0.0535 0.0535 0.0433 0.0440 0.0440
0.0308 0.0294 0.0294 0.0262 0.0262 0.0169 0.0169 0.0144 0.0035 0.0028
0.0010 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8722.88246271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 536.14821633
PAW double counting = 82990065.72298397-82989950.57204004
entropy T*S EENTRO = -0.00193331
eigenvalues EBANDS = -482819.25161401
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479492.63684319 eV
energy without entropy = -479492.63490989 energy(sigma->0) = -479492.63619876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7370327E+06 (-0.1038705E+07)
number of electron 153.0820664 magnetization
augmentation part 0.6716994 magnetization
Broyden mixing:
rms(total) = 0.98585E+03 rms(broyden)= 0.98585E+03
rms(prec ) = 0.98597E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1794
1.9975 0.7773 0.4398 0.4398 0.4369 0.3274 0.3125 0.3125 0.1551 0.1881
0.1881 0.1433 0.1433 0.1605 0.1605 0.1659 0.1253 0.1253 0.1295 0.1186
0.1186 0.0805 0.0805 0.0545 0.0545 0.0451 0.0525 0.0525 0.0395 0.0395
0.0354 0.0354 0.0365 0.0365 0.0254 0.0254 0.0158 0.0155 0.0057 0.0064
0.0064 0.0030 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8768.92287702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 536.06465597
PAW double counting = 83013336.74569619-83013223.78962679
entropy T*S EENTRO = 0.00482748
eigenvalues EBANDS = -1219803.64980425
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1216525.34712187 eV
energy without entropy = -1216525.35194935 energy(sigma->0) = -1216525.34873103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7171097E+05 (-0.1198043E+07)
number of electron 158.9181788 magnetization
augmentation part -1.0325539 magnetization
Broyden mixing:
rms(total) = 0.90511E+03 rms(broyden)= 0.90511E+03
rms(prec ) = 0.90521E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1806
2.0506 0.7830 0.4405 0.4405 0.3298 0.3593 0.3365 0.3365 0.1979 0.1979
0.1581 0.1955 0.1955 0.1571 0.1571 0.1642 0.1122 0.1122 0.1258 0.1102
0.1102 0.0957 0.0957 0.0674 0.0674 0.0532 0.0532 0.0520 0.0520 0.0453
0.0453 0.0421 0.0421 0.0316 0.0316 0.0260 0.0260 0.0163 0.0096 0.0096
0.0067 0.0037 0.0007 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8690.01473185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 541.89378211
PAW double counting = 82928319.22024311-82928209.43060866
entropy T*S EENTRO = 0.00232489
eigenvalues EBANDS = -1291596.18635375
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1288236.31533759 eV
energy without entropy = -1288236.31766247 energy(sigma->0) = -1288236.31611255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5127405E+06 (-0.6617212E+06)
number of electron 150.1174383 magnetization
augmentation part -0.6582359 magnetization
Broyden mixing:
rms(total) = 0.87481E+03 rms(broyden)= 0.87481E+03
rms(prec ) = 0.87493E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1365
1.7996 0.3022 0.2552 0.2552 0.2735 0.2735 0.2525 0.2525 0.1388 0.1353
0.1353 0.1315 0.1247 0.1247 0.0975 0.0975 0.0753 0.0660 0.0660 0.0530
0.0530 0.0532 0.0532 0.0522 0.0488 0.0437 0.0391 0.0391 0.0293 0.0293
0.0217 0.0217 0.0221 0.0221 0.0075 0.0049 0.0027 0.0027 0.0029 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8603.97176501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 545.78543125
PAW double counting = 82838507.16330098-82838396.25206010
entropy T*S EENTRO = -0.01410174
eigenvalues EBANDS = -778946.75766779
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -775495.84685585 eV
energy without entropy = -775495.83275411 energy(sigma->0) = -775495.84215527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2008859E+06 (-0.4233644E+06)
number of electron 145.6456624 magnetization
augmentation part -0.0642743 magnetization
Broyden mixing:
rms(total) = 0.92223E+03 rms(broyden)= 0.92223E+03
rms(prec ) = 0.92235E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1359
1.8058 0.2547 0.2547 0.2584 0.2584 0.2630 0.2630 0.2299 0.1691 0.1558
0.1558 0.1247 0.1076 0.1076 0.0985 0.0985 0.1036 0.1036 0.0751 0.0751
0.0623 0.0623 0.0456 0.0456 0.0486 0.0432 0.0432 0.0366 0.0320 0.0320
0.0248 0.0248 0.0221 0.0221 0.0262 0.0219 0.0055 0.0012 0.0036 0.0036
0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8600.40572454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 537.94575310
PAW double counting = 85359338.72189459-85359228.82413447
entropy T*S EENTRO = 0.00438850
eigenvalues EBANDS = -578055.61240812
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -574609.97022437 eV
energy without entropy = -574609.97461287 energy(sigma->0) = -574609.97168720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1957559E+07 (-0.1659105E+07)
number of electron 146.5856394 magnetization
augmentation part 0.6590507 magnetization
Broyden mixing:
rms(total) = 0.85361E+03 rms(broyden)= 0.85361E+03
rms(prec ) = 0.85375E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1349
1.8140 0.2624 0.2624 0.2686 0.2686 0.2473 0.2473 0.2226 0.1530 0.1530
0.1557 0.1557 0.1297 0.1185 0.1185 0.1045 0.1045 0.0966 0.0966 0.0666
0.0666 0.0573 0.0430 0.0430 0.0436 0.0436 0.0407 0.0404 0.0404 0.0290
0.0351 0.0351 0.0236 0.0236 0.0238 0.0175 0.0029 0.0016 0.0009 0.0030
0.0030 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8599.75812440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 531.85238380
PAW double counting = 85338960.79811990-85338850.93731776
entropy T*S EENTRO = 0.00759665
eigenvalues EBANDS = -2535609.11280891
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2532168.95014416 eV
energy without entropy = -2532168.95774081 energy(sigma->0) = -2532168.95267638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1167594E+07 (-0.3362842E+07)
number of electron 145.8870847 magnetization
augmentation part -0.3824348 magnetization
Broyden mixing:
rms(total) = 0.71574E+03 rms(broyden)= 0.71574E+03
rms(prec ) = 0.71588E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1351
1.7495 0.3162 0.2574 0.2574 0.2753 0.2753 0.2592 0.2592 0.1833 0.1870
0.1563 0.1563 0.1265 0.1103 0.1103 0.0991 0.0991 0.0763 0.0763 0.0775
0.0775 0.0634 0.0634 0.0574 0.0540 0.0540 0.0394 0.0394 0.0384 0.0329
0.0329 0.0290 0.0261 0.0261 0.0236 0.0138 0.0138 0.0034 0.0034 0.0054
0.0012 0.0021 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8579.50910227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 531.39190758
PAW double counting = 85143554.06124422-85143443.17307088
entropy T*S EENTRO = 0.00144949
eigenvalues EBANDS = -3703224.00561324
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3699763.03317853 eV
energy without entropy = -3699763.03462802 energy(sigma->0) = -3699763.03366169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7651907E+07 (-0.1118637E+08)
number of electron 157.4431861 magnetization
augmentation part -0.4259440 magnetization
Broyden mixing:
rms(total) = 0.67679E+03 rms(broyden)= 0.67679E+03
rms(prec ) = 0.67694E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1368
1.7525 0.3406 0.3063 0.2690 0.2690 0.2579 0.2579 0.2369 0.2540 0.1843
0.1594 0.1594 0.1284 0.1284 0.1247 0.1094 0.1094 0.0847 0.0847 0.0802
0.0802 0.0649 0.0649 0.0501 0.0501 0.0458 0.0458 0.0422 0.0422 0.0339
0.0302 0.0302 0.0272 0.0239 0.0239 0.0230 0.0137 0.0083 0.0068 0.0068
0.0030 0.0013 0.0023 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8526.54717424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 524.51497374
PAW double counting = 83951325.69996741-83951211.77691373
entropy T*S EENTRO = 0.00630739
eigenvalues EBANDS = -11355180.61617526
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11351670.51900813 eV
energy without entropy =-11351670.52531553 energy(sigma->0) =-11351670.52111060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1050706E+08 (-0.4334264E+06)
number of electron 160.8073797 magnetization
augmentation part -1.1340515 magnetization
Broyden mixing:
rms(total) = 0.94021E+03 rms(broyden)= 0.94021E+03
rms(prec ) = 0.94035E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1143
1.4520 0.3716 0.3006 0.2300 0.2375 0.1905 0.1905 0.1365 0.1365 0.1089
0.1089 0.1072 0.1072 0.0880 0.0880 0.0731 0.0631 0.0631 0.0570 0.0518
0.0518 0.0393 0.0378 0.0378 0.0340 0.0340 0.0275 0.0275 0.0218 0.0218
0.0194 0.0194 0.0119 0.0087 0.0040 0.0040 0.0047 0.0015 0.0006 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8541.02848493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 541.94080342
PAW double counting = 83915848.58558571-83915735.01032436
entropy T*S EENTRO = -0.01068902
eigenvalues EBANDS = -848122.83467305
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844610.15777566 eV
energy without entropy = -844610.14708664 energy(sigma->0) = -844610.15421265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4021438E+07 (-0.4790508E+07)
number of electron 160.0250180 magnetization
augmentation part -4.7167400 magnetization
Broyden mixing:
rms(total) = 0.73519E+03 rms(broyden)= 0.73519E+03
rms(prec ) = 0.73529E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1176
1.4438 0.3891 0.3053 0.2566 0.2272 0.1999 0.1999 0.1724 0.1347 0.1347
0.1263 0.1263 0.1077 0.1077 0.0875 0.0875 0.0788 0.0567 0.0567 0.0537
0.0537 0.0495 0.0495 0.0353 0.0353 0.0314 0.0314 0.0298 0.0298 0.0239
0.0239 0.0218 0.0150 0.0150 0.0089 0.0045 0.0045 0.0010 0.0010 0.0014
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7814.68859299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 499.66428181
PAW double counting = 78126091.85297030-78125969.95323771
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -4870253.55633682
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4866048.49501358 eV
energy without entropy = -4866048.48090885 energy(sigma->0) = -4866048.49031200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4400955E+07 (-0.4401454E+06)
number of electron 150.1385142 magnetization
augmentation part -4.2618716 magnetization
Broyden mixing:
rms(total) = 0.75514E+03 rms(broyden)= 0.75514E+03
rms(prec ) = 0.75524E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1244
1.5405 0.3793 0.2629 0.2629 0.2582 0.2582 0.2290 0.2290 0.2105 0.1173
0.1173 0.1233 0.1233 0.1042 0.1042 0.0886 0.0886 0.0698 0.0698 0.0673
0.0571 0.0571 0.0495 0.0495 0.0344 0.0344 0.0330 0.0330 0.0298 0.0298
0.0233 0.0194 0.0194 0.0140 0.0140 0.0091 0.0031 0.0009 0.0009 0.0015
0.0036 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8000.59999975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 507.63596535
PAW double counting = 77187521.34867263-77187385.12178716
entropy T*S EENTRO = -0.01301883
eigenvalues EBANDS = -469134.94024988
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465093.49041108 eV
energy without entropy = -465093.47739225 energy(sigma->0) = -465093.48607147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4447602E+07 (-0.4412275E+07)
number of electron 152.2584785 magnetization
augmentation part -3.1439296 magnetization
Broyden mixing:
rms(total) = 0.58642E+03 rms(broyden)= 0.58642E+03
rms(prec ) = 0.58653E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1427
1.6632 0.5264 0.5264 0.2986 0.2986 0.2797 0.2606 0.2606 0.2170 0.2088
0.1276 0.1276 0.1200 0.1200 0.1088 0.1088 0.0900 0.0900 0.0768 0.0550
0.0550 0.0541 0.0541 0.0494 0.0494 0.0341 0.0341 0.0300 0.0300 0.0320
0.0320 0.0208 0.0208 0.0192 0.0162 0.0162 0.0085 0.0042 0.0042 0.0038
0.0010 0.0010 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8125.37029003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 497.63828130
PAW double counting = 77744491.10405862-77744344.06135011
entropy T*S EENTRO = -0.01410473
eigenvalues EBANDS = -4916612.53539093
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4912695.03878931 eV
energy without entropy = -4912695.02468457 energy(sigma->0) = -4912695.03408773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3251107E+06 (-0.5112058E+07)
number of electron 149.4913014 magnetization
augmentation part -4.9171444 magnetization
Broyden mixing:
rms(total) = 0.49436E+03 rms(broyden)= 0.49436E+03
rms(prec ) = 0.49452E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1530
1.6837 0.6493 0.6493 0.3134 0.3134 0.3064 0.2424 0.2424 0.2280 0.2386
0.2386 0.1440 0.1440 0.1199 0.1199 0.1064 0.1064 0.0911 0.0911 0.0768
0.0552 0.0552 0.0566 0.0538 0.0538 0.0419 0.0364 0.0364 0.0304 0.0304
0.0320 0.0320 0.0209 0.0184 0.0184 0.0157 0.0157 0.0086 0.0048 0.0048
0.0035 0.0010 0.0010 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8403.47238061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 512.43573186
PAW double counting = 79461374.36061719-79461213.40244712
entropy T*S EENTRO = 0.00289900
eigenvalues EBANDS = -5241473.83753299
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5237805.71310611 eV
energy without entropy = -5237805.71600511 energy(sigma->0) = -5237805.71407245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2154354E+07 (-0.6967004E+07)
number of electron 152.6494357 magnetization
augmentation part -4.3764685 magnetization
Broyden mixing:
rms(total) = 0.29110E+03 rms(broyden)= 0.29110E+03
rms(prec ) = 0.29137E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1490
1.5666 0.6061 0.6061 0.3510 0.3269 0.2612 0.2612 0.1664 0.1782 0.1552
0.1552 0.1297 0.1297 0.1277 0.1277 0.0669 0.0669 0.0728 0.0728 0.0714
0.0508 0.0508 0.0485 0.0415 0.0415 0.0356 0.0356 0.0255 0.0255 0.0154
0.0206 0.0206 0.0142 0.0142 0.0062 0.0062 0.0027 0.0014 0.0014 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8509.20171509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 515.64468205
PAW double counting = 79109270.49903584-79109099.44171619
entropy T*S EENTRO = -0.01859299
eigenvalues EBANDS = -7395735.01100032
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7392159.32930015 eV
energy without entropy = -7392159.31070716 energy(sigma->0) = -7392159.32310249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3664150E+07 (-0.3551393E+07)
number of electron 156.0534758 magnetization
augmentation part -6.8800558 magnetization
Broyden mixing:
rms(total) = 0.20812E+03 rms(broyden)= 0.20812E+03
rms(prec ) = 0.20847E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1598
1.5573 0.6242 0.6242 0.5173 0.3607 0.3607 0.2685 0.2685 0.1552 0.1619
0.1525 0.1525 0.1443 0.1443 0.1278 0.1278 0.0753 0.0753 0.0706 0.0706
0.0617 0.0617 0.0473 0.0473 0.0374 0.0374 0.0327 0.0327 0.0258 0.0258
0.0208 0.0208 0.0158 0.0135 0.0135 0.0050 0.0050 0.0040 0.0001 0.0014
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8324.52749901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 510.88484106
PAW double counting = 78412519.95385085-78412352.96490064
entropy T*S EENTRO = -0.00720133
eigenvalues EBANDS = -3731760.46543678
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3728008.92633929 eV
energy without entropy = -3728008.91913796 energy(sigma->0) = -3728008.92393884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4531557E+08 (-0.4887171E+08)
number of electron 160.2049438 magnetization
augmentation part -5.6031900 magnetization
Broyden mixing:
rms(total) = 0.14466E+03 rms(broyden)= 0.14465E+03
rms(prec ) = 0.14512E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1655
1.5643 0.6874 0.6874 0.5729 0.4173 0.4173 0.2649 0.2649 0.1686 0.1802
0.1802 0.1286 0.1286 0.1387 0.1387 0.1021 0.0964 0.0964 0.0783 0.0783
0.0664 0.0664 0.0614 0.0446 0.0446 0.0363 0.0363 0.0273 0.0273 0.0210
0.0222 0.0222 0.0185 0.0185 0.0155 0.0113 0.0113 0.0033 0.0017 0.0017
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8313.07081778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 515.23137737
PAW double counting = 78947859.18617544-78947689.42144820
entropy T*S EENTRO = 0.00148449
eigenvalues EBANDS = -49047348.47824682
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49043578.35146894 eV
energy without entropy =-49043578.35295343 energy(sigma->0) =-49043578.35196377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3622274E+08 (-0.1213864E+08)
number of electron 156.9486159 magnetization
augmentation part -4.3309388 magnetization
Broyden mixing:
rms(total) = 0.91651E+02 rms(broyden)= 0.91650E+02
rms(prec ) = 0.92427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1652
1.5386 0.7252 0.7252 0.5541 0.4134 0.4134 0.2796 0.2796 0.1976 0.1976
0.1575 0.1575 0.1147 0.1147 0.1228 0.1228 0.0898 0.0898 0.0826 0.0826
0.0763 0.0763 0.0592 0.0508 0.0508 0.0415 0.0415 0.0355 0.0355 0.0272
0.0272 0.0148 0.0225 0.0225 0.0177 0.0177 0.0127 0.0057 0.0057 0.0015
0.0015 0.0017 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8303.75841902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 520.97809315
PAW double counting = 78834171.96097334-78834001.98976023
entropy T*S EENTRO = 0.00512348
eigenvalues EBANDS = -12824621.96852537
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12820836.57250810 eV
energy without entropy =-12820836.57763158 energy(sigma->0) =-12820836.57421593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1824065E+07 (-0.9812775E+07)
number of electron 170.2106398 magnetization
augmentation part -4.1472461 magnetization
Broyden mixing:
rms(total) = 0.87124E+02 rms(broyden)= 0.87122E+02
rms(prec ) = 0.87983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1630
1.5199 0.7082 0.7082 0.5611 0.4143 0.4143 0.2786 0.2786 0.2026 0.2026
0.1517 0.1517 0.1702 0.1237 0.1237 0.1129 0.0890 0.0890 0.0885 0.0885
0.0682 0.0682 0.0594 0.0583 0.0478 0.0478 0.0471 0.0471 0.0325 0.0325
0.0274 0.0274 0.0249 0.0249 0.0181 0.0181 0.0142 0.0125 0.0054 0.0054
0.0022 0.0015 0.0015 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8309.41383242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 516.04171326
PAW double counting = 78841315.52752247-78841145.89364626
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -11000546.17555287
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10996771.72789398 eV
energy without entropy =-10996771.71378924 energy(sigma->0) =-10996771.72319240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4061446E+07 (-0.6377543E+07)
number of electron 177.4617171 magnetization
augmentation part -5.8197178 magnetization
Broyden mixing:
rms(total) = 0.10595E+03 rms(broyden)= 0.10595E+03
rms(prec ) = 0.10685E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1735
1.3427 0.8207 0.7110 0.7110 0.3890 0.3890 0.2747 0.2747 0.2053 0.2053
0.1543 0.1543 0.1263 0.1263 0.1324 0.1109 0.1109 0.0790 0.0663 0.0663
0.0612 0.0612 0.0427 0.0427 0.0335 0.0335 0.0271 0.0271 0.0264 0.0264
0.0282 0.0217 0.0217 0.0107 0.0115 0.0051 0.0033 0.0016 0.0016 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8248.71040265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 532.97129679
PAW double counting = 78671846.07826433-78671680.10372268
entropy T*S EENTRO = -0.01642931
eigenvalues EBANDS = -6939174.06618584
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6935325.64717280 eV
energy without entropy = -6935325.63074349 energy(sigma->0) = -6935325.64169636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1437155E+07 (-0.4726217E+07)
number of electron 169.2800501 magnetization
augmentation part -4.3610940 magnetization
Broyden mixing:
rms(total) = 0.11433E+03 rms(broyden)= 0.11433E+03
rms(prec ) = 0.11515E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1854
1.1241 1.1241 0.6984 0.6984 0.5674 0.3861 0.3861 0.2755 0.2663 0.2663
0.1592 0.1592 0.1540 0.1540 0.1315 0.1315 0.1116 0.1047 0.1047 0.0647
0.0647 0.0587 0.0587 0.0428 0.0428 0.0323 0.0323 0.0247 0.0247 0.0267
0.0267 0.0289 0.0168 0.0168 0.0160 0.0104 0.0044 0.0032 0.0016 0.0016
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8195.55742961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 545.70492251
PAW double counting = 77206975.21779336-77206803.80106388
entropy T*S EENTRO = 0.00307663
eigenvalues EBANDS = -5502090.69703827
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5498170.92973270 eV
energy without entropy = -5498170.93280933 energy(sigma->0) = -5498170.93075824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2009291E+07 (-0.6510282E+07)
number of electron 163.2441757 magnetization
augmentation part -2.4548437 magnetization
Broyden mixing:
rms(total) = 0.14089E+03 rms(broyden)= 0.14089E+03
rms(prec ) = 0.14155E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1954
1.4629 0.7225 0.7225 0.6167 0.6119 0.6119 0.4355 0.4355 0.2699 0.2699
0.2315 0.1643 0.1643 0.1464 0.1464 0.1262 0.1262 0.1042 0.0963 0.0963
0.0791 0.0791 0.0604 0.0604 0.0421 0.0421 0.0333 0.0333 0.0298 0.0298
0.0247 0.0247 0.0245 0.0245 0.0224 0.0110 0.0116 0.0051 0.0031 0.0016
0.0016 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8165.20821053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 528.45404318
PAW double counting = 75626361.25139867-75626187.12545016
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -7511397.66466549
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7507462.09142830 eV
energy without entropy = -7507462.09287777 energy(sigma->0) = -7507462.09191146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.9374171E+07 (-0.1587899E+08)
number of electron 171.8671350 magnetization
augmentation part -3.1513353 magnetization
Broyden mixing:
rms(total) = 0.17941E+03 rms(broyden)= 0.17941E+03
rms(prec ) = 0.17999E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1993
1.4374 0.7505 0.7505 0.6012 0.5581 0.5581 0.4689 0.4689 0.2969 0.2969
0.2608 0.2608 0.1584 0.1584 0.1511 0.1686 0.1293 0.1293 0.1194 0.1194
0.1093 0.0661 0.0661 0.0592 0.0592 0.0456 0.0417 0.0417 0.0318 0.0318
0.0270 0.0270 0.0257 0.0257 0.0187 0.0127 0.0127 0.0109 0.0050 0.0036
0.0016 0.0016 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8216.41192831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 520.24793268
PAW double counting = 76008443.79644744-76008268.26847784
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -16885510.79274739
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16881633.22731737 eV
energy without entropy =-16881633.22876684 energy(sigma->0) =-16881633.22780053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1302577E+08 (-0.2259353E+07)
number of electron 170.7185309 magnetization
augmentation part -3.1460284 magnetization
Broyden mixing:
rms(total) = 0.17658E+03 rms(broyden)= 0.17658E+03
rms(prec ) = 0.17716E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2067
1.4179 0.8072 0.8072 0.6498 0.6109 0.6109 0.4401 0.4401 0.3105 0.3105
0.3056 0.3056 0.2119 0.1670 0.1670 0.1648 0.1648 0.1452 0.1433 0.1433
0.0944 0.0944 0.0595 0.0595 0.0518 0.0518 0.0441 0.0441 0.0328 0.0292
0.0292 0.0304 0.0304 0.0263 0.0263 0.0109 0.0181 0.0126 0.0126 0.0049
0.0029 0.0016 0.0016 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8181.93929754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 534.80772764
PAW double counting = 75827684.09258232-75827508.66217813
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -3859794.54342863
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3855868.04313831 eV
energy without entropy = -3855868.04458779 energy(sigma->0) = -3855868.04362147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8845853E+06 (-0.2263466E+07)
number of electron 174.8826892 magnetization
augmentation part -3.0846540 magnetization
Broyden mixing:
rms(total) = 0.18249E+03 rms(broyden)= 0.18249E+03
rms(prec ) = 0.18313E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2109
1.4435 0.7401 0.7401 0.6146 0.6146 0.5542 0.4413 0.4413 0.2586 0.2586
0.2272 0.2272 0.2055 0.2055 0.2135 0.1785 0.1785 0.1317 0.1317 0.0956
0.0706 0.0706 0.0498 0.0498 0.0387 0.0387 0.0333 0.0333 0.0320 0.0320
0.0246 0.0180 0.0180 0.0051 0.0051 0.0057 0.0057 0.0039 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8177.70215622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 533.16627202
PAW double counting = 75762260.54394403-75762086.08248281
entropy T*S EENTRO = 0.00381385
eigenvalues EBANDS = -4744381.43384994
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4740453.30445251 eV
energy without entropy = -4740453.30826636 energy(sigma->0) = -4740453.30572379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3176749E+07 (-0.4895158E+07)
number of electron 178.2670952 magnetization
augmentation part -3.2989418 magnetization
Broyden mixing:
rms(total) = 0.18860E+03 rms(broyden)= 0.18860E+03
rms(prec ) = 0.18919E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2255
1.5347 0.7959 0.7959 0.6830 0.6830 0.5323 0.4359 0.4359 0.4540 0.2695
0.2695 0.2497 0.2497 0.1979 0.1979 0.2135 0.1668 0.1668 0.1312 0.1312
0.1042 0.0780 0.0780 0.0479 0.0479 0.0393 0.0393 0.0323 0.0323 0.0317
0.0317 0.0245 0.0179 0.0179 0.0058 0.0058 0.0050 0.0050 0.0039 0.0006
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8132.59862049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 533.32678424
PAW double counting = 74873959.69312274-74873793.39204523
entropy T*S EENTRO = 0.00452401
eigenvalues EBANDS = -7921167.54296975
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7917202.30919791 eV
energy without entropy = -7917202.31372192 energy(sigma->0) = -7917202.31070591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.4710434E+07 (-0.9318865E+07)
number of electron 182.1152371 magnetization
augmentation part -1.0471138 magnetization
Broyden mixing:
rms(total) = 0.19557E+03 rms(broyden)= 0.19557E+03
rms(prec ) = 0.19615E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2366
1.6195 0.8487 0.8487 0.7345 0.7345 0.5154 0.4807 0.4807 0.4044 0.4044
0.3479 0.2654 0.2654 0.2065 0.2065 0.2193 0.1682 0.1682 0.1197 0.1197
0.1092 0.1065 0.0881 0.0881 0.0481 0.0481 0.0426 0.0426 0.0315 0.0315
0.0267 0.0267 0.0244 0.0195 0.0195 0.0049 0.0049 0.0056 0.0056 0.0034
0.0006 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8146.14604478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 544.23348671
PAW double counting = 74236206.29723969-74236037.64276853
entropy T*S EENTRO = 0.00752988
eigenvalues EBANDS = -12631601.50737612
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12627636.55792659 eV
energy without entropy =-12627636.56545647 energy(sigma->0) =-12627636.56043655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.5067474E+07 (-0.4463153E+07)
number of electron 190.3542716 magnetization
augmentation part -0.2116359 magnetization
Broyden mixing:
rms(total) = 0.19446E+03 rms(broyden)= 0.19446E+03
rms(prec ) = 0.19524E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
1.6098 0.8503 0.8503 0.7068 0.7068 0.5989 0.5989 0.4036 0.4036 0.3915
0.3915 0.2311 0.2311 0.1985 0.1985 0.2327 0.2012 0.2012 0.1295 0.1122
0.1122 0.0822 0.0822 0.0762 0.0762 0.0532 0.0532 0.0378 0.0378 0.0360
0.0339 0.0266 0.0254 0.0219 0.0180 0.0180 0.0058 0.0064 0.0064 0.0040
0.0040 0.0006 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8143.50318330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 552.44715057
PAW double counting = 74174777.51713496-74174608.87880306
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7564138.08907813
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7560162.30677239 eV
energy without entropy = -7560162.30677239 energy(sigma->0) = -7560162.30677239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1095374E+08 (-0.6037452E+07)
number of electron 190.9291142 magnetization
augmentation part 1.4281264 magnetization
Broyden mixing:
rms(total) = 0.19691E+03 rms(broyden)= 0.19691E+03
rms(prec ) = 0.19766E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2403
1.5987 0.8372 0.8372 0.7007 0.7007 0.6239 0.6239 0.5245 0.3918 0.3918
0.3271 0.3271 0.2860 0.2860 0.3184 0.2323 0.2081 0.2081 0.1532 0.1026
0.1026 0.1005 0.1005 0.0761 0.0594 0.0594 0.0592 0.0592 0.0356 0.0349
0.0349 0.0276 0.0322 0.0285 0.0201 0.0178 0.0178 0.0068 0.0068 0.0050
0.0050 0.0052 0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8203.62721743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 573.12397154
PAW double counting = 74528207.87143497-74528040.56227560
entropy T*S EENTRO = 0.00459407
eigenvalues EBANDS = -18517840.05894354
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18513905.04842943 eV
energy without entropy =-18513905.05302351 energy(sigma->0) =-18513905.04996079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.7915088E+07 (-0.2772417E+07)
number of electron 187.3629987 magnetization
augmentation part 2.8221583 magnetization
Broyden mixing:
rms(total) = 0.19033E+03 rms(broyden)= 0.19033E+03
rms(prec ) = 0.19107E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2621
2.1344 0.8419 0.8419 0.6860 0.6860 0.6907 0.4826 0.4826 0.2424 0.2424
0.3150 0.3150 0.2967 0.2967 0.2523 0.2523 0.2100 0.2100 0.1675 0.1695
0.1062 0.1062 0.0834 0.0834 0.0518 0.0518 0.0321 0.0321 0.0237 0.0237
0.0208 0.0090 0.0090 0.0076 0.0076 0.0004 0.0000 0.0057 0.0057 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8182.81757516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 573.77089635
PAW double counting = 74703546.18510884-74703379.65586317
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -10602773.04033844
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10598817.35776501 eV
energy without entropy =-10598817.35776501 energy(sigma->0) =-10598817.35776501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4657519E+07 (-0.2436406E+07)
number of electron 186.6780176 magnetization
augmentation part 3.1579804 magnetization
Broyden mixing:
rms(total) = 0.20817E+03 rms(broyden)= 0.20817E+03
rms(prec ) = 0.20874E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2808
2.3163 0.8080 0.8080 0.7474 0.7009 0.7009 0.6053 0.6053 0.5651 0.3532
0.2488 0.2488 0.2960 0.2960 0.2614 0.2614 0.2784 0.2083 0.2083 0.1594
0.1695 0.1033 0.1033 0.0847 0.0847 0.0528 0.0528 0.0296 0.0296 0.0258
0.0258 0.0208 0.0089 0.0089 0.0081 0.0081 0.0004 0.0000 0.0058 0.0057
0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8746.97939083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 597.11180174
PAW double counting = 78759136.95250070-78758944.24356081
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -5944739.71016076
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5941298.68290814 eV
energy without entropy = -5941298.66880340 energy(sigma->0) = -5941298.67820656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1950525E+08 (-0.3301013E+07)
number of electron 193.5153915 magnetization
augmentation part 4.8789681 magnetization
Broyden mixing:
rms(total) = 0.20978E+03 rms(broyden)= 0.20978E+03
rms(prec ) = 0.21034E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2946
2.2156 1.1011 0.8694 0.8694 0.7390 0.7390 0.6453 0.6453 0.4347 0.3880
0.3880 0.2498 0.2498 0.3067 0.3067 0.2931 0.2506 0.2506 0.2102 0.2102
0.1593 0.1745 0.1052 0.1052 0.0883 0.0883 0.0532 0.0532 0.0296 0.0296
0.0250 0.0250 0.0210 0.0091 0.0091 0.0083 0.0083 0.0004 0.0000 0.0058
0.0057 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8656.74258106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 590.82427318
PAW double counting = 79160550.81148727-79160362.98178160
entropy T*S EENTRO = 0.00145133
eigenvalues EBANDS = -25450064.61964393
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25446544.50678824 eV
energy without entropy =-25446544.50823957 energy(sigma->0) =-25446544.50727202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6651728E+07 (-0.3172117E+07)
number of electron 192.1912278 magnetization
augmentation part 4.4540636 magnetization
Broyden mixing:
rms(total) = 0.21523E+03 rms(broyden)= 0.21523E+03
rms(prec ) = 0.21588E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
2.2491 1.1716 1.1716 0.8144 0.7179 0.7179 0.7277 0.7277 0.5636 0.5114
0.5114 0.2612 0.2612 0.3017 0.3017 0.2888 0.2888 0.2541 0.2541 0.2086
0.2086 0.1751 0.1751 0.0924 0.0924 0.0848 0.0848 0.0496 0.0496 0.0292
0.0292 0.0254 0.0254 0.0209 0.0103 0.0103 0.0095 0.0095 0.0005 0.0007
0.0054 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8416.11608411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 595.64617025
PAW double counting = 77856261.95074651-77856085.48938212
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = -18798571.18899414
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18794816.99463810 eV
energy without entropy =-18794816.99753706 energy(sigma->0) =-18794816.99560442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.3279719E+07 (-0.6793370E+07)
number of electron 199.3460550 magnetization
augmentation part 4.7991597 magnetization
Broyden mixing:
rms(total) = 0.21377E+03 rms(broyden)= 0.21377E+03
rms(prec ) = 0.21465E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3251
2.2009 1.1026 1.0992 1.0992 0.9389 0.9389 0.6461 0.6461 0.5847 0.5847
0.4850 0.2695 0.2695 0.3455 0.3455 0.2966 0.2966 0.2504 0.2504 0.2916
0.1889 0.1889 0.1813 0.1300 0.1094 0.1094 0.0882 0.0882 0.0477 0.0477
0.0303 0.0303 0.0250 0.0250 0.0222 0.0090 0.0090 0.0073 0.0073 0.0067
0.0005 0.0004 0.0053 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8297.16278052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 590.56542208
PAW double counting = 78483548.24796300-78483381.99903841
entropy T*S EENTRO = -0.01319530
eigenvalues EBANDS = -15518956.22957287
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15515098.39119546 eV
energy without entropy =-15515098.37800017 energy(sigma->0) =-15515098.38679703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.2617095E+07 (-0.5854069E+07)
number of electron 197.7720980 magnetization
augmentation part 4.9806666 magnetization
Broyden mixing:
rms(total) = 0.22998E+03 rms(broyden)= 0.22998E+03
rms(prec ) = 0.23097E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3205
2.0836 1.1749 1.1749 0.7953 0.7953 0.6145 0.6145 0.5831 0.5831 0.5399
0.4616 0.2345 0.2345 0.3101 0.3101 0.2726 0.2726 0.2341 0.2341 0.1288
0.1740 0.1740 0.1565 0.1565 0.0759 0.0759 0.0739 0.0739 0.0527 0.0421
0.0326 0.0225 0.0200 0.0157 0.0062 0.0062 0.0068 0.0020 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -8224.83119896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 604.82308694
PAW double counting = 78535097.79803039-78534931.85376155
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -12901947.74003598
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12898003.60242313 eV
energy without entropy =-12898003.60387260 energy(sigma->0) =-12898003.60290629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.2273348E+07 (-0.3992952E+07)
number of electron 199.3990887 magnetization
augmentation part 7.3346444 magnetization
Broyden mixing:
rms(total) = 0.23701E+03 rms(broyden)= 0.23700E+03
rms(prec ) = 0.23795E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3354
1.9528 1.6315 0.8838 0.8838 0.8323 0.8323 0.5959 0.5959 0.5953 0.5953
0.5357 0.4477 0.2340 0.2340 0.3255 0.3255 0.2583 0.2583 0.1283 0.2239
0.2239 0.1647 0.1647 0.1686 0.1686 0.0708 0.0708 0.0730 0.0730 0.0519
0.0371 0.0326 0.0205 0.0205 0.0148 0.0073 0.0073 0.0068 0.0019 0.0012
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7600.15952698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 575.28051329
PAW double counting = 78213516.03779994-78213352.19513401
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -15175888.29266883
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15171351.12756055 eV
energy without entropy =-15171351.12901003 energy(sigma->0) =-15171351.12804371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1509179E+08 (-0.1144427E+08)
number of electron 201.2819150 magnetization
augmentation part 9.7060018 magnetization
Broyden mixing:
rms(total) = 0.22816E+03 rms(broyden)= 0.22816E+03
rms(prec ) = 0.22914E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3475
1.8128 1.8128 1.0234 1.0234 0.9199 0.6184 0.6184 0.6237 0.6237 0.5516
0.5516 0.5076 0.5076 0.2519 0.2519 0.3292 0.3292 0.2408 0.2408 0.2385
0.2224 0.1283 0.1644 0.1644 0.1711 0.1711 0.0734 0.0734 0.0729 0.0729
0.0522 0.0410 0.0315 0.0202 0.0202 0.0148 0.0072 0.0063 0.0063 0.0019
0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7254.10420420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 564.01824078
PAW double counting = 75627109.36803396-75626950.76090747
entropy T*S EENTRO = 0.00502817
eigenvalues EBANDS = -30268004.56864123
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30263137.84244343 eV
energy without entropy =-30263137.84747160 energy(sigma->0) =-30263137.84411948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.3178267E+07 (-0.4092666E+07)
number of electron 199.6904859 magnetization
augmentation part 9.9965228 magnetization
Broyden mixing:
rms(total) = 0.22038E+03 rms(broyden)= 0.22038E+03
rms(prec ) = 0.22143E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3531
1.7885 1.7885 1.1427 1.1427 0.9209 0.6266 0.6266 0.5865 0.5865 0.5170
0.5170 0.5320 0.5320 0.4225 0.4225 0.2490 0.2490 0.3030 0.2745 0.2745
0.1348 0.1999 0.1999 0.1798 0.1639 0.1639 0.1105 0.1105 0.0744 0.0744
0.0672 0.0514 0.0407 0.0340 0.0208 0.0208 0.0151 0.0052 0.0052 0.0052
0.0020 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7166.56856609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 563.63488208
PAW double counting = 74376127.47741249-74375969.78236552
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = -33446357.43711069
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33441404.47284221 eV
energy without entropy =-33441404.47574116 energy(sigma->0) =-33441404.47380852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1038798E+08 (-0.8114067E+07)
number of electron 202.8404432 magnetization
augmentation part 9.6266162 magnetization
Broyden mixing:
rms(total) = 0.22120E+03 rms(broyden)= 0.22120E+03
rms(prec ) = 0.22246E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3539
1.7991 1.7991 1.1396 1.1396 0.9098 0.6258 0.6258 0.6179 0.6179 0.5078
0.5078 0.5086 0.5086 0.4069 0.4069 0.3401 0.3401 0.1625 0.3034 0.2147
0.2147 0.2237 0.2237 0.2163 0.2163 0.1995 0.1556 0.1556 0.0742 0.0742
0.0703 0.0703 0.0501 0.0337 0.0276 0.0207 0.0207 0.0116 0.0092 0.0092
0.0060 0.0019 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7192.23149644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 558.89505005
PAW double counting = 73050051.43397477-73049892.12462693
entropy T*S EENTRO = -0.01353987
eigenvalues EBANDS = -43834311.33664377
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43829387.17727562 eV
energy without entropy =-43829387.16373575 energy(sigma->0) =-43829387.17276233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1112836E+08 (-0.4312360E+07)
number of electron 201.1326546 magnetization
augmentation part 11.2254657 magnetization
Broyden mixing:
rms(total) = 0.21070E+03 rms(broyden)= 0.21070E+03
rms(prec ) = 0.21188E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3451
1.7617 1.7617 1.0557 1.0557 0.9306 0.6765 0.6765 0.5304 0.5304 0.4744
0.4744 0.3546 0.3546 0.3413 0.3413 0.3528 0.2305 0.2305 0.2360 0.2360
0.1840 0.1293 0.1293 0.1648 0.1380 0.0952 0.0952 0.0502 0.0402 0.0402
0.0359 0.0359 0.0230 0.0230 0.0045 0.0045 0.0026 0.0026 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7189.15467396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 566.78287085
PAW double counting = 72766317.37498139-72766157.68456993
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -32705958.05537926
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32701022.55086908 eV
energy without entropy =-32701022.53676434 energy(sigma->0) =-32701022.54616750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.3461091E+07 (-0.3190440E+07)
number of electron 201.9327914 magnetization
augmentation part 11.9475393 magnetization
Broyden mixing:
rms(total) = 0.20795E+03 rms(broyden)= 0.20795E+03
rms(prec ) = 0.20920E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3506
1.7544 1.7544 1.0926 1.0926 0.9412 0.6653 0.6653 0.5894 0.5471 0.5471
0.4722 0.4722 0.3306 0.3306 0.3566 0.3258 0.3258 0.2326 0.2326 0.2344
0.2344 0.1020 0.1020 0.1876 0.1244 0.1244 0.1429 0.1429 0.0480 0.0408
0.0408 0.0394 0.0267 0.0267 0.0177 0.0033 0.0033 0.0023 0.0023 0.0015
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7034.38992147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 552.70355868
PAW double counting = 71696733.13453887-71696576.77684534
entropy T*S EENTRO = -0.01383215
eigenvalues EBANDS = -29245004.12610906
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29239931.26860391 eV
energy without entropy =-29239931.25477176 energy(sigma->0) =-29239931.26399319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.1726156E+08 (-0.1577960E+07)
number of electron 200.9380366 magnetization
augmentation part 12.3366456 magnetization
Broyden mixing:
rms(total) = 0.19907E+03 rms(broyden)= 0.19906E+03
rms(prec ) = 0.20024E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3649
1.7700 1.7700 1.0344 1.0344 0.9350 0.8901 0.8901 0.5908 0.5908 0.5141
0.5141 0.4638 0.4638 0.3493 0.3493 0.3664 0.3350 0.3350 0.2388 0.2388
0.2298 0.2298 0.1902 0.1027 0.1027 0.1217 0.1217 0.1553 0.1411 0.0542
0.0355 0.0355 0.0324 0.0324 0.0278 0.0278 0.0031 0.0031 0.0022 0.0022
0.0022 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7084.41220816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 555.68989471
PAW double counting = 70328773.41483836-70328612.81626295
entropy T*S EENTRO = 0.00291445
eigenvalues EBANDS = -11983396.67235476
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11978366.59317179 eV
energy without entropy =-11978366.59608624 energy(sigma->0) =-11978366.59414327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.5398471E+07 (-0.3395726E+07)
number of electron 199.4071573 magnetization
augmentation part 11.1123704 magnetization
Broyden mixing:
rms(total) = 0.19064E+03 rms(broyden)= 0.19064E+03
rms(prec ) = 0.19171E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3825
1.8012 1.8012 1.2128 1.2128 0.9450 0.9450 0.9241 0.5931 0.5931 0.5287
0.4576 0.4576 0.4676 0.4676 0.3904 0.3904 0.3575 0.3575 0.3915 0.2327
0.2327 0.2435 0.2435 0.1732 0.1689 0.1250 0.1250 0.0979 0.0979 0.1252
0.0529 0.0452 0.0452 0.0351 0.0351 0.0292 0.0292 0.0047 0.0031 0.0031
0.0004 0.0004 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7342.12572132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 560.04293316
PAW double counting = 68541652.28525575-68541489.69885287
entropy T*S EENTRO = -0.00885041
eigenvalues EBANDS = -17381616.35614859
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17376837.66137773 eV
energy without entropy =-17376837.65252732 energy(sigma->0) =-17376837.65842760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.8424111E+07 (-0.2413028E+07)
number of electron 201.5150815 magnetization
augmentation part 10.3199247 magnetization
Broyden mixing:
rms(total) = 0.16860E+03 rms(broyden)= 0.16860E+03
rms(prec ) = 0.16952E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3789
1.8083 1.8083 1.2398 1.2398 0.9609 0.9609 0.8936 0.6048 0.6048 0.5241
0.4958 0.4958 0.4458 0.4458 0.3972 0.3972 0.3463 0.3463 0.3597 0.2207
0.2207 0.2609 0.2609 0.1813 0.1616 0.1616 0.1180 0.1180 0.0872 0.0872
0.0898 0.0898 0.0447 0.0454 0.0454 0.0301 0.0301 0.0287 0.0059 0.0028
0.0028 0.0006 0.0006 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7559.13681760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 563.31347482
PAW double counting = 67958567.26715231-67958399.59537271
entropy T*S EENTRO = -0.00681773
eigenvalues EBANDS = -8957296.83501308
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8952726.79338742 eV
energy without entropy = -8952726.78656970 energy(sigma->0) = -8952726.79111485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.4498569E+07 (-0.4692999E+07)
number of electron 200.5720554 magnetization
augmentation part 9.7434035 magnetization
Broyden mixing:
rms(total) = 0.17816E+03 rms(broyden)= 0.17816E+03
rms(prec ) = 0.17895E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3575
1.7717 1.7717 1.1750 1.1750 0.7827 0.7827 0.6648 0.6648 0.4924 0.4924
0.4381 0.4381 0.3303 0.3303 0.2491 0.2491 0.2755 0.2755 0.2877 0.2538
0.1990 0.1990 0.1355 0.1355 0.1726 0.1726 0.0807 0.0807 0.0674 0.0408
0.0408 0.0196 0.0126 0.0126 0.0123 0.0056 0.0058 0.0048 0.0007 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7540.55052420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 568.82204949
PAW double counting = 67790093.28607464-67789925.02501518
entropy T*S EENTRO = -0.01427437
eigenvalues EBANDS = -13455890.70742537
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13451295.98910843 eV
energy without entropy =-13451295.97483406 energy(sigma->0) =-13451295.98435031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.2793229E+06 (-0.5714422E+07)
number of electron 201.6281890 magnetization
augmentation part 8.6003227 magnetization
Broyden mixing:
rms(total) = 0.18304E+03 rms(broyden)= 0.18304E+03
rms(prec ) = 0.18393E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
1.7380 1.7380 1.2594 1.2594 0.8158 0.8158 0.7871 0.6519 0.6519 0.4166
0.4166 0.4186 0.4186 0.3228 0.3228 0.2369 0.2369 0.3041 0.2782 0.2782
0.1402 0.1402 0.2292 0.1661 0.1661 0.1297 0.1297 0.0758 0.0758 0.0697
0.0508 0.0508 0.0210 0.0210 0.0084 0.0084 0.0057 0.0073 0.0044 0.0008
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7519.34363854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 566.58220877
PAW double counting = 69351388.60757406-69351221.54964133
entropy T*S EENTRO = 0.00777272
eigenvalues EBANDS = -13735231.37581534
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13730618.87153309 eV
energy without entropy =-13730618.87930582 energy(sigma->0) =-13730618.87412400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.6836513E+06 (-0.5293594E+07)
number of electron 201.3288808 magnetization
augmentation part 9.1045256 magnetization
Broyden mixing:
rms(total) = 0.17635E+03 rms(broyden)= 0.17635E+03
rms(prec ) = 0.17715E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3591
1.7444 1.7444 1.2469 1.2469 0.8158 0.8158 0.8162 0.6481 0.6481 0.4511
0.4511 0.3167 0.3167 0.4083 0.4083 0.3170 0.2904 0.2904 0.2238 0.2238
0.2275 0.2032 0.2032 0.1394 0.1372 0.1372 0.1196 0.0790 0.0790 0.0617
0.0617 0.0764 0.0764 0.0097 0.0097 0.0061 0.0086 0.0086 0.0077 0.0052
0.0006 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7589.99119588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 571.57364976
PAW double counting = 69315598.83621454-69315432.08847924
entropy T*S EENTRO = -0.00479691
eigenvalues EBANDS = -13051514.06495361
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13046967.53955476 eV
energy without entropy =-13046967.53475786 energy(sigma->0) =-13046967.53795579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.3036899E+07 (-0.7921452E+07)
number of electron 201.1704272 magnetization
augmentation part 6.7361541 magnetization
Broyden mixing:
rms(total) = 0.17877E+03 rms(broyden)= 0.17877E+03
rms(prec ) = 0.17977E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3634
1.8468 1.6933 1.2785 1.2785 0.8179 0.8179 0.8098 0.6604 0.6604 0.4754
0.4754 0.3208 0.3208 0.4533 0.4533 0.2454 0.2454 0.3139 0.3139 0.2860
0.2860 0.2135 0.2135 0.2222 0.1477 0.1365 0.1365 0.0872 0.0872 0.0645
0.0645 0.0638 0.0638 0.0143 0.0112 0.0112 0.0115 0.0063 0.0063 0.0057
0.0045 0.0007 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7589.19237225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 570.71062144
PAW double counting = 69304047.68255445-69303880.92996001
entropy T*S EENTRO = -0.02458996
eigenvalues EBANDS = -16088412.60495984
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16083866.15869961 eV
energy without entropy =-16083866.13410965 energy(sigma->0) =-16083866.15050295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.7874836E+07 (-0.1404491E+08)
number of electron 202.0923647 magnetization
augmentation part 8.0460579 magnetization
Broyden mixing:
rms(total) = 0.18014E+03 rms(broyden)= 0.18014E+03
rms(prec ) = 0.18118E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3562
1.8695 1.6967 1.2574 1.2574 0.8295 0.8295 0.8220 0.6348 0.6348 0.4842
0.4842 0.4525 0.4525 0.3275 0.3275 0.1912 0.3018 0.3018 0.2936 0.2936
0.2398 0.2398 0.1977 0.1977 0.2032 0.1406 0.1406 0.0846 0.0846 0.0784
0.0784 0.0630 0.0630 0.0293 0.0293 0.0114 0.0114 0.0105 0.0105 0.0083
0.0042 0.0042 0.0003 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7573.74019670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 570.08206359
PAW double counting = 69465054.13521042-69464891.09949794
entropy T*S EENTRO = -0.00852370
eigenvalues EBANDS = -23963260.13936669
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23958702.57030446 eV
energy without entropy =-23958702.56178075 energy(sigma->0) =-23958702.56746322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.8918422E+07 (-0.1188399E+08)
number of electron 202.5078172 magnetization
augmentation part 7.4629986 magnetization
Broyden mixing:
rms(total) = 0.19621E+03 rms(broyden)= 0.19621E+03
rms(prec ) = 0.19733E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3267
1.9792 1.3770 0.9359 0.9359 0.8046 0.8046 0.6438 0.5809 0.5354 0.5354
0.4147 0.2997 0.2997 0.3134 0.3134 0.2121 0.2729 0.2298 0.2298 0.1409
0.1488 0.1488 0.1196 0.1196 0.1278 0.1278 0.0729 0.0729 0.0450 0.0494
0.0494 0.0358 0.0358 0.0139 0.0135 0.0135 0.0071 0.0014 0.0035 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -1117.43692652
-Hartree energ DENC = -7532.73730931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 571.34806667
PAW double counting = 69698077.05595046-69697915.35075326
entropy T*S EENTRO = 0.00909661
eigenvalues EBANDS = -15044878.96120543
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15040280.43614769 eV
energy without entropy =-15040280.44524430 energy(sigma->0) =-15040280.43917990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
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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 = 15 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------