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 19:52:26
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 0.302 0.851 0.202- 34 1.89
2 0.382 0.424 0.134- 29 1.38 32 2.01 28 2.04 4 2.11 8 2.29 11 2.49
3 0.725 0.985 0.856- 23 1.64
4 0.172 0.359 0.161- 29 0.97 19 1.43 8 1.71 31 2.05 28 2.06 2 2.11 5 2.60
5 0.144 0.471 0.550- 31 1.39 12 1.90 17 1.99 29 2.09 4 2.60
6 0.017 0.987 0.423- 35 1.95 16 2.13 27 2.18
7 0.814 0.148 0.377- 20 1.31 25 1.44 27 1.80
8 0.266 0.335 0.812- 28 1.47 4 1.71 31 1.77 29 1.99 19 2.09 2 2.29
9 0.443 0.101 0.652- 15 1.68
10 0.352 0.674 0.870- 18 0.33 21 1.45 33 1.83
11 0.611 0.338 0.215- 26 1.49 32 2.17 2 2.49
12 0.940 0.474 0.753- 17 0.76 5 1.90 31 2.19
13 0.871 0.688 0.429- 22 1.39
14 0.375 0.231 0.602-
15 0.314 0.109 0.343- 9 1.68
16 0.167 0.921 0.722- 6 2.13
17 0.965 0.513 0.808- 12 0.76 5 1.99
18 0.331 0.676 0.803- 10 0.33 21 1.74
19 0.153 0.301 0.391- 4 1.43 8 2.09
20 0.723 0.202 0.276- 25 0.84 7 1.31 26 1.69
21 0.502 0.692 0.027- 33 1.17 10 1.45 18 1.74
22 0.889 0.681 0.759- 13 1.39
23 0.835 0.049 0.032- 3 1.64
24 0.539 0.573 0.176-
25 0.687 0.199 0.463- 20 0.84 7 1.44
26 0.642 0.268 0.035- 11 1.49 20 1.69
27 0.003 0.106 0.487- 35 0.68 7 1.80 6 2.18
28 0.347 0.352 0.508- 8 1.47 2 2.04 4 2.06
29 0.221 0.408 0.160- 4 0.97 2 1.38 8 1.99 5 2.09
30 0.092 0.183 0.899-
31 0.130 0.396 0.617- 5 1.39 8 1.77 4 2.05 12 2.19
32 0.600 0.439 0.936- 2 2.01 11 2.17
33 0.565 0.687 0.779- 21 1.17 10 1.83
34 0.205 0.787 0.503- 1 1.89
35 0.054 0.087 0.583- 27 0.68 6 1.95
36 0.632 0.902 0.200-
37 0.443 0.986 0.233-
38 0.329 0.974 0.462-
39 0.722 0.717 0.412-
-----------------------------------------------------------------------------
| |
| 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)
0.301961720 0.851132750 0.201946540
0.382348090 0.423703110 0.133758420
0.725402840 0.985148030 0.855950060
0.172091420 0.359192810 0.160825720
0.144177760 0.470885380 0.550234330
0.017103600 0.986542250 0.422888480
0.814125850 0.148004960 0.376763800
0.266495190 0.335358370 0.812403420
0.442716960 0.101108380 0.651842140
0.352179770 0.674333060 0.870028970
0.611360960 0.337513460 0.215430300
0.940175520 0.473973110 0.753075720
0.871112660 0.688221620 0.428896770
0.375236630 0.231380230 0.601541090
0.314374990 0.109257680 0.343268120
0.166800000 0.920744660 0.722466070
0.964909070 0.512699350 0.808357050
0.330780590 0.676290050 0.802735510
0.153153430 0.301006620 0.391048610
0.723240710 0.202392770 0.275653990
0.502483880 0.691840060 0.027285890
0.889475190 0.681118160 0.758739590
0.834545700 0.049250610 0.032239730
0.539315180 0.573203220 0.176458860
0.687202700 0.198618180 0.462780640
0.641539420 0.267647480 0.035431290
0.002638980 0.106472010 0.487264630
0.346653260 0.352434810 0.507712390
0.220909960 0.407912780 0.159544320
0.092185390 0.183309200 0.898893140
0.129761850 0.395758770 0.617288230
0.600129610 0.438779950 0.936033520
0.565136540 0.686636970 0.778695120
0.205381470 0.786733490 0.503322980
0.054082650 0.086971410 0.582506330
0.631574420 0.901515960 0.199667670
0.442776900 0.986124080 0.233043620
0.328800200 0.973844890 0.461622600
0.722183950 0.717445530 0.412419980
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)
0.30196172 0.85113275 0.20194654
0.38234809 0.42370311 0.13375842
0.72540284 0.98514803 0.85595006
0.17209142 0.35919281 0.16082572
0.14417776 0.47088538 0.55023433
0.01710360 0.98654225 0.42288848
0.81412585 0.14800496 0.37676380
0.26649519 0.33535837 0.81240342
0.44271696 0.10110838 0.65184214
0.35217977 0.67433306 0.87002897
0.61136096 0.33751346 0.21543030
0.94017552 0.47397311 0.75307572
0.87111266 0.68822162 0.42889677
0.37523663 0.23138023 0.60154109
0.31437499 0.10925768 0.34326812
0.16680000 0.92074466 0.72246607
0.96490907 0.51269935 0.80835705
0.33078059 0.67629005 0.80273551
0.15315343 0.30100662 0.39104861
0.72324071 0.20239277 0.27565399
0.50248388 0.69184006 0.02728589
0.88947519 0.68111816 0.75873959
0.83454570 0.04925061 0.03223973
0.53931518 0.57320322 0.17645886
0.68720270 0.19861818 0.46278064
0.64153942 0.26764748 0.03543129
0.00263898 0.10647201 0.48726463
0.34665326 0.35243481 0.50771239
0.22090996 0.40791278 0.15954432
0.09218539 0.18330920 0.89889314
0.12976185 0.39575877 0.61728823
0.60012961 0.43877995 0.93603352
0.56513654 0.68663697 0.77869512
0.20538147 0.78673349 0.50332298
0.05408265 0.08697141 0.58250633
0.63157442 0.90151596 0.19966767
0.44277690 0.98612408 0.23304362
0.32880020 0.97384489 0.46162260
0.72218395 0.71744553 0.41241998
position of ions in cartesian coordinates (Angst):
2.52065565 15.31945325 0.84288447
3.19168892 7.62618991 0.55828089
6.05537275 17.73158088 3.57256436
1.43655034 6.46507547 0.67125439
1.20353827 8.47541887 2.29656805
0.14277401 17.75667530 1.76505194
6.79599695 2.66392647 1.57253675
2.22459525 6.03608177 3.39080939
3.69562410 1.81983962 2.72065872
2.93985585 12.13725331 3.63132691
5.10339675 6.07487102 0.89916299
7.84820917 8.53099461 3.14318744
7.27170004 12.38723212 1.79012934
3.13232529 4.16458962 2.51071220
2.62427667 1.96651806 1.43273248
1.39237968 16.57239106 3.01542888
8.05467495 9.22802433 3.37392066
2.76122405 12.17247698 3.35045747
1.27846357 5.41778805 1.63215869
6.03732415 3.64284723 1.15052462
4.19453444 12.45236006 0.11388585
7.42498310 12.25937765 3.16682730
6.96645369 0.88645680 0.13456219
4.50198740 10.31702744 0.73650399
5.73649326 3.57490876 1.93155384
5.35531446 4.81736023 0.14788312
0.02202915 1.91637906 2.03374511
2.89372275 6.34343890 2.11908997
1.84406798 7.34198134 0.66590608
0.76952676 3.29936396 3.75180019
1.08320002 7.12322253 2.57643761
5.00964193 7.89755644 3.90681671
4.71753378 12.35871016 3.25011769
1.71444236 14.16033741 2.10076945
0.45146033 1.56538971 2.43126492
5.27213063 16.22629561 0.83337292
3.69612445 17.74914870 0.97267746
2.74469255 17.52813679 1.92672041
6.02850274 12.91323035 1.72135851
--------------------------------------------------------------------------------------------------------
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 88016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4010. 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 1297
Maximum index for augmentation-charges 1001 (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 : 1552
total energy-change (2. order) : 0.2149092E+04 (-0.9128820E+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 = -2526.06930891
-Hartree energ DENC = -7894.75054540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 598.17056825
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.00216045
eigenvalues EBANDS = -706.72522547
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2149.09221204 eV
energy without entropy = 2149.09437248 energy(sigma->0) = 2149.09293219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1552778E+04 (-0.1504294E+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 = -2526.06930891
-Hartree energ DENC = -7894.75054540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 598.17056825
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.01956880
eigenvalues EBANDS = -2259.52472096
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.31444579 eV
energy without entropy = 596.29487699 energy(sigma->0) = 596.30792286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1578789E+03 (-0.1520938E+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 = -2526.06930891
-Hartree energ DENC = -7894.75054540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 598.17056825
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.01341021
eigenvalues EBANDS = -2417.39743937
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.43556880 eV
energy without entropy = 438.42215859 energy(sigma->0) = 438.43109873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5668326E+01 (-0.5608718E+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 = -2526.06930891
-Hartree energ DENC = -7894.75054540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 598.17056825
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.01733984
eigenvalues EBANDS = -2423.06969456
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.76724323 eV
energy without entropy = 432.74990339 energy(sigma->0) = 432.76146328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1353346E+00 (-0.1349774E+00)
number of electron 200.9999836 magnetization
augmentation part 18.9600421 magnetization
Broyden mixing:
rms(total) = 0.32524E+03 rms(broyden)= 0.32524E+03
rms(prec ) = 0.32525E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -7894.75054540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 598.17056825
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.01744608
eigenvalues EBANDS = -2423.20513539
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.63190865 eV
energy without entropy = 432.61446257 energy(sigma->0) = 432.62609329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.5437338E+02 (-0.5258681E+02)
number of electron 200.9999932 magnetization
augmentation part 12.9686735 magnetization
Broyden mixing:
rms(total) = 0.16292E+03 rms(broyden)= 0.16292E+03
rms(prec ) = 0.16297E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9942
1.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8456.95203860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 630.43658789
PAW double counting = 9186559.02376801 -9186415.26949605
entropy T*S EENTRO = -0.00316892
eigenvalues EBANDS = -1819.79798504
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.00529148 eV
energy without entropy = 487.00846039 energy(sigma->0) = 487.00634778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3974519E+03 (-0.3039559E+03)
number of electron 200.9999722 magnetization
augmentation part 14.2355767 magnetization
Broyden mixing:
rms(total) = 0.14097E+02 rms(broyden)= 0.14091E+02
rms(prec ) = 0.17502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
2.0019 0.6502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8371.34027892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 622.81776880
PAW double counting = 35739617.84289719-35739489.59470096
entropy T*S EENTRO = 0.01299787
eigenvalues EBANDS = -2279.75293246
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.55337570 eV
energy without entropy = 89.54037783 energy(sigma->0) = 89.54904308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2701148E+03 (-0.2385367E+03)
number of electron 200.9999765 magnetization
augmentation part 15.7529560 magnetization
Broyden mixing:
rms(total) = 0.48925E+02 rms(broyden)= 0.48924E+02
rms(prec ) = 0.49433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
2.0057 0.6651 0.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8360.20154340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 619.73060444
PAW double counting = 35654471.96436025-35654341.45033096
entropy T*S EENTRO = -0.00339835
eigenvalues EBANDS = -2019.93911369
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.66820246 eV
energy without entropy = 359.67160082 energy(sigma->0) = 359.66933525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3179452E+02 (-0.4140722E+02)
number of electron 200.9999785 magnetization
augmentation part 16.5265753 magnetization
Broyden mixing:
rms(total) = 0.47151E+02 rms(broyden)= 0.47151E+02
rms(prec ) = 0.47696E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7706
2.0100 0.7177 0.1773 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8356.15763032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 619.93562215
PAW double counting = 35594101.39463856-35593970.84136445
entropy T*S EENTRO = 0.00002009
eigenvalues EBANDS = -2056.02522390
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.87368631 eV
energy without entropy = 327.87366622 energy(sigma->0) = 327.87367961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.4912710E+02 (-0.1895817E+02)
number of electron 200.9999803 magnetization
augmentation part 15.5370367 magnetization
Broyden mixing:
rms(total) = 0.46281E+02 rms(broyden)= 0.46281E+02
rms(prec ) = 0.46556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7403
2.0125 0.6553 0.3956 0.3956 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8543.81168368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.75693049
PAW double counting = 35592954.14920513-35592828.96247631
entropy T*S EENTRO = -0.01102329
eigenvalues EBANDS = -1827.68779166
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.00078486 eV
energy without entropy = 377.01180815 energy(sigma->0) = 377.00445929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1594057E+02 (-0.7811096E+01)
number of electron 200.9999736 magnetization
augmentation part 14.5419684 magnetization
Broyden mixing:
rms(total) = 0.48126E+02 rms(broyden)= 0.48126E+02
rms(prec ) = 0.48442E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
2.0157 0.6594 0.4402 0.4402 0.2084 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8661.71281228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 639.29836127
PAW double counting = 35551945.34935360-35551822.22810125
entropy T*S EENTRO = -0.00263269
eigenvalues EBANDS = -1729.21157376
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.06021906 eV
energy without entropy = 361.06285176 energy(sigma->0) = 361.06109663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.3852164E+01 (-0.7964688E+00)
number of electron 200.9999736 magnetization
augmentation part 14.3348816 magnetization
Broyden mixing:
rms(total) = 0.48868E+02 rms(broyden)= 0.48868E+02
rms(prec ) = 0.49183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
1.9993 0.7918 0.6118 0.4753 0.4753 0.3031 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8680.59028510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 640.71039058
PAW double counting = 35564843.74188559-35564721.21938261
entropy T*S EENTRO = -0.01907854
eigenvalues EBANDS = -1714.98309911
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.20805498 eV
energy without entropy = 357.22713351 energy(sigma->0) = 357.21441449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5358929E+01 (-0.7526230E+01)
number of electron 200.9999725 magnetization
augmentation part 14.3575148 magnetization
Broyden mixing:
rms(total) = 0.51688E+02 rms(broyden)= 0.51688E+02
rms(prec ) = 0.52151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7837
1.9714 1.0966 1.0966 0.5873 0.5873 0.3138 0.3138 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8606.35064056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 637.69911494
PAW double counting = 35314991.38400687-35314865.93877121
entropy T*S EENTRO = 0.02599355
eigenvalues EBANDS = -1794.53820226
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 351.84912549 eV
energy without entropy = 351.82313195 energy(sigma->0) = 351.84046098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4065011E+02 (-0.7596583E+01)
number of electron 200.9999728 magnetization
augmentation part 13.8181935 magnetization
Broyden mixing:
rms(total) = 0.46928E+02 rms(broyden)= 0.46927E+02
rms(prec ) = 0.47317E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
1.9186 1.9186 1.8431 0.7090 0.7090 0.5181 0.2976 0.2976 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8767.78401092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 647.68642364
PAW double counting = 35099526.20334206-35099406.61897908
entropy T*S EENTRO = -0.02627654
eigenvalues EBANDS = -1677.82910712
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.19901620 eV
energy without entropy = 311.22529274 energy(sigma->0) = 311.20777505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9179200E+03 (-0.3410394E+03)
number of electron 200.9999774 magnetization
augmentation part 8.7857817 magnetization
Broyden mixing:
rms(total) = 0.12392E+04 rms(broyden)= 0.12392E+04
rms(prec ) = 0.12393E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
1.9068 1.9068 1.8458 0.7066 0.7066 0.5231 0.2976 0.2976 0.2713 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10141.84424975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.06805792
PAW double counting = 33634461.79289169-33634396.58461057
entropy T*S EENTRO = 0.01006027
eigenvalues EBANDS = -1276.73075704
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -606.72098331 eV
energy without entropy = -606.73104359 energy(sigma->0) = -606.72433674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.8432178E+04 (-0.4554820E+04)
number of electron 200.9999816 magnetization
augmentation part 7.9162872 magnetization
Broyden mixing:
rms(total) = 0.20304E+04 rms(broyden)= 0.20304E+04
rms(prec ) = 0.20305E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
1.9062 1.9062 1.8460 0.7064 0.7064 0.5233 0.2976 0.2976 0.2713 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10173.11000466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.65368460
PAW double counting = 33668612.42444476-33668551.22711789
entropy T*S EENTRO = -0.01265002
eigenvalues EBANDS = -9677.19530060
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9038.89931963 eV
energy without entropy = -9038.88666961 energy(sigma->0) = -9038.89510296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7204814E+04 (-0.1762146E+03)
number of electron 200.9999779 magnetization
augmentation part 8.0750936 magnetization
Broyden mixing:
rms(total) = 0.20316E+04 rms(broyden)= 0.20316E+04
rms(prec ) = 0.20317E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
1.8839 1.8839 1.8485 0.7036 0.7036 0.5235 0.2977 0.2977 0.2710 0.0012
0.0040 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10178.12102007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.93030611
PAW double counting = 33670857.04416478-33670793.73776128
entropy T*S EENTRO = -0.00430312
eigenvalues EBANDS = -2472.76473795
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1834.08572736 eV
energy without entropy = -1834.08142424 energy(sigma->0) = -1834.08429299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1755472E+04 (-0.3771882E+04)
number of electron 200.9999815 magnetization
augmentation part 9.0228753 magnetization
Broyden mixing:
rms(total) = 0.60302E+02 rms(broyden)= 0.60235E+02
rms(prec ) = 0.61620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
1.8834 1.8834 1.8497 0.7047 0.7047 0.5242 0.2976 0.2976 0.2710 0.0080
0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10194.58596857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.62994963
PAW double counting = 33736507.99492859-33736444.55741882
entropy T*S EENTRO = -0.00410706
eigenvalues EBANDS = -4214.60280301
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3589.55779506 eV
energy without entropy = -3589.55368800 energy(sigma->0) = -3589.55642604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.2626240E+04 (-0.7107605E+03)
number of electron 200.9999756 magnetization
augmentation part 9.3441066 magnetization
Broyden mixing:
rms(total) = 0.33894E+02 rms(broyden)= 0.33834E+02
rms(prec ) = 0.36978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
1.9968 1.6075 1.6075 0.8801 0.8801 0.5287 0.2958 0.2958 0.2638 0.2612
0.2612 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10580.16741172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 802.68261380
PAW double counting = 34119735.19900019-34119693.17767356
entropy T*S EENTRO = 0.00176881
eigenvalues EBANDS = -1217.42334585
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.31742415 eV
energy without entropy = -963.31919297 energy(sigma->0) = -963.31801376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1396513E+04 (-0.7407008E+02)
number of electron 200.9999816 magnetization
augmentation part 8.8791987 magnetization
Broyden mixing:
rms(total) = 0.44351E+02 rms(broyden)= 0.44349E+02
rms(prec ) = 0.47323E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
1.9177 1.9177 1.0653 1.0653 1.0042 0.8884 0.5066 0.5066 0.2994 0.2994
0.2700 0.1781 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -11966.04783659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 926.50153882
PAW double counting = 35641050.08968467-35641111.40105694
entropy T*S EENTRO = -0.04054105
eigenvalues EBANDS = -1248.49948788
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2359.83007480 eV
energy without entropy = -2359.78953375 energy(sigma->0) = -2359.81656112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6214244E+03 (-0.4557978E+02)
number of electron 200.9999807 magnetization
augmentation part 8.8483626 magnetization
Broyden mixing:
rms(total) = 0.44163E+02 rms(broyden)= 0.44163E+02
rms(prec ) = 0.48068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
2.0342 2.0342 1.1135 1.1135 0.9150 0.9150 0.5242 0.5242 0.2988 0.2988
0.2712 0.1910 0.1910 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -12346.02039731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 954.92647997
PAW double counting = 35137904.96260081-35138004.96096244
entropy T*S EENTRO = -0.01517530
eigenvalues EBANDS = -1479.71467599
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2981.25450609 eV
energy without entropy = -2981.23933080 energy(sigma->0) = -2981.24944766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2758608E+01 (-0.3482554E+02)
number of electron 200.9999803 magnetization
augmentation part 9.1854623 magnetization
Broyden mixing:
rms(total) = 0.43099E+02 rms(broyden)= 0.43098E+02
rms(prec ) = 0.46977E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6682
2.4844 1.6792 1.2758 1.2758 0.9372 0.9372 0.5572 0.5572 0.2983 0.2983
0.2982 0.2982 0.2693 0.1810 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -12345.41897632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 951.98781864
PAW double counting = 35243606.16269555-35243709.23192830
entropy T*S EENTRO = 0.01079257
eigenvalues EBANDS = -1477.09114086
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2984.01311455 eV
energy without entropy = -2984.02390712 energy(sigma->0) = -2984.01671207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3507033E+03 (-0.1992408E+02)
number of electron 200.9999787 magnetization
augmentation part 10.2322150 magnetization
Broyden mixing:
rms(total) = 0.39335E+02 rms(broyden)= 0.39335E+02
rms(prec ) = 0.42596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
2.4140 1.3714 1.3714 1.1783 1.1783 0.8575 0.6548 0.6548 0.2992 0.2992
0.3826 0.3826 0.2653 0.2463 0.1887 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -12006.13853071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 921.46255425
PAW double counting = 35355129.27866936-35355213.18793431
entropy T*S EENTRO = -0.02156582
eigenvalues EBANDS = -1454.27067796
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2633.30986101 eV
energy without entropy = -2633.28829519 energy(sigma->0) = -2633.30267240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.9756311E+03 (-0.6643895E+02)
number of electron 200.9999951 magnetization
augmentation part 10.2875938 magnetization
Broyden mixing:
rms(total) = 0.37133E+02 rms(broyden)= 0.37130E+02
rms(prec ) = 0.39711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
2.4300 1.3768 1.3768 1.0696 1.0665 1.0665 0.6427 0.6427 0.3840 0.3840
0.2993 0.2993 0.2656 0.2391 0.1899 0.0436 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -11060.79969013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 848.69777988
PAW double counting = 35396396.45362730-35396420.92906832
entropy T*S EENTRO = -0.01119857
eigenvalues EBANDS = -1410.65786858
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1657.67879425 eV
energy without entropy = -1657.66759567 energy(sigma->0) = -1657.67506139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.9141345E+02 (-0.1747929E+03)
number of electron 200.9999803 magnetization
augmentation part 10.6378823 magnetization
Broyden mixing:
rms(total) = 0.30629E+02 rms(broyden)= 0.30627E+02
rms(prec ) = 0.33656E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6476
2.6266 1.4751 1.4751 1.4814 0.8662 0.8662 0.7557 0.7557 0.4753 0.4753
0.2989 0.2989 0.2857 0.2857 0.2675 0.1851 0.0655 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10987.82465354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 843.40857543
PAW double counting = 35370539.51144446-35370559.36356539
entropy T*S EENTRO = -0.03194105
eigenvalues EBANDS = -1391.53282623
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.26534214 eV
energy without entropy = -1566.23340109 energy(sigma->0) = -1566.25469512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.6063144E+03 (-0.1339980E+02)
number of electron 200.9999794 magnetization
augmentation part 11.5630806 magnetization
Broyden mixing:
rms(total) = 0.25467E+02 rms(broyden)= 0.25467E+02
rms(prec ) = 0.28185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
2.4856 1.5279 1.5279 1.6419 0.9791 0.9791 0.8225 0.6349 0.6349 0.2989
0.2989 0.4072 0.4072 0.3075 0.3075 0.2674 0.1858 0.0657 0.0052 0.0052
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10384.64389228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.61158368
PAW double counting = 35264825.81609993-35264810.45388836
entropy T*S EENTRO = -0.01977194
eigenvalues EBANDS = -1376.82865986
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -959.95090466 eV
energy without entropy = -959.93113273 energy(sigma->0) = -959.94431402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.2506332E+03 (-0.5685128E+01)
number of electron 200.9999845 magnetization
augmentation part 11.0900565 magnetization
Broyden mixing:
rms(total) = 0.31914E+02 rms(broyden)= 0.31914E+02
rms(prec ) = 0.34145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
2.1997 1.6040 1.6040 1.7440 0.9709 0.9709 0.7895 0.6735 0.6735 0.4086
0.4086 0.2990 0.2990 0.4000 0.2699 0.2784 0.2784 0.1855 0.0659 0.0052
0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10194.54396066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.72491170
PAW double counting = 35095037.98788123-35095010.09521987
entropy T*S EENTRO = -0.02241433
eigenvalues EBANDS = -1314.93649033
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -709.31766808 eV
energy without entropy = -709.29525376 energy(sigma->0) = -709.31019664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2903393E+02 (-0.7943294E+00)
number of electron 200.9999812 magnetization
augmentation part 10.9482311 magnetization
Broyden mixing:
rms(total) = 0.33636E+02 rms(broyden)= 0.33636E+02
rms(prec ) = 0.35784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6152
2.1914 1.6048 1.6048 1.7479 0.9685 0.9685 0.7874 0.6713 0.6713 0.4107
0.4107 0.2990 0.2990 0.4067 0.2697 0.2781 0.2781 0.1855 0.0659 0.0183
0.0013 0.0052 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10223.31653332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 785.11604635
PAW double counting = 35097228.63477631-35097202.54151282
entropy T*S EENTRO = -0.03541218
eigenvalues EBANDS = -1315.77658736
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -738.35159886 eV
energy without entropy = -738.31618668 energy(sigma->0) = -738.33979480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.2255682E+01 (-0.1061083E+01)
number of electron 200.9999814 magnetization
augmentation part 10.9511457 magnetization
Broyden mixing:
rms(total) = 0.46188E+02 rms(broyden)= 0.46188E+02
rms(prec ) = 0.47754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
2.1951 1.6045 1.6045 1.7452 0.9687 0.9687 0.7872 0.6717 0.6717 0.4106
0.4106 0.2990 0.2990 0.4057 0.2698 0.2786 0.2786 0.1855 0.0659 0.0203
0.0100 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10218.24840530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.69489753
PAW double counting = 35090465.53306423-35090439.18770039
entropy T*S EENTRO = -0.02933384
eigenvalues EBANDS = -1318.42606330
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -736.09591689 eV
energy without entropy = -736.06658305 energy(sigma->0) = -736.08613894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.5550902E+02 (-0.1772877E+01)
number of electron 200.9999783 magnetization
augmentation part 10.8806076 magnetization
Broyden mixing:
rms(total) = 0.32848E+02 rms(broyden)= 0.32848E+02
rms(prec ) = 0.34975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5913
2.1892 1.6257 1.6257 1.7415 0.9640 0.9640 0.7618 0.6697 0.6697 0.3316
0.3316 0.2990 0.2990 0.3953 0.3953 0.3882 0.2699 0.2867 0.2867 0.1856
0.0658 0.0235 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10176.94373469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.29238413
PAW double counting = 35029337.70191170-35029308.58076477
entropy T*S EENTRO = -0.02176725
eigenvalues EBANDS = -1303.60254756
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -680.58689428 eV
energy without entropy = -680.56512703 energy(sigma->0) = -680.57963853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1194589E+03 (-0.1005687E+01)
number of electron 200.9999798 magnetization
augmentation part 11.0743357 magnetization
Broyden mixing:
rms(total) = 0.32229E+02 rms(broyden)= 0.32229E+02
rms(prec ) = 0.34265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6152
2.1944 1.6391 1.6391 1.7270 0.9801 0.9801 0.8317 0.7423 0.7423 0.6386
0.6386 0.4270 0.4270 0.2989 0.2989 0.3847 0.3010 0.3010 0.2701 0.2461
0.1858 0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10055.29905481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.62503345
PAW double counting = 34992067.10679670-34992031.22608729
entropy T*S EENTRO = -0.02130527
eigenvalues EBANDS = -1302.88097716
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -561.12797019 eV
energy without entropy = -561.10666493 energy(sigma->0) = -561.12086844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2297736E+02 (-0.1957924E+00)
number of electron 200.9999800 magnetization
augmentation part 10.9634914 magnetization
Broyden mixing:
rms(total) = 0.32580E+02 rms(broyden)= 0.32580E+02
rms(prec ) = 0.34547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
2.2357 1.6746 1.6746 1.7083 1.1196 1.1196 0.8083 0.7751 0.7751 0.6511
0.6511 0.4353 0.4353 0.2989 0.2989 0.3907 0.3039 0.3039 0.2701 0.2463
0.1858 0.1181 0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -10034.70261156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.78085434
PAW double counting = 34992868.16931303-34992830.88760088
entropy T*S EENTRO = -0.02691017
eigenvalues EBANDS = -1300.05127465
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -538.15060573 eV
energy without entropy = -538.12369556 energy(sigma->0) = -538.14163567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.7905298E+02 (-0.7235694E+00)
number of electron 200.9999815 magnetization
augmentation part 11.1586584 magnetization
Broyden mixing:
rms(total) = 0.31618E+02 rms(broyden)= 0.31618E+02
rms(prec ) = 0.33560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
2.2330 1.7959 1.7959 1.7221 1.2198 1.2198 0.7981 0.7981 0.8026 0.6533
0.6533 0.4317 0.4317 0.2989 0.2989 0.3772 0.2810 0.2810 0.2698 0.2866
0.2866 0.1859 0.1999 0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -9953.65988403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.18327217
PAW double counting = 34999503.11974016-34999461.03567909
entropy T*S EENTRO = -0.03686646
eigenvalues EBANDS = -1300.23583453
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.09762762 eV
energy without entropy = -459.06076116 energy(sigma->0) = -459.08533880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1826641E+02 (-0.1475204E+00)
number of electron 200.9999803 magnetization
augmentation part 11.1474628 magnetization
Broyden mixing:
rms(total) = 0.31723E+02 rms(broyden)= 0.31723E+02
rms(prec ) = 0.33694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
2.2342 1.7969 1.7969 1.7217 1.2210 1.2210 0.7978 0.7978 0.8025 0.6538
0.6538 0.4316 0.4316 0.2989 0.2989 0.3776 0.2698 0.2870 0.2870 0.2795
0.2795 0.1859 0.2014 0.0658 0.0236 0.0095 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -9971.17910032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.66689075
PAW double counting = 35002674.62026805-35002633.64569277
entropy T*S EENTRO = -0.02558202
eigenvalues EBANDS = -1301.36844904
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.36404118 eV
energy without entropy = -477.33845915 energy(sigma->0) = -477.35551383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.8180736E+02 (-0.3823256E+00)
number of electron 200.9999824 magnetization
augmentation part 11.2274715 magnetization
Broyden mixing:
rms(total) = 0.31318E+02 rms(broyden)= 0.31318E+02
rms(prec ) = 0.33239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5981
2.2335 1.7962 1.7962 1.7229 1.2251 1.2251 0.7922 0.7922 0.8040 0.6555
0.6555 0.4325 0.4325 0.2989 0.2989 0.3768 0.2745 0.2745 0.2859 0.2859
0.2698 0.2729 0.2729 0.1855 0.1810 0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -9888.30155392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.54322219
PAW double counting = 35036763.27480369-35036717.39903998
entropy T*S EENTRO = -0.00082236
eigenvalues EBANDS = -1300.24091063
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.55667685 eV
energy without entropy = -395.55585448 energy(sigma->0) = -395.55640272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1762579E+01 (-0.1833749E+00)
number of electron 200.9999813 magnetization
augmentation part 11.1949415 magnetization
Broyden mixing:
rms(total) = 0.31491E+02 rms(broyden)= 0.31491E+02
rms(prec ) = 0.33412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
2.2273 1.7796 1.7796 1.7198 1.2091 1.2091 0.7971 0.7971 0.8055 0.6453
0.6453 0.3497 0.3497 0.4354 0.4354 0.2989 0.2989 0.3778 0.2966 0.2966
0.2696 0.2795 0.2795 0.1851 0.1851 0.1022 0.0658 0.0236 0.0052 0.0052
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -9891.70078156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.84327095
PAW double counting = 35035929.49056115-35035883.81855775
entropy T*S EENTRO = 0.00340457
eigenvalues EBANDS = -1298.70477764
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.31925611 eV
energy without entropy = -397.32266067 energy(sigma->0) = -397.32039096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1634132E+02 (-0.2055109E-01)
number of electron 200.9999809 magnetization
augmentation part 11.2160284 magnetization
Broyden mixing:
rms(total) = 0.31573E+02 rms(broyden)= 0.31573E+02
rms(prec ) = 0.33504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5893
2.2210 1.7636 1.7636 1.7221 1.1880 1.1880 0.8104 0.8104 0.8051 0.6343
0.6343 0.5586 0.5586 0.4390 0.4390 0.2989 0.2989 0.3744 0.3215 0.3215
0.2903 0.2903 0.2700 0.1961 0.1961 0.1855 0.1785 0.0658 0.0236 0.0013
0.0052 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -9906.82298443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.10680570
PAW double counting = 35042841.10193772-35042796.55335961
entropy T*S EENTRO = 0.00559348
eigenvalues EBANDS = -1300.06619682
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66057979 eV
energy without entropy = -413.66617327 energy(sigma->0) = -413.66244428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1342730E+03 (-0.1002557E+01)
number of electron 200.9999811 magnetization
augmentation part 11.3887414 magnetization
Broyden mixing:
rms(total) = 0.30124E+02 rms(broyden)= 0.30124E+02
rms(prec ) = 0.31883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.2819 1.9368 1.9368 1.7079 1.3325 1.3325 0.7908 0.8992 0.8992 0.8030
0.7737 0.7737 0.5862 0.5862 0.4643 0.4643 0.2989 0.2989 0.4064 0.3385
0.3385 0.3083 0.3083 0.2728 0.2502 0.1857 0.1919 0.1603 0.0658 0.0236
0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -9768.18800609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.71297756
PAW double counting = 35049384.23574082-35049330.99259030
entropy T*S EENTRO = 0.00291683
eigenvalues EBANDS = -1301.72625126
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -279.38758827 eV
energy without entropy = -279.39050511 energy(sigma->0) = -279.38856055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1909753E+03 (-0.2913727E+01)
number of electron 200.9999844 magnetization
augmentation part 11.1391452 magnetization
Broyden mixing:
rms(total) = 0.28260E+02 rms(broyden)= 0.28260E+02
rms(prec ) = 0.29777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
2.3131 1.9973 1.9973 1.6960 1.4292 1.4292 0.9646 1.0255 1.0255 0.8010
0.8010 0.7577 0.6006 0.6006 0.4865 0.4865 0.2989 0.2989 0.4093 0.4093
0.3158 0.3158 0.3257 0.2650 0.2767 0.2767 0.1858 0.1900 0.1591 0.0658
0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -9567.32952793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 731.18982720
PAW double counting = 35125825.65164157-35125758.88820927
entropy T*S EENTRO = 0.00471380
eigenvalues EBANDS = -1308.60838320
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41231366 eV
energy without entropy = -88.41702746 energy(sigma->0) = -88.41388492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.9825386E+02 (-0.3099492E+01)
number of electron 200.9999785 magnetization
augmentation part 11.6696134 magnetization
Broyden mixing:
rms(total) = 0.23977E+02 rms(broyden)= 0.23976E+02
rms(prec ) = 0.25550E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
2.3189 2.3189 2.3772 1.6743 1.4834 1.4834 1.0753 1.1061 1.1061 0.8069
0.8069 0.7759 0.6035 0.6035 0.5545 0.5545 0.4409 0.4409 0.2989 0.2989
0.4007 0.3176 0.3176 0.2899 0.2899 0.2712 0.2510 0.1857 0.1916 0.1595
0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -9411.52145421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 718.60646494
PAW double counting = 35234138.46773409-35234061.73627856
entropy T*S EENTRO = 0.02709139
eigenvalues EBANDS = -1363.56963835
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.84154348 eV
energy without entropy = 9.81445209 energy(sigma->0) = 9.83251301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3146315E+03 (-0.1544103E+02)
number of electron 200.9999864 magnetization
augmentation part 11.8417668 magnetization
Broyden mixing:
rms(total) = 0.16026E+02 rms(broyden)= 0.16025E+02
rms(prec ) = 0.17318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
2.4330 2.4330 2.4290 1.6522 1.5060 1.5060 1.1123 1.1338 1.1338 0.7963
0.7963 0.7741 0.6056 0.6056 0.5973 0.5973 0.4587 0.4587 0.2989 0.2989
0.4074 0.4074 0.3213 0.3213 0.2974 0.2974 0.2707 0.2530 0.1858 0.1908
0.1594 0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -9025.24610646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 686.01857236
PAW double counting = 35396544.84329177-35396443.09268097
entropy T*S EENTRO = -0.00568216
eigenvalues EBANDS = -1427.61195877
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.47305993 eV
energy without entropy = 324.47874210 energy(sigma->0) = 324.47495399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.9504626E+02 (-0.1027096E+02)
number of electron 200.9999867 magnetization
augmentation part 11.7556160 magnetization
Broyden mixing:
rms(total) = 0.13382E+02 rms(broyden)= 0.13382E+02
rms(prec ) = 0.14178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.5712 2.5712 2.4870 1.5271 1.5271 1.6807 1.1397 1.1656 1.1656 0.8113
0.8113 0.6035 0.6035 0.6669 0.5980 0.5980 0.4585 0.4436 0.4436 0.4362
0.4362 0.2989 0.2989 0.3176 0.3176 0.2912 0.2912 0.2714 0.2529 0.1858
0.1912 0.1595 0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8911.15431779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 674.52501815
PAW double counting = 35425749.61403465-35425639.45846459
entropy T*S EENTRO = -0.02794978
eigenvalues EBANDS = -1443.54662043
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.51932438 eV
energy without entropy = 419.54727416 energy(sigma->0) = 419.52864097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4058777E+02 (-0.5936148E+01)
number of electron 200.9999953 magnetization
augmentation part 12.4293465 magnetization
Broyden mixing:
rms(total) = 0.10854E+02 rms(broyden)= 0.10853E+02
rms(prec ) = 0.11465E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
2.5690 2.5690 2.5018 1.6712 1.5382 1.5382 1.1459 1.1619 1.1619 0.7526
0.7526 0.7010 0.7010 0.5913 0.5913 0.6603 0.4981 0.4981 0.4486 0.4320
0.4320 0.2989 0.2989 0.3174 0.3174 0.2891 0.2891 0.2707 0.2510 0.1857
0.1922 0.1593 0.1680 0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8812.79271792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 666.14130622
PAW double counting = 35458003.69380472-35457887.49241827
entropy T*S EENTRO = -0.00864491
eigenvalues EBANDS = -1499.00186458
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.10708943 eV
energy without entropy = 460.11573434 energy(sigma->0) = 460.10997107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3209162E+01 (-0.6890021E+00)
number of electron 200.9999873 magnetization
augmentation part 12.5281713 magnetization
Broyden mixing:
rms(total) = 0.97265E+01 rms(broyden)= 0.97264E+01
rms(prec ) = 0.10387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.5340 2.5340 2.5682 1.5643 1.5643 1.6426 1.1609 1.1673 1.1673 0.7676
0.7676 0.7291 0.7291 0.6950 0.5912 0.5912 0.5446 0.5446 0.4474 0.4474
0.4451 0.2989 0.2989 0.3184 0.3184 0.2931 0.2931 0.2722 0.2544 0.2529
0.2529 0.1858 0.1911 0.1595 0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8798.71829874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 664.72996918
PAW double counting = 35461291.13952596-35461174.08667613
entropy T*S EENTRO = -0.00732150
eigenvalues EBANDS = -1509.30857192
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.31625102 eV
energy without entropy = 463.32357252 energy(sigma->0) = 463.31869152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.6165163E+02 (-0.7105023E+01)
number of electron 200.9999787 magnetization
augmentation part 12.1596756 magnetization
Broyden mixing:
rms(total) = 0.18175E+02 rms(broyden)= 0.18175E+02
rms(prec ) = 0.18906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
2.5250 2.5250 2.5414 1.6203 1.6203 1.6594 1.1811 1.2119 1.2119 0.8419
0.8419 0.7460 0.7460 0.7172 0.5962 0.5962 0.4990 0.4990 0.4479 0.4479
0.4194 0.4194 0.2989 0.2989 0.3216 0.3216 0.3085 0.3085 0.2723 0.2574
0.2448 0.2448 0.1858 0.1908 0.1595 0.0658 0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8915.90279110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 673.37200664
PAW double counting = 35513353.98114859-35513242.04671231
entropy T*S EENTRO = -0.03458489
eigenvalues EBANDS = -1457.27206985
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 401.66462126 eV
energy without entropy = 401.69920615 energy(sigma->0) = 401.67614956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2941555E+02 (-0.1729982E+01)
number of electron 200.9999803 magnetization
augmentation part 12.1374167 magnetization
Broyden mixing:
rms(total) = 0.19013E+02 rms(broyden)= 0.19013E+02
rms(prec ) = 0.19836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6943
2.6522 2.6522 2.5638 1.6754 1.6754 1.6401 1.1957 1.2757 1.2757 0.8957
0.8957 0.7536 0.7536 0.7511 0.5998 0.5998 0.5291 0.5291 0.4157 0.4157
0.4387 0.4387 0.2989 0.2989 0.3863 0.3192 0.3192 0.2922 0.2922 0.2716
0.2543 0.2372 0.2372 0.1858 0.1909 0.1595 0.0658 0.0236 0.0052 0.0052
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8960.36287247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 676.77223830
PAW double counting = 35514561.28264797-35514450.68225129
entropy T*S EENTRO = -0.02963744
eigenvalues EBANDS = -1444.29867540
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.24907384 eV
energy without entropy = 372.27871129 energy(sigma->0) = 372.25895299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6663320E+02 (-0.3135505E+01)
number of electron 200.9999848 magnetization
augmentation part 12.1663776 magnetization
Broyden mixing:
rms(total) = 0.16782E+02 rms(broyden)= 0.16782E+02
rms(prec ) = 0.17472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.8107 2.8107 2.5307 1.7164 1.7164 1.6330 1.3372 1.3372 1.2096 0.9010
0.9010 0.7844 0.7844 0.7162 0.6001 0.6001 0.5801 0.5801 0.4433 0.4433
0.4424 0.4424 0.2989 0.2989 0.3928 0.3177 0.3177 0.3015 0.3015 0.3036
0.2704 0.2554 0.2585 0.2585 0.1858 0.1908 0.1595 0.0658 0.0236 0.0052
0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8856.56735249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 667.80749250
PAW double counting = 35667034.56993159-35666913.46780018
entropy T*S EENTRO = 0.01283484
eigenvalues EBANDS = -1483.04045378
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.88227665 eV
energy without entropy = 438.86944181 energy(sigma->0) = 438.87799837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5186649E+02 (-0.6589221E+01)
number of electron 200.9999877 magnetization
augmentation part 13.0149681 magnetization
Broyden mixing:
rms(total) = 0.12151E+02 rms(broyden)= 0.12150E+02
rms(prec ) = 0.12517E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
2.8303 2.8303 2.5148 1.7160 1.7160 1.6363 1.3392 1.3392 1.2130 0.8518
0.8518 0.8447 0.8447 0.5939 0.5939 0.6744 0.5989 0.5989 0.4320 0.4320
0.4376 0.4376 0.2989 0.2989 0.4028 0.3188 0.3188 0.3067 0.3067 0.2888
0.2888 0.2725 0.2512 0.0236 0.0052 0.0052 0.0013 0.0658 0.1595 0.1857
0.1960 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8717.27630867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 657.81257025
PAW double counting = 35808793.35868438-35808660.13192064
entropy T*S EENTRO = -0.01018312
eigenvalues EBANDS = -1572.57169628
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.74877011 eV
energy without entropy = 490.75895322 energy(sigma->0) = 490.75216448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6443185E+01 (-0.9883633E+00)
number of electron 200.9999861 magnetization
augmentation part 13.1060044 magnetization
Broyden mixing:
rms(total) = 0.12151E+02 rms(broyden)= 0.12151E+02
rms(prec ) = 0.12582E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
2.8228 2.8228 2.5061 1.7181 1.7181 1.6408 1.3407 1.3407 1.2122 0.8517
0.8517 0.8525 0.8525 0.5942 0.5942 0.6702 0.6045 0.6045 0.4265 0.4265
0.4395 0.4395 0.2989 0.2989 0.4048 0.3135 0.3135 0.3191 0.3191 0.0671
0.2904 0.2904 0.2723 0.2514 0.1858 0.1911 0.2027 0.2027 0.1595 0.0658
0.0236 0.0052 0.0052 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8718.05698919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.38770292
PAW double counting = 35813465.03146810-35813330.82588563
entropy T*S EENTRO = -0.03009387
eigenvalues EBANDS = -1579.76824103
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.30558547 eV
energy without entropy = 484.33567934 energy(sigma->0) = 484.31561676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1914923E+01 (-0.7033868E-01)
number of electron 200.9999850 magnetization
augmentation part 13.0807460 magnetization
Broyden mixing:
rms(total) = 0.11963E+02 rms(broyden)= 0.11963E+02
rms(prec ) = 0.12414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5799
2.2804 1.6689 1.6689 1.3551 1.3551 0.9102 1.2574 1.2574 0.7766 0.7766
0.8754 0.8754 0.7213 0.7213 0.5398 0.5398 0.6096 0.2204 0.2204 0.4390
0.4390 0.0013 0.0052 0.0052 0.0237 0.3486 0.3486 0.0658 0.1662 0.1662
0.3215 0.3215 0.3336 0.2335 0.2335 0.2726 0.2726 0.1577 0.2243 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8721.88587093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 659.01952010
PAW double counting = 35825322.13793591-35825187.27697325
entropy T*S EENTRO = -0.02141868
eigenvalues EBANDS = -1579.15015482
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 482.39066250 eV
energy without entropy = 482.41208117 energy(sigma->0) = 482.39780205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1836473E+03 (-0.8107205E+02)
number of electron 201.0000268 magnetization
augmentation part 15.3200987 magnetization
Broyden mixing:
rms(total) = 0.10276E+02 rms(broyden)= 0.10270E+02
rms(prec ) = 0.11270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5617
2.2501 1.6498 1.6498 1.3123 1.3123 0.9145 1.1983 1.1983 0.9207 0.9207
0.7803 0.7803 0.7344 0.7344 0.5350 0.5350 0.5978 0.1635 0.1635 0.4452
0.4452 0.1637 0.1637 0.0013 0.0052 0.0052 0.0236 0.3525 0.3525 0.0658
0.1085 0.3219 0.3219 0.3196 0.2321 0.2321 0.2730 0.2730 0.1584 0.2257
0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8384.48724118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 636.83499459
PAW double counting = 36153556.23006888-36153396.97783188
entropy T*S EENTRO = -0.04111460
eigenvalues EBANDS = -2102.38310496
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.74339503 eV
energy without entropy = 298.78450964 energy(sigma->0) = 298.75709990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.7393970E+03 (-0.4896588E+03)
number of electron 202.3427079 magnetization
augmentation part 15.3030205 magnetization
Broyden mixing:
rms(total) = 0.18520E+02 rms(broyden)= 0.18486E+02
rms(prec ) = 0.19150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5486
2.2499 1.6494 1.6494 1.3124 1.3124 0.9142 1.2071 1.2071 0.9146 0.9146
0.7805 0.7805 0.7354 0.7354 0.5345 0.5345 0.5966 0.1639 0.1639 0.4452
0.4452 0.3526 0.3526 0.1656 0.1656 0.3219 0.3219 0.3195 0.2729 0.2729
0.2321 0.2321 0.2258 0.1868 0.1585 0.1117 0.0658 0.0236 0.0052 0.0052
0.0013 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8375.61493329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 636.05569224
PAW double counting = 36107664.14746901-36107506.34344957
entropy T*S EENTRO = -0.00656769
eigenvalues EBANDS = -2848.45947115
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.65363629 eV
energy without entropy = -440.64706859 energy(sigma->0) = -440.65144706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6514819E+03 (-0.2719280E+03)
number of electron 204.0575443 magnetization
augmentation part 14.1058498 magnetization
Broyden mixing:
rms(total) = 0.13666E+02 rms(broyden)= 0.13629E+02
rms(prec ) = 0.14628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
2.2366 1.6815 1.6815 0.9524 1.2992 1.2992 1.1223 1.1223 0.9506 0.9506
0.7702 0.7702 0.7262 0.7262 0.5374 0.5374 0.2276 0.2276 0.5407 0.4735
0.4735 0.3386 0.3386 0.2036 0.2036 0.3200 0.3200 0.3134 0.2313 0.2313
0.2688 0.2688 0.2100 0.1871 0.1579 0.1156 0.0291 0.0658 0.0237 0.0052
0.0052 0.0013 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8376.15381402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 641.92039520
PAW double counting = 36106896.37040523-36106738.58304710
entropy T*S EENTRO = 0.01314122
eigenvalues EBANDS = -2202.30643161
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.82827309 eV
energy without entropy = 210.81513187 energy(sigma->0) = 210.82389269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3443563E+03 ( 0.2299438E+02)
number of electron 202.6671954 magnetization
augmentation part 14.3270310 magnetization
Broyden mixing:
rms(total) = 0.11839E+02 rms(broyden)= 0.11837E+02
rms(prec ) = 0.12849E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5297
2.2366 1.6488 1.6488 1.3022 1.3022 0.9589 1.2388 1.2388 0.7654 0.7654
0.8349 0.8349 0.7174 0.7174 0.5432 0.5432 0.2819 0.2819 0.5540 0.4653
0.4653 0.3418 0.3418 0.0408 0.1820 0.1820 0.3193 0.3193 0.3120 0.2342
0.2342 0.2692 0.2692 0.1298 0.1298 0.2120 0.1551 0.1880 0.0657 0.0237
0.0052 0.0052 0.0013 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8367.95730303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 643.35624521
PAW double counting = 36077754.08942836-36077596.22881245
entropy T*S EENTRO = 0.01515854
eigenvalues EBANDS = -2556.37037401
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.52803322 eV
energy without entropy = -133.54319176 energy(sigma->0) = -133.53308606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5878785E+03 (-0.3525044E+02)
number of electron 202.5369906 magnetization
augmentation part 14.1975746 magnetization
Broyden mixing:
rms(total) = 0.11642E+02 rms(broyden)= 0.11642E+02
rms(prec ) = 0.12662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4787
2.1290 1.5563 1.2917 1.2917 0.7443 1.1135 1.1135 0.9078 0.9078 0.7943
0.6490 0.6490 0.5443 0.5443 0.2774 0.2774 0.3973 0.3973 0.3966 0.3966
0.3186 0.3186 0.3053 0.1494 0.1494 0.0325 0.1399 0.1399 0.0050 0.0050
0.0014 0.0020 0.0235 0.0661 0.2155 0.2155 0.1254 0.1573 0.1990 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8360.01772996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 638.78697292
PAW double counting = 36036069.56024036-36035912.36482345
entropy T*S EENTRO = -0.01921515
eigenvalues EBANDS = -3146.91963082
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -721.40656193 eV
energy without entropy = -721.38734678 energy(sigma->0) = -721.40015688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1576107E+08 (-0.2181093E+07)
number of electron 205.7262203 magnetization
augmentation part 11.2860030 magnetization
Broyden mixing:
rms(total) = 0.54964E+02 rms(broyden)= 0.54884E+02
rms(prec ) = 0.55432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4646
2.0307 1.5192 1.2706 1.2706 0.7570 1.1049 1.1049 0.9049 0.9049 0.8405
0.6705 0.6705 0.5341 0.5341 0.2603 0.2603 0.4000 0.4000 0.3993 0.3993
0.1659 0.1659 0.3180 0.3180 0.3067 0.0294 0.0148 0.0052 0.0052 0.0013
0.0020 0.0231 0.1424 0.1424 0.0660 0.2150 0.2150 0.1189 0.1995 0.1995
0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8356.98501936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 637.42754362
PAW double counting = 36033619.57108419-36033464.52802496
entropy T*S EENTRO = -0.01116125
eigenvalues EBANDS = -15764220.71344723
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15761795.67140082 eV
energy without entropy =-15761795.66023957 energy(sigma->0) =-15761795.66768040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1575554E+08 (-0.4448078E+04)
number of electron 205.9280006 magnetization
augmentation part 11.9246221 magnetization
Broyden mixing:
rms(total) = 0.33364E+02 rms(broyden)= 0.33281E+02
rms(prec ) = 0.34052E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4520
2.0305 1.2627 1.2627 1.3484 0.7955 1.1333 0.9352 0.9352 0.8686 0.8686
0.8050 0.8050 0.5190 0.5190 0.4052 0.4052 0.3923 0.3923 0.2063 0.2063
0.1754 0.1754 0.3181 0.3181 0.2987 0.2129 0.2129 0.1502 0.1502 0.1962
0.1962 0.1571 0.1257 0.0434 0.0434 0.0658 0.0227 0.0115 0.0052 0.0052
0.0013 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8362.92757548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 654.26903112
PAW double counting = 36020019.72920860-36019864.76892322
entropy T*S EENTRO = 0.01468344
eigenvalues EBANDS = -8687.88362732
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6251.99957868 eV
energy without entropy = -6252.01426212 energy(sigma->0) = -6252.00447316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4613870E+05 (-0.2062852E+05)
number of electron 204.4017035 magnetization
augmentation part 10.3561078 magnetization
Broyden mixing:
rms(total) = 0.35612E+02 rms(broyden)= 0.35608E+02
rms(prec ) = 0.37004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4405
1.9842 1.2607 1.2607 0.8010 1.1857 1.1857 0.9973 0.9973 0.8758 0.8758
0.7825 0.7825 0.5190 0.5190 0.4054 0.4054 0.2253 0.2253 0.3779 0.3779
0.1647 0.1647 0.3207 0.3207 0.2987 0.2110 0.2110 0.1524 0.1524 0.2006
0.2006 0.0506 0.0506 0.1257 0.1577 0.0658 0.0230 0.0110 0.0052 0.0052
0.0015 0.0015 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8359.87327137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 647.22710329
PAW double counting = 35996747.13519709-35996592.28521778
entropy T*S EENTRO = 0.01157738
eigenvalues EBANDS = -54822.48521164
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52390.70219887 eV
energy without entropy = -52390.71377625 energy(sigma->0) = -52390.70605800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9339359E+04 (-0.2174160E+04)
number of electron 196.6430503 magnetization
augmentation part 9.5923603 magnetization
Broyden mixing:
rms(total) = 0.71200E+02 rms(broyden)= 0.71199E+02
rms(prec ) = 0.71767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4347
2.0503 1.2605 1.2605 1.3280 1.3280 0.8606 0.9052 0.9052 0.8220 0.8220
0.7242 0.7242 0.5971 0.5971 0.2777 0.2777 0.3921 0.3921 0.3762 0.3762
0.3182 0.3182 0.3191 0.1370 0.1370 0.2169 0.2169 0.2012 0.2012 0.1468
0.1468 0.1574 0.1219 0.0660 0.0349 0.0349 0.0236 0.0138 0.0138 0.0127
0.0052 0.0052 0.0013 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8359.94099165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 642.47932816
PAW double counting = 36002446.16717979-36002291.18468046
entropy T*S EENTRO = -0.02162616
eigenvalues EBANDS = -45478.40964103
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43051.34280718 eV
energy without entropy = -43051.32118103 energy(sigma->0) = -43051.33559847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3581378E+05 (-0.1329636E+04)
number of electron 195.1091869 magnetization
augmentation part 10.2305959 magnetization
Broyden mixing:
rms(total) = 0.29828E+03 rms(broyden)= 0.29828E+03
rms(prec ) = 0.29843E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
2.0527 1.4447 1.4447 0.7754 1.0002 1.0002 1.0275 0.8761 0.8761 0.6278
0.6278 0.5209 0.5209 0.3083 0.3083 0.4293 0.4293 0.2846 0.2846 0.3040
0.3040 0.2927 0.1127 0.1127 0.2163 0.2163 0.1606 0.1606 0.1543 0.1085
0.1085 0.0678 0.0454 0.0241 0.0241 0.0158 0.0041 0.0041 0.0015 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8363.97982569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 623.47038641
PAW double counting = 35962973.77221899-35962818.01971765
entropy T*S EENTRO = -0.00276911
eigenvalues EBANDS = -9642.37056283
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7237.56264571 eV
energy without entropy = -7237.55987660 energy(sigma->0) = -7237.56172267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1918014E+05 (-0.1242461E+05)
number of electron 190.4998317 magnetization
augmentation part 8.7451620 magnetization
Broyden mixing:
rms(total) = 0.50888E+03 rms(broyden)= 0.50888E+03
rms(prec ) = 0.50897E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4197
2.0672 1.4387 1.4387 0.7555 1.0136 1.0136 0.8488 0.8488 0.9137 0.6514
0.6514 0.5169 0.5169 0.3126 0.3126 0.4226 0.4226 0.2875 0.2875 0.3055
0.3055 0.2950 0.2201 0.2201 0.1116 0.1116 0.1588 0.1588 0.1543 0.1112
0.1112 0.0686 0.0506 0.0336 0.0336 0.0145 0.0054 0.0054 0.0055 0.0033
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8462.30667864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.36829397
PAW double counting = 36421365.96110819-36421201.77586162
entropy T*S EENTRO = -0.01723210
eigenvalues EBANDS = -28740.49514290
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26417.69788894 eV
energy without entropy = -26417.68065684 energy(sigma->0) = -26417.69214491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3403492E+06 (-0.2135949E+04)
number of electron 184.3907683 magnetization
augmentation part 7.8728447 magnetization
Broyden mixing:
rms(total) = 0.57920E+03 rms(broyden)= 0.57920E+03
rms(prec ) = 0.57928E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4104
2.0518 1.4460 1.4460 0.7399 1.0046 1.0046 0.8452 0.8452 0.9033 0.6265
0.6265 0.5478 0.5478 0.3128 0.3128 0.4261 0.4261 0.2960 0.2960 0.2991
0.2991 0.2941 0.2248 0.2248 0.1098 0.1098 0.1574 0.1574 0.1602 0.1106
0.1106 0.0501 0.0501 0.0685 0.0480 0.0176 0.0176 0.0147 0.0024 0.0024
0.0009 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8464.69707441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 622.61635193
PAW double counting = 36440162.71723729-36439997.79493261
entropy T*S EENTRO = -0.02472740
eigenvalues EBANDS = -369079.25087522
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366766.86639624 eV
energy without entropy = -366766.84166884 energy(sigma->0) = -366766.85815377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2970972E+05 (-0.2055550E+06)
number of electron 189.0359542 magnetization
augmentation part 8.0751863 magnetization
Broyden mixing:
rms(total) = 0.85592E+03 rms(broyden)= 0.85592E+03
rms(prec ) = 0.85599E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4011
2.0516 1.4378 1.4378 0.9997 0.9997 0.7370 0.9441 0.8474 0.8474 0.6163
0.6163 0.5572 0.5572 0.3136 0.3136 0.4263 0.4263 0.3026 0.3026 0.2972
0.2972 0.2940 0.1065 0.1065 0.2255 0.2255 0.1622 0.1580 0.1580 0.0969
0.0969 0.0530 0.0530 0.0709 0.0515 0.0163 0.0131 0.0131 0.0064 0.0064
0.0011 0.0012 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8464.53753547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 610.17625381
PAW double counting = 36428497.08797319-36428332.19575404
entropy T*S EENTRO = 0.01805501
eigenvalues EBANDS = -339357.25843208
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337057.14181540 eV
energy without entropy = -337057.15987041 energy(sigma->0) = -337057.14783373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4163330E+07 (-0.4487173E+07)
number of electron 191.4223337 magnetization
augmentation part 6.2499463 magnetization
Broyden mixing:
rms(total) = 0.74019E+03 rms(broyden)= 0.74019E+03
rms(prec ) = 0.74028E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3926
2.0193 1.4122 1.4122 0.7969 0.9767 0.9767 0.9725 0.8709 0.8709 0.5847
0.5847 0.6108 0.6108 0.2965 0.2965 0.4334 0.4334 0.2985 0.2985 0.2977
0.2977 0.2874 0.2254 0.2254 0.1054 0.1054 0.1590 0.1590 0.1616 0.0956
0.0956 0.0537 0.0537 0.0717 0.0517 0.0163 0.0116 0.0116 0.0121 0.0121
0.0017 0.0017 0.0032 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8477.59756383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 621.87268629
PAW double counting = 36491111.85303057-36490947.08332364
entropy T*S EENTRO = -0.00112094
eigenvalues EBANDS = -4502686.14578885
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4500387.53445622 eV
energy without entropy = -4500387.53333529 energy(sigma->0) = -4500387.53408258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4197850E+07 (-0.2641853E+06)
number of electron 188.0704576 magnetization
augmentation part 5.3861264 magnetization
Broyden mixing:
rms(total) = 0.73626E+03 rms(broyden)= 0.73626E+03
rms(prec ) = 0.73635E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3526
2.0069 1.1260 1.1260 0.7421 0.9932 0.8509 0.8509 0.7270 0.7270 0.5097
0.5097 0.5234 0.3047 0.3047 0.3917 0.2772 0.2772 0.2725 0.2163 0.2163
0.1096 0.1096 0.1648 0.1648 0.1385 0.0987 0.0987 0.0564 0.0564 0.0492
0.0295 0.0150 0.0150 0.0161 0.0131 0.0080 0.0030 0.0019 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8473.66381180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 626.31906843
PAW double counting = 36500325.73754881-36500161.40412070
entropy T*S EENTRO = -0.01793806
eigenvalues EBANDS = -304843.61883952
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -302537.08046866 eV
energy without entropy = -302537.06253060 energy(sigma->0) = -302537.07448930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2206431E+06 (-0.2284163E+05)
number of electron 182.1310039 magnetization
augmentation part 4.3045091 magnetization
Broyden mixing:
rms(total) = 0.64101E+03 rms(broyden)= 0.64101E+03
rms(prec ) = 0.64111E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3453
2.0059 1.1528 1.1528 0.7420 1.0177 0.8411 0.8411 0.7235 0.7235 0.5026
0.5026 0.5536 0.2997 0.2997 0.3383 0.2787 0.2787 0.2732 0.2487 0.2487
0.1098 0.1098 0.1560 0.1560 0.1404 0.1033 0.0504 0.0504 0.0549 0.0453
0.0453 0.0244 0.0244 0.0113 0.0113 0.0164 0.0132 0.0069 0.0012 0.0008
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8464.60667492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 618.05304455
PAW double counting = 36380618.80684618-36380454.60532518
entropy T*S EENTRO = 0.00622242
eigenvalues EBANDS = -84201.18449851
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81893.96276129 eV
energy without entropy = -81893.96898370 energy(sigma->0) = -81893.96483543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1417422E+05 (-0.4052441E+05)
number of electron 177.3375204 magnetization
augmentation part 3.5581645 magnetization
Broyden mixing:
rms(total) = 0.49311E+03 rms(broyden)= 0.49311E+03
rms(prec ) = 0.49322E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3401
2.0125 1.1158 1.1158 1.0234 0.7469 0.8543 0.8543 0.7376 0.7376 0.5455
0.5001 0.5001 0.2941 0.2941 0.3267 0.2828 0.2828 0.2820 0.2606 0.2606
0.1110 0.1110 0.1523 0.1523 0.1608 0.1240 0.0887 0.0887 0.0440 0.0440
0.0459 0.0272 0.0272 0.0197 0.0197 0.0104 0.0104 0.0113 0.0043 0.0013
0.0015 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8479.74328537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.92925862
PAW double counting = 36375663.37761676-36375499.21805665
entropy T*S EENTRO = 0.00643670
eigenvalues EBANDS = -98348.09913635
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96068.17954212 eV
energy without entropy = -96068.18597882 energy(sigma->0) = -96068.18168769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2892085E+05 (-0.2993402E+05)
number of electron 169.2649410 magnetization
augmentation part 2.8521679 magnetization
Broyden mixing:
rms(total) = 0.50870E+03 rms(broyden)= 0.50870E+03
rms(prec ) = 0.50880E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3331
2.0016 1.1106 1.1106 1.0420 0.7500 0.8462 0.8462 0.7327 0.7327 0.5588
0.5017 0.5017 0.3003 0.3003 0.3170 0.3170 0.2791 0.2791 0.2516 0.2516
0.1548 0.1548 0.1622 0.1113 0.1113 0.1313 0.0886 0.0886 0.0458 0.0388
0.0388 0.0331 0.0321 0.0321 0.0112 0.0112 0.0119 0.0119 0.0107 0.0053
0.0010 0.0020 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8463.89860360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 593.47706771
PAW double counting = 36387958.77138882-36387794.76421224
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = -127272.18307001
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124989.02690620 eV
energy without entropy = -124989.02980516 energy(sigma->0) = -124989.02787252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1518255E+05 (-0.5917026E+05)
number of electron 171.9114670 magnetization
augmentation part 2.0002246 magnetization
Broyden mixing:
rms(total) = 0.34669E+03 rms(broyden)= 0.34669E+03
rms(prec ) = 0.34685E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3262
2.0110 1.1197 1.1197 1.0396 0.7678 0.8495 0.8495 0.7354 0.7354 0.5502
0.4956 0.4956 0.2883 0.2883 0.3228 0.3228 0.2783 0.2783 0.2510 0.2510
0.1540 0.1540 0.1624 0.1101 0.1101 0.1304 0.0877 0.0877 0.0465 0.0465
0.0509 0.0329 0.0270 0.0270 0.0122 0.0122 0.0122 0.0122 0.0126 0.0082
0.0018 0.0013 0.0013 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8463.29576733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 578.47419028
PAW double counting = 36385871.23425619-36385707.22325564
entropy T*S EENTRO = -0.00830836
eigenvalues EBANDS = -142440.32503126
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140171.57629196 eV
energy without entropy = -140171.56798360 energy(sigma->0) = -140171.57352250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.5010695E+06 (-0.2337891E+06)
number of electron 182.1023524 magnetization
augmentation part 0.6148999 magnetization
Broyden mixing:
rms(total) = 0.26188E+03 rms(broyden)= 0.26184E+03
rms(prec ) = 0.26236E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2803
2.0246 1.1626 1.1626 0.7444 0.7444 0.7399 0.6360 0.4438 0.4438 0.4074
0.2887 0.2887 0.2580 0.2225 0.2225 0.2251 0.1291 0.1291 0.1564 0.1275
0.1275 0.1151 0.0511 0.0511 0.0510 0.0510 0.0458 0.0303 0.0303 0.0144
0.0144 0.0121 0.0121 0.0118 0.0118 0.0106 0.0060 0.0060 0.0002 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8466.54125744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 583.01207878
PAW double counting = 36379854.99398609-36379691.18109284
entropy T*S EENTRO = 0.01198361
eigenvalues EBANDS = -643510.91361750
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -641241.05029513 eV
energy without entropy = -641241.06227873 energy(sigma->0) = -641241.05428966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2136626E+07 (-0.2445969E+07)
number of electron 177.1972597 magnetization
augmentation part 1.8768438 magnetization
Broyden mixing:
rms(total) = 0.45666E+03 rms(broyden)= 0.45664E+03
rms(prec ) = 0.45682E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2731
2.0153 1.1548 1.1548 0.7508 0.7508 0.7438 0.6082 0.4473 0.4473 0.4089
0.2845 0.2845 0.2633 0.2264 0.2264 0.2235 0.1276 0.1276 0.1561 0.1270
0.1270 0.1162 0.0586 0.0586 0.0536 0.0536 0.0450 0.0267 0.0267 0.0124
0.0124 0.0120 0.0119 0.0119 0.0075 0.0112 0.0112 0.0072 0.0011 0.0019
0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8473.67749826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 616.61842869
PAW double counting = 36430077.52451529-36429914.48044309
entropy T*S EENTRO = 0.00346637
eigenvalues EBANDS = -2780162.76092539
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2777867.20483223 eV
energy without entropy = -2777867.20829860 energy(sigma->0) = -2777867.20598769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2311483E+07 (-0.3947177E+06)
number of electron 170.4339916 magnetization
augmentation part -0.1562335 magnetization
Broyden mixing:
rms(total) = 0.39257E+03 rms(broyden)= 0.39257E+03
rms(prec ) = 0.39272E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2679
2.0172 1.1478 1.1478 0.7494 0.7494 0.7390 0.6087 0.4475 0.4475 0.4092
0.2893 0.2893 0.2277 0.2277 0.2423 0.2423 0.1264 0.1264 0.1555 0.1276
0.1276 0.1180 0.0598 0.0598 0.0484 0.0484 0.0459 0.0322 0.0322 0.0315
0.0315 0.0129 0.0129 0.0154 0.0137 0.0137 0.0088 0.0088 0.0050 0.0002
0.0020 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8489.66168200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 596.04215339
PAW double counting = 36435607.60166334-36435444.89396792
entropy T*S EENTRO = 0.00144954
eigenvalues EBANDS = -468643.23679537
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466384.57955486 eV
energy without entropy = -466384.58100440 energy(sigma->0) = -466384.58003804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3950071E+07 (-0.3787331E+07)
number of electron 165.0322274 magnetization
augmentation part -0.4391147 magnetization
Broyden mixing:
rms(total) = 0.25482E+03 rms(broyden)= 0.25482E+03
rms(prec ) = 0.25504E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2679
2.0396 1.1486 1.1486 0.7486 0.7486 0.7362 0.6065 0.4446 0.4446 0.4094
0.2920 0.2920 0.2417 0.2417 0.2303 0.2303 0.1357 0.1357 0.1567 0.1345
0.1345 0.1141 0.0704 0.0704 0.0802 0.0802 0.0570 0.0570 0.0668 0.0486
0.0330 0.0330 0.0212 0.0156 0.0121 0.0121 0.0124 0.0124 0.0101 0.0075
0.0039 0.0003 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8503.85216899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 581.69271686
PAW double counting = 36477497.54000448-36477335.18632408
entropy T*S EENTRO = 0.00717654
eigenvalues EBANDS = -4418685.12259011
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4416455.35356113 eV
energy without entropy = -4416455.36073767 energy(sigma->0) = -4416455.35595331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3535554E+06 (-0.3642663E+07)
number of electron 163.1019596 magnetization
augmentation part -1.7133313 magnetization
Broyden mixing:
rms(total) = 0.22020E+03 rms(broyden)= 0.22020E+03
rms(prec ) = 0.22046E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2628
2.0482 1.1552 1.1552 0.7472 0.7472 0.7341 0.5866 0.4446 0.4446 0.4105
0.2989 0.2989 0.2491 0.2491 0.2227 0.2227 0.1386 0.1386 0.1563 0.1343
0.1343 0.1138 0.0843 0.0843 0.0647 0.0647 0.0604 0.0604 0.0545 0.0650
0.0319 0.0319 0.0303 0.0176 0.0135 0.0120 0.0120 0.0118 0.0118 0.0091
0.0079 0.0026 0.0002 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8495.73468135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 571.50775755
PAW double counting = 36494590.19294134-36494427.76485425
entropy T*S EENTRO = 0.00708971
eigenvalues EBANDS = -4065127.77328968
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4062899.99741251 eV
energy without entropy = -4062900.00450222 energy(sigma->0) = -4062899.99977575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6616532E+06 (-0.4012609E+07)
number of electron 164.1302833 magnetization
augmentation part -1.4901589 magnetization
Broyden mixing:
rms(total) = 0.18180E+03 rms(broyden)= 0.18180E+03
rms(prec ) = 0.18226E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2388
2.0547 1.3116 0.8559 0.8559 0.5386 0.4563 0.4563 0.3690 0.3231 0.3231
0.2784 0.2009 0.1584 0.1584 0.1095 0.1200 0.1200 0.1106 0.0719 0.0719
0.0786 0.0786 0.0566 0.0566 0.0523 0.0605 0.0331 0.0331 0.0302 0.0234
0.0234 0.0135 0.0135 0.0139 0.0104 0.0120 0.0096 0.0008 0.0035 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8481.54355061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 567.63984557
PAW double counting = 36522006.34965288-36521843.41193200
entropy T*S EENTRO = -0.01591436
eigenvalues EBANDS = -4726791.83249481
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4724553.24676916 eV
energy without entropy = -4724553.23085480 energy(sigma->0) = -4724553.24146438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3241434E+07 (-0.5727941E+07)
number of electron 164.8498771 magnetization
augmentation part -2.2137078 magnetization
Broyden mixing:
rms(total) = 0.21587E+03 rms(broyden)= 0.21587E+03
rms(prec ) = 0.21614E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2374
2.1525 1.3332 0.8727 0.8727 0.5110 0.4492 0.4492 0.3719 0.3199 0.3199
0.2671 0.1996 0.1320 0.1569 0.1569 0.1179 0.1179 0.1125 0.0740 0.0816
0.0816 0.0815 0.0555 0.0665 0.0665 0.0530 0.0530 0.0368 0.0293 0.0293
0.0223 0.0223 0.0157 0.0124 0.0124 0.0052 0.0052 0.0084 0.0068 0.0006
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8501.04044192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 564.62308035
PAW double counting = 36415749.33328654-36415594.36142559
entropy T*S EENTRO = 0.00588762
eigenvalues EBANDS = -7968195.40419702
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7965987.27618584 eV
energy without entropy = -7965987.28207346 energy(sigma->0) = -7965987.27814838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.3833211E+06 (-0.6206925E+07)
number of electron 165.7983053 magnetization
augmentation part -0.6742700 magnetization
Broyden mixing:
rms(total) = 0.21588E+03 rms(broyden)= 0.21588E+03
rms(prec ) = 0.21618E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2336
2.1237 1.3235 0.8707 0.8707 0.4790 0.4577 0.4577 0.3768 0.3213 0.3213
0.2681 0.1997 0.1542 0.1542 0.1256 0.1256 0.0897 0.1155 0.0917 0.0917
0.0805 0.0805 0.0646 0.0646 0.0800 0.0635 0.0635 0.0427 0.0485 0.0485
0.0296 0.0268 0.0268 0.0147 0.0147 0.0142 0.0115 0.0072 0.0050 0.0037
0.0007 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8523.86819313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 567.30285176
PAW double counting = 36402553.18148912-36402398.15864915
entropy T*S EENTRO = 0.00145236
eigenvalues EBANDS = -7584854.15279190
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7582666.12621677 eV
energy without entropy = -7582666.12766913 energy(sigma->0) = -7582666.12670089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1279806E+08 (-0.1813578E+08)
number of electron 158.9350312 magnetization
augmentation part -1.3481438 magnetization
Broyden mixing:
rms(total) = 0.30619E+03 rms(broyden)= 0.30619E+03
rms(prec ) = 0.30641E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2282
2.1155 1.3282 0.8640 0.8640 0.4821 0.4587 0.4587 0.3788 0.3209 0.3209
0.2664 0.1996 0.1548 0.1548 0.1209 0.1209 0.1156 0.0886 0.0886 0.0794
0.0794 0.0907 0.0907 0.0812 0.0524 0.0524 0.0607 0.0607 0.0499 0.0499
0.0287 0.0287 0.0206 0.0206 0.0136 0.0136 0.0124 0.0066 0.0066 0.0047
0.0047 0.0001 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8520.78213699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 569.41064306
PAW double counting = 36396974.41174988-36396820.13291411
entropy T*S EENTRO = -0.01113356
eigenvalues EBANDS = -20382918.52794783
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20380726.06411537 eV
energy without entropy =-20380726.05298181 energy(sigma->0) =-20380726.06040418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1214920E+08 (-0.7252787E+07)
number of electron 158.3450386 magnetization
augmentation part -3.1878718 magnetization
Broyden mixing:
rms(total) = 0.29953E+03 rms(broyden)= 0.29953E+03
rms(prec ) = 0.29974E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2286
2.1525 1.3232 0.8754 0.8754 0.4627 0.4627 0.4800 0.3685 0.3158 0.3158
0.2801 0.1897 0.1553 0.1553 0.1202 0.1202 0.1184 0.1184 0.1132 0.1132
0.0887 0.0887 0.0795 0.0795 0.0700 0.0700 0.0620 0.0620 0.0429 0.0429
0.0473 0.0473 0.0325 0.0290 0.0290 0.0148 0.0130 0.0130 0.0092 0.0068
0.0068 0.0049 0.0008 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8507.47334660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 557.12650531
PAW double counting = 36346211.58669095-36346055.69765854
entropy T*S EENTRO = -0.01404048
eigenvalues EBANDS = -8233716.16237247
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8231521.06659766 eV
energy without entropy = -8231521.05255719 energy(sigma->0) = -8231521.06191750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3815484E+06 (-0.6244098E+07)
number of electron 160.3539965 magnetization
augmentation part -0.8051208 magnetization
Broyden mixing:
rms(total) = 0.14395E+03 rms(broyden)= 0.14395E+03
rms(prec ) = 0.14449E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1983
2.1491 1.5677 0.8927 0.3133 0.3133 0.2986 0.2986 0.1859 0.1712 0.1603
0.1118 0.1118 0.1145 0.1145 0.0901 0.0901 0.0869 0.0869 0.0954 0.0954
0.0896 0.0896 0.0562 0.0562 0.0376 0.0400 0.0393 0.0393 0.0294 0.0294
0.0205 0.0118 0.0118 0.0076 0.0076 0.0050 0.0038 0.0038 0.0041 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8497.22728678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 554.93832661
PAW double counting = 36342296.31902143-36342139.17106970
entropy T*S EENTRO = 0.00878475
eigenvalues EBANDS = -7852177.10563775
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7849972.67023727 eV
energy without entropy = -7849972.67902201 energy(sigma->0) = -7849972.67316551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5297663E+07 (-0.1114059E+08)
number of electron 174.7247204 magnetization
augmentation part -1.8521367 magnetization
Broyden mixing:
rms(total) = 0.90726E+02 rms(broyden)= 0.90697E+02
rms(prec ) = 0.91564E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1963
2.1344 1.5696 0.8916 0.3143 0.3143 0.2865 0.2865 0.1880 0.1767 0.1604
0.1604 0.1141 0.1141 0.1141 0.1141 0.0839 0.0839 0.0830 0.0830 0.1013
0.1013 0.1034 0.0569 0.0569 0.0551 0.0551 0.0356 0.0371 0.0371 0.0293
0.0293 0.0180 0.0117 0.0117 0.0095 0.0095 0.0061 0.0019 0.0019 0.0020
0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8424.92667063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 550.62786447
PAW double counting = 35881663.03588586-35881519.61135387
entropy T*S EENTRO = 0.00666434
eigenvalues EBANDS = -13149894.44637300
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13147635.74635866 eV
energy without entropy =-13147635.75302300 energy(sigma->0) =-13147635.74858011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5570145E+07 (-0.6735721E+07)
number of electron 170.8658171 magnetization
augmentation part -2.2320678 magnetization
Broyden mixing:
rms(total) = 0.83524E+02 rms(broyden)= 0.83510E+02
rms(prec ) = 0.84238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1955
2.1297 1.5700 0.8922 0.3094 0.3094 0.2899 0.2899 0.1754 0.1754 0.1901
0.1782 0.1174 0.1174 0.1227 0.1227 0.1345 0.1109 0.1109 0.0857 0.0857
0.0763 0.0763 0.0694 0.0644 0.0644 0.0545 0.0545 0.0285 0.0285 0.0225
0.0225 0.0304 0.0261 0.0261 0.0113 0.0113 0.0079 0.0079 0.0060 0.0032
0.0020 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8504.67852338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 583.27305088
PAW double counting = 35836744.83051346-35836599.42556453
entropy T*S EENTRO = 0.00414343
eigenvalues EBANDS = -7579704.35270381
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7577490.78145977 eV
energy without entropy = -7577490.78560320 energy(sigma->0) = -7577490.78284091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.5584686E+07 (-0.1131347E+08)
number of electron 180.5868182 magnetization
augmentation part -0.4630652 magnetization
Broyden mixing:
rms(total) = 0.70753E+02 rms(broyden)= 0.70750E+02
rms(prec ) = 0.71662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1980
2.1042 1.5758 0.9050 0.3170 0.3170 0.2959 0.2959 0.2120 0.2120 0.1812
0.1812 0.1857 0.1857 0.1131 0.1131 0.0905 0.0905 0.1248 0.0931 0.0931
0.0954 0.0954 0.0672 0.0672 0.0684 0.0604 0.0604 0.0364 0.0482 0.0482
0.0304 0.0304 0.0397 0.0121 0.0121 0.0158 0.0082 0.0082 0.0069 0.0069
0.0047 0.0021 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8530.34447727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 572.75883955
PAW double counting = 35841975.03145047-35841828.87151682
entropy T*S EENTRO = 0.00480402
eigenvalues EBANDS = -13164354.68620296
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13162176.53947885 eV
energy without entropy =-13162176.54428287 energy(sigma->0) =-13162176.54108019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.7630744E+07 (-0.1921752E+08)
number of electron 175.8746417 magnetization
augmentation part 0.0005676 magnetization
Broyden mixing:
rms(total) = 0.87421E+02 rms(broyden)= 0.87420E+02
rms(prec ) = 0.88043E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1966
2.0843 1.5899 0.9046 0.3197 0.3197 0.2953 0.2953 0.2379 0.2379 0.1836
0.1836 0.1851 0.1851 0.1401 0.1119 0.1119 0.1030 0.1030 0.1014 0.1014
0.0870 0.0870 0.0836 0.0836 0.0734 0.0734 0.0468 0.0468 0.0479 0.0285
0.0293 0.0293 0.0356 0.0291 0.0191 0.0112 0.0112 0.0076 0.0076 0.0046
0.0020 0.0068 0.0018 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8549.30096760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 591.06473409
PAW double counting = 35855403.56987201-35855258.18836392
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -20795097.36701349
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20792920.66821947 eV
energy without entropy =-20792920.65411473 energy(sigma->0) =-20792920.66351789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.3553408E+06 (-0.2014397E+08)
number of electron 175.0650575 magnetization
augmentation part -0.0193198 magnetization
Broyden mixing:
rms(total) = 0.69339E+02 rms(broyden)= 0.69339E+02
rms(prec ) = 0.70194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1558
1.7419 0.7732 0.7732 0.3417 0.1829 0.1829 0.1660 0.1660 0.1786 0.1559
0.1559 0.1521 0.1298 0.1298 0.1040 0.1040 0.0722 0.0722 0.0743 0.0743
0.0626 0.0626 0.0476 0.0476 0.0257 0.0283 0.0283 0.0430 0.0314 0.0314
0.0252 0.0139 0.0139 0.0088 0.0067 0.0067 0.0083 0.0020 0.0025 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8535.92373835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 581.03243257
PAW double counting = 35894474.77316340-35894329.13298322
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = -21150441.77829182
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21148261.47589798 eV
energy without entropy =-21148261.46179324 energy(sigma->0) =-21148261.47119639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1032102E+08 (-0.9226460E+07)
number of electron 176.7567486 magnetization
augmentation part 0.7756949 magnetization
Broyden mixing:
rms(total) = 0.11347E+03 rms(broyden)= 0.11346E+03
rms(prec ) = 0.11382E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1548
1.7396 0.7859 0.7859 0.3448 0.1842 0.1842 0.1684 0.1684 0.1804 0.1563
0.1563 0.1523 0.1285 0.1285 0.1027 0.1027 0.0830 0.0830 0.0730 0.0730
0.0754 0.0754 0.0399 0.0399 0.0461 0.0461 0.0405 0.0273 0.0273 0.0285
0.0309 0.0309 0.0102 0.0102 0.0074 0.0074 0.0058 0.0081 0.0020 0.0052
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8595.53287717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 586.74438730
PAW double counting = 35484173.99780928-35484033.53831665
entropy T*S EENTRO = -0.01445984
eigenvalues EBANDS = -10829361.99772893
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10827240.77356185 eV
energy without entropy =-10827240.75910201 energy(sigma->0) =-10827240.76874191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2641160E+06 (-0.9630627E+07)
number of electron 174.5339634 magnetization
augmentation part 0.4929609 magnetization
Broyden mixing:
rms(total) = 0.11418E+03 rms(broyden)= 0.11418E+03
rms(prec ) = 0.11447E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1542
1.7460 0.7994 0.7994 0.3406 0.1867 0.1867 0.1711 0.1711 0.1855 0.1561
0.1561 0.1467 0.1257 0.1257 0.0961 0.0961 0.0876 0.0876 0.0845 0.0845
0.0758 0.0758 0.0571 0.0468 0.0468 0.0403 0.0368 0.0368 0.0352 0.0352
0.0335 0.0335 0.0297 0.0108 0.0073 0.0073 0.0085 0.0085 0.0066 0.0066
0.0033 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8595.52312404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 589.60045831
PAW double counting = 35492862.82661092-35492722.62951834
entropy T*S EENTRO = -0.01118751
eigenvalues EBANDS = -11093480.59550267
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11091356.76463915 eV
energy without entropy =-11091356.75345164 energy(sigma->0) =-11091356.76090998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.5793379E+07 (-0.1522668E+08)
number of electron 189.9409682 magnetization
augmentation part 3.1149998 magnetization
Broyden mixing:
rms(total) = 0.89762E+02 rms(broyden)= 0.89759E+02
rms(prec ) = 0.90123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1551
1.7690 0.8062 0.8062 0.3567 0.1935 0.1935 0.1850 0.1630 0.1630 0.1586
0.1586 0.1521 0.1283 0.1283 0.1178 0.1178 0.0908 0.0908 0.0828 0.0828
0.0848 0.0848 0.0439 0.0528 0.0528 0.0417 0.0417 0.0370 0.0370 0.0455
0.0455 0.0390 0.0300 0.0300 0.0130 0.0070 0.0065 0.0065 0.0067 0.0067
0.0032 0.0051 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8604.77394849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 585.77217082
PAW double counting = 35511068.60047020-35510928.49101920
entropy T*S EENTRO = -0.01268856
eigenvalues EBANDS = -16886846.46353412
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16884735.80092518 eV
energy without entropy =-16884735.78823662 energy(sigma->0) =-16884735.79669566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.9024019E+07 (-0.7294807E+07)
number of electron 184.5324321 magnetization
augmentation part 0.2896113 magnetization
Broyden mixing:
rms(total) = 0.17177E+03 rms(broyden)= 0.17177E+03
rms(prec ) = 0.17199E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1570
1.7721 0.8105 0.8105 0.4256 0.2117 0.2117 0.1633 0.1633 0.1796 0.1796
0.1794 0.1585 0.1087 0.1087 0.1326 0.1326 0.0862 0.0862 0.0853 0.0853
0.0879 0.0879 0.0777 0.0777 0.0472 0.0472 0.0407 0.0407 0.0374 0.0374
0.0414 0.0414 0.0294 0.0294 0.0357 0.0143 0.0089 0.0089 0.0065 0.0065
0.0070 0.0032 0.0022 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -2526.06930891
-Hartree energ DENC = -8554.54464806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 612.62250674
PAW double counting = 35558647.72984736-35558508.75098197
entropy T*S EENTRO = -0.01314330
eigenvalues EBANDS = -7862903.26452841
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7860716.65332347 eV
energy without entropy = -7860716.64018017 energy(sigma->0) = -7860716.64894237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------