vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.17 01:05:25
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 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
POTCAR: PAW_PBE C 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.704 0.450 0.594- 2 0.99 3 1.02
2 0.724 0.458 0.654- 1 0.99
3 0.742 0.449 0.549- 1 1.02
4 0.151 0.517 0.367- 25 1.10
5 0.207 0.610 0.368- 25 1.10
6 0.221 0.520 0.293- 25 1.10
7 0.110 0.549 0.657- 26 1.10
8 0.150 0.638 0.598- 26 1.10
9 0.106 0.552 0.539- 26 1.10
10 0.419 0.430 0.294- 27 1.10
11 0.419 0.340 0.373- 27 1.10
12 0.346 0.409 0.359- 27 1.10
13 0.527 0.269 0.573- 28 1.08
14 0.532 0.351 0.479- 28 1.09
15 0.585 0.415 0.592-
16 0.247 0.690 0.505- 29 1.10
17 0.304 0.667 0.591- 29 1.10
18 0.330 0.656 0.478- 29 1.10
19 0.441 0.618 0.559- 30 1.10
20 0.450 0.556 0.659- 30 1.10
21 0.513 0.551 0.575- 30 1.10
22 0.324 0.446 0.641- 24 1.10
23 0.309 0.378 0.547- 24 1.10
24 0.326 0.445 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.204 0.537 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.138 0.566 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.401 0.409 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.514 0.334 0.546- 13 1.08 14 1.09 36 1.37
29 0.288 0.645 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.459 0.555 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.415 0.458 0.534- 35 1.66 36 1.69 30 1.86 24 1.87
32 0.262 0.525 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.244 0.491 0.423- 25 1.42 32 1.66
34 0.197 0.513 0.595- 26 1.42 32 1.66
35 0.426 0.470 0.425- 27 1.43 31 1.66
36 0.451 0.362 0.568- 28 1.37 31 1.69
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.703916460 0.450110660 0.594366810
0.723685090 0.458179990 0.654310780
0.741929810 0.449335820 0.549152800
0.150830860 0.517275090 0.366804820
0.206696280 0.610375360 0.368130790
0.220693490 0.520328750 0.293095790
0.110080950 0.549077000 0.657399230
0.149896490 0.637694540 0.598205330
0.106191130 0.552102740 0.538511680
0.419487170 0.430460150 0.294449850
0.418723060 0.340359680 0.372545790
0.345768070 0.409109680 0.358927250
0.527001300 0.269489210 0.573028000
0.532030120 0.351409620 0.479498070
0.584664760 0.415039850 0.592324100
0.247016120 0.690108430 0.504570750
0.304479990 0.666677680 0.591353780
0.329514880 0.655613630 0.478005070
0.440681340 0.618243390 0.558506190
0.450087370 0.555815100 0.658694010
0.513157860 0.551228760 0.575214040
0.324284410 0.445763220 0.641216320
0.309249190 0.377839360 0.547438770
0.325930800 0.445031510 0.567666230
0.203552300 0.537460450 0.360499270
0.138354950 0.565737410 0.596735460
0.400885110 0.408839920 0.359941380
0.513610250 0.333991690 0.545735500
0.287856280 0.645253440 0.524770290
0.458797880 0.554857640 0.586249520
0.415340160 0.458367600 0.534055590
0.261809620 0.525075000 0.526435700
0.244092730 0.491415080 0.423402500
0.197222530 0.512669630 0.595140620
0.425906560 0.469794490 0.425193100
0.450830670 0.362195360 0.568334410
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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
ROPT = -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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.70391646 0.45011066 0.59436681
0.72368509 0.45817999 0.65431078
0.74192981 0.44933582 0.54915280
0.15083086 0.51727509 0.36680482
0.20669628 0.61037536 0.36813079
0.22069349 0.52032875 0.29309579
0.11008095 0.54907700 0.65739923
0.14989649 0.63769454 0.59820533
0.10619113 0.55210274 0.53851168
0.41948717 0.43046015 0.29444985
0.41872306 0.34035968 0.37254579
0.34576807 0.40910968 0.35892725
0.52700130 0.26948921 0.57302800
0.53203012 0.35140962 0.47949807
0.58466476 0.41503985 0.59232410
0.24701612 0.69010843 0.50457075
0.30447999 0.66667768 0.59135378
0.32951488 0.65561363 0.47800507
0.44068134 0.61824339 0.55850619
0.45008737 0.55581510 0.65869401
0.51315786 0.55122876 0.57521404
0.32428441 0.44576322 0.64121632
0.30924919 0.37783936 0.54743877
0.32593080 0.44503151 0.56766623
0.20355230 0.53746045 0.36049927
0.13835495 0.56573741 0.59673546
0.40088511 0.40883992 0.35994138
0.51361025 0.33399169 0.54573550
0.28785628 0.64525344 0.52477029
0.45879788 0.55485764 0.58624952
0.41534016 0.45836760 0.53405559
0.26180962 0.52507500 0.52643570
0.24409273 0.49141508 0.42340250
0.19722253 0.51266963 0.59514062
0.42590656 0.46979449 0.42519310
0.45083067 0.36219536 0.56833441
position of ions in cartesian coordinates (Angst):
14.07832920 6.75165990 8.91550215
14.47370180 6.87269985 9.81466170
14.83859620 6.74003730 8.23729200
3.01661720 7.75912635 5.50207230
4.13392560 9.15563040 5.52196185
4.41386980 7.80493125 4.39643685
2.20161900 8.23615500 9.86098845
2.99792980 9.56541810 8.97307995
2.12382260 8.28154110 8.07767520
8.38974340 6.45690225 4.41674775
8.37446120 5.10539520 5.58818685
6.91536140 6.13664520 5.38390875
10.54002600 4.04233815 8.59542000
10.64060240 5.27114430 7.19247105
11.69329520 6.22559775 8.88486150
4.94032240 10.35162645 7.56856125
6.08959980 10.00016520 8.87030670
6.59029760 9.83420445 7.17007605
8.81362680 9.27365085 8.37759285
9.00174740 8.33722650 9.88041015
10.26315720 8.26843140 8.62821060
6.48568820 6.68644830 9.61824480
6.18498380 5.66759040 8.21158155
6.51861600 6.67547265 8.51499345
4.07104600 8.06190675 5.40748905
2.76709900 8.48606115 8.95103190
8.01770220 6.13259880 5.39912070
10.27220500 5.00987535 8.18603250
5.75712560 9.67880160 7.87155435
9.17595760 8.32286460 8.79374280
8.30680320 6.87551400 8.01083385
5.23619240 7.87612500 7.89653550
4.88185460 7.37122620 6.35103750
3.94445060 7.69004445 8.92710930
8.51813120 7.04691735 6.37789650
9.01661340 5.43293040 8.52501615
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 541225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4069. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2530
Maximum index for augmentation-charges 2261 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6872727E+03 (-0.2066535E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65934349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01710498
eigenvalues EBANDS = -541.81519202
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 687.27270386 eV
energy without entropy = 687.25559888 energy(sigma->0) = 687.26700220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5824048E+03 (-0.5264282E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65934349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01248565
eigenvalues EBANDS = -1124.21537701
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.86789953 eV
energy without entropy = 104.85541388 energy(sigma->0) = 104.86373765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2501689E+03 (-0.2478454E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65934349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00626527
eigenvalues EBANDS = -1374.37809212
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.30103596 eV
energy without entropy = -145.30730123 energy(sigma->0) = -145.30312438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2307502E+02 (-0.2293704E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65934349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579800
eigenvalues EBANDS = -1397.45264818
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.37605929 eV
energy without entropy = -168.38185729 energy(sigma->0) = -168.37799196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4935535E+00 (-0.4923416E+00)
number of electron 86.9999842 magnetization 30.9695108
augmentation part 4.3088789 magnetization 30.0605021
Broyden mixing:
rms(total) = 0.42054E+01 rms(broyden)= 0.42034E+01
rms(prec ) = 0.43989E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65934349
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1397.94620163
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.86961276 eV
energy without entropy = -168.87541073 energy(sigma->0) = -168.87154542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1030948E+03 (-0.2676079E+02)
number of electron 86.9999855 magnetization 27.2044425
augmentation part 3.8083392 magnetization 24.5115233
Broyden mixing:
rms(total) = 0.21864E+01 rms(broyden)= 0.21835E+01
rms(prec ) = 0.22906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8450.97617567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.67488754
PAW double counting = 4241.86470567 -4221.46295229
entropy T*S EENTRO = -0.04557587
eigenvalues EBANDS = -1191.78694914
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.77478105 eV
energy without entropy = -65.72920518 energy(sigma->0) = -65.75958909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4363200E+02 (-0.6127406E+01)
number of electron 86.9999853 magnetization 23.6811076
augmentation part 3.6563001 magnetization 22.3899119
Broyden mixing:
rms(total) = 0.15070E+01 rms(broyden)= 0.15044E+01
rms(prec ) = 0.15839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8284
1.0400 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8536.99046036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.67888903
PAW double counting = 5512.67664137 -5492.57364152
entropy T*S EENTRO = 0.00904689
eigenvalues EBANDS = -1118.16453458
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.40678046 eV
energy without entropy = -109.41582735 energy(sigma->0) = -109.40979609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1638000E+02 (-0.1315448E+01)
number of electron 86.9999860 magnetization 19.9000514
augmentation part 3.5282615 magnetization 16.8744443
Broyden mixing:
rms(total) = 0.11409E+01 rms(broyden)= 0.11385E+01
rms(prec ) = 0.11766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
1.0684 1.0684 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8577.88833641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.94700744
PAW double counting = 6433.08129639 -6413.32737312
entropy T*S EENTRO = 0.01027228
eigenvalues EBANDS = -1082.56692250
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.78677721 eV
energy without entropy = -125.79704949 energy(sigma->0) = -125.79020130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2122136E+02 (-0.8282320E+00)
number of electron 86.9999858 magnetization 15.7716311
augmentation part 3.5731136 magnetization 12.7731395
Broyden mixing:
rms(total) = 0.62147E+00 rms(broyden)= 0.62118E+00
rms(prec ) = 0.65310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.0285 1.2084 0.6509 0.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8599.54304306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.02165336
PAW double counting = 7083.33502091 -7063.32520047
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1067.45964823
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.00814087 eV
energy without entropy = -147.01393878 energy(sigma->0) = -147.01007351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2035600E+02 (-0.9711145E+00)
number of electron 86.9999858 magnetization 13.7017761
augmentation part 3.5736635 magnetization 10.8322440
Broyden mixing:
rms(total) = 0.35252E+00 rms(broyden)= 0.35238E+00
rms(prec ) = 0.37104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.0967 1.3353 0.4980 0.7141 0.7141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8624.06114380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.67364511
PAW double counting = 7564.02491004 -7543.94350918
entropy T*S EENTRO = 0.00247011
eigenvalues EBANDS = -1049.01779013
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.36413914 eV
energy without entropy = -167.36660924 energy(sigma->0) = -167.36496251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.6238907E+01 (-0.2457162E+00)
number of electron 86.9999856 magnetization 12.8025209
augmentation part 3.5685166 magnetization 11.5464647
Broyden mixing:
rms(total) = 0.78732E+00 rms(broyden)= 0.78411E+00
rms(prec ) = 0.84553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9458
2.1098 1.3169 0.6447 0.6447 0.6380 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8631.67034512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.44141534
PAW double counting = 7583.79804636 -7563.73524635
entropy T*S EENTRO = -0.01911159
eigenvalues EBANDS = -1043.37508312
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.60304576 eV
energy without entropy = -173.58393417 energy(sigma->0) = -173.59667523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1077120E+01 (-0.8110182E-01)
number of electron 86.9999859 magnetization 9.7768374
augmentation part 3.5359927 magnetization 7.3774448
Broyden mixing:
rms(total) = 0.25230E+00 rms(broyden)= 0.24957E+00
rms(prec ) = 0.25609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
2.0034 2.0034 0.7103 0.7103 0.7202 0.7202 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8631.11049565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.64082754
PAW double counting = 7581.52794785 -7561.44205022
entropy T*S EENTRO = -0.04228229
eigenvalues EBANDS = -1044.21139209
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.68016615 eV
energy without entropy = -174.63788387 energy(sigma->0) = -174.66607206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.6115941E+01 (-0.2087513E+00)
number of electron 86.9999857 magnetization 7.2957223
augmentation part 3.5476441 magnetization 5.5648564
Broyden mixing:
rms(total) = 0.33496E+00 rms(broyden)= 0.33414E+00
rms(prec ) = 0.36285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.4120 2.4120 1.0640 0.8475 0.8475 0.6301 0.6301 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8630.67405696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.46237096
PAW double counting = 7496.92561730 -7476.75100738
entropy T*S EENTRO = -0.04586433
eigenvalues EBANDS = -1045.67044565
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.79610735 eV
energy without entropy = -180.75024303 energy(sigma->0) = -180.78081925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.3336504E+01 (-0.5219344E+00)
number of electron 86.9999859 magnetization 7.1936254
augmentation part 3.5225719 magnetization 6.2378290
Broyden mixing:
rms(total) = 0.67240E+00 rms(broyden)= 0.67045E+00
rms(prec ) = 0.69857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
2.4329 2.4329 1.0577 0.8341 0.8341 0.6350 0.6350 0.3471 0.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8631.12033775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.12503998
PAW double counting = 7442.68605962 -7422.48650242
entropy T*S EENTRO = 0.02707161
eigenvalues EBANDS = -1046.32122116
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.13261142 eV
energy without entropy = -184.15968303 energy(sigma->0) = -184.14163529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1215324E+00 (-0.1163432E-01)
number of electron 86.9999858 magnetization 7.0887469
augmentation part 3.5233731 magnetization 6.1462407
Broyden mixing:
rms(total) = 0.64010E+00 rms(broyden)= 0.64004E+00
rms(prec ) = 0.66644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9363
2.4378 2.4378 1.0561 0.8352 0.8352 0.6339 0.6339 0.3465 0.0731 0.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8631.03222560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.13692431
PAW double counting = 7440.41423255 -7420.21229835
entropy T*S EENTRO = 0.00892635
eigenvalues EBANDS = -1046.52698178
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.25414382 eV
energy without entropy = -184.26307017 energy(sigma->0) = -184.25711927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1537863E+00 (-0.1513198E-01)
number of electron 86.9999858 magnetization 7.0373451
augmentation part 3.5220024 magnetization 6.0934362
Broyden mixing:
rms(total) = 0.61746E+00 rms(broyden)= 0.61745E+00
rms(prec ) = 0.64411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
2.4625 2.4625 1.0666 0.8251 0.8251 0.6708 0.6187 0.3416 0.2853 0.2563
0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8630.96027574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.14239682
PAW double counting = 7439.53778519 -7419.33362640
entropy T*S EENTRO = 0.00585753
eigenvalues EBANDS = -1046.75734625
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.40793014 eV
energy without entropy = -184.41378767 energy(sigma->0) = -184.40988265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1805209E+00 (-0.4975121E-01)
number of electron 86.9999858 magnetization 6.5119363
augmentation part 3.5250490 magnetization 5.5662584
Broyden mixing:
rms(total) = 0.62626E+00 rms(broyden)= 0.62626E+00
rms(prec ) = 0.65347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
2.4404 2.4404 1.0833 0.8389 0.8389 0.6468 0.6468 0.4836 0.4836 0.3693
0.3691 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8631.07643923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.14357788
PAW double counting = 7439.42110940 -7419.21617478
entropy T*S EENTRO = 0.00739004
eigenvalues EBANDS = -1046.46415126
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.22740924 eV
energy without entropy = -184.23479928 energy(sigma->0) = -184.22987259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.2405301E-01 (-0.1729487E+00)
number of electron 86.9999859 magnetization 4.6515598
augmentation part 3.5261302 magnetization 3.7004585
Broyden mixing:
rms(total) = 0.54096E+00 rms(broyden)= 0.54095E+00
rms(prec ) = 0.57020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.9962 2.1157 0.8672 0.8672 1.2115 0.8444 0.8444 0.6350 0.5818 0.4932
0.4932 0.3240 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8633.03697082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.21042717
PAW double counting = 7452.61853080 -7432.42786540
entropy T*S EENTRO = 0.00644481
eigenvalues EBANDS = -1044.53120152
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.20335623 eV
energy without entropy = -184.20980105 energy(sigma->0) = -184.20550450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1447733E+01 (-0.1329759E+00)
number of electron 86.9999859 magnetization 3.1816898
augmentation part 3.5233282 magnetization 2.2352831
Broyden mixing:
rms(total) = 0.33470E+00 rms(broyden)= 0.33468E+00
rms(prec ) = 0.36677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
3.9203 1.8657 1.4813 1.0571 1.0571 0.3979 0.6312 0.6312 0.8070 0.8070
0.7262 0.6241 0.4606 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8635.86777162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.35095481
PAW double counting = 7441.31013549 -7421.12419458
entropy T*S EENTRO = 0.00579808
eigenvalues EBANDS = -1042.28329003
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.65108914 eV
energy without entropy = -185.65688722 energy(sigma->0) = -185.65302183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.6100221E+00 (-0.1218758E+00)
number of electron 86.9999859 magnetization 2.5585756
augmentation part 3.5236454 magnetization 1.6150880
Broyden mixing:
rms(total) = 0.25678E+00 rms(broyden)= 0.25674E+00
rms(prec ) = 0.28715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
4.5737 1.7346 1.7346 1.1705 1.1705 0.4006 0.7317 0.7317 0.9353 0.7629
0.6079 0.6079 0.6204 0.5057 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8638.05988232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.83081503
PAW double counting = 7420.71530186 -7400.53062632
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.17979607
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.26111120 eV
energy without entropy = -186.26690910 energy(sigma->0) = -186.26304383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9969248E-01 (-0.3774076E+00)
number of electron 86.9999859 magnetization 2.1366095
augmentation part 3.5266010 magnetization 1.1938520
Broyden mixing:
rms(total) = 0.21973E+00 rms(broyden)= 0.21968E+00
rms(prec ) = 0.24771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
5.1174 1.8828 1.3275 1.3275 1.5879 0.4011 0.7967 0.7967 0.8394 0.8394
0.5972 0.5972 0.6656 0.6387 0.4773 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8639.18152505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.68993313
PAW double counting = 7399.98868006 -7379.80481824
entropy T*S EENTRO = 0.00580611
eigenvalues EBANDS = -1038.81677343
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.16141872 eV
energy without entropy = -186.16722482 energy(sigma->0) = -186.16335408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1994528E+00 (-0.1563118E+00)
number of electron 86.9999859 magnetization 1.7917504
augmentation part 3.5268779 magnetization 0.8505501
Broyden mixing:
rms(total) = 0.19744E+00 rms(broyden)= 0.19742E+00
rms(prec ) = 0.22396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
5.5212 1.9903 1.6844 1.6844 1.4856 0.4012 0.9239 0.9239 0.7320 0.7320
0.6665 0.6665 0.7277 0.7277 0.5913 0.4925 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.07849472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.37428887
PAW double counting = 7384.73944690 -7364.54040955
entropy T*S EENTRO = 0.00672712
eigenvalues EBANDS = -1037.81970887
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.36087155 eV
energy without entropy = -186.36759866 energy(sigma->0) = -186.36311392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.7144663E+00 (-0.1910456E+00)
number of electron 86.9999859 magnetization 1.5786135
augmentation part 3.5277517 magnetization 0.6355242
Broyden mixing:
rms(total) = 0.18497E+00 rms(broyden)= 0.18495E+00
rms(prec ) = 0.21070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1828
5.7444 1.9972 1.8155 1.8155 1.4489 1.0070 1.0070 0.4012 0.7488 0.7488
0.7311 0.7311 0.6261 0.6261 0.3215 0.5338 0.5338 0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8641.45045668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.82780164
PAW double counting = 7375.29136362 -7355.02522289
entropy T*S EENTRO = 0.01850008
eigenvalues EBANDS = -1036.26566973
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.64640525 eV
energy without entropy = -185.66490533 energy(sigma->0) = -185.65257194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.3536227E+00 (-0.1136649E-01)
number of electron 86.9999859 magnetization 1.4076547
augmentation part 3.5283152 magnetization 0.4630849
Broyden mixing:
rms(total) = 0.13871E+00 rms(broyden)= 0.13867E+00
rms(prec ) = 0.15715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
5.9910 2.1158 2.1158 2.0073 1.4368 1.0557 1.0557 0.4012 0.7438 0.7438
0.7428 0.7428 0.5967 0.5967 0.6402 0.6402 0.3216 0.5979 0.4898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.41818022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49999490
PAW double counting = 7377.62190484 -7357.38227729
entropy T*S EENTRO = 0.00360218
eigenvalues EBANDS = -1035.28235110
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.00002797 eV
energy without entropy = -186.00363015 energy(sigma->0) = -186.00122869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2667640E+00 (-0.1115891E-01)
number of electron 86.9999859 magnetization 1.3385168
augmentation part 3.5275295 magnetization 0.3956574
Broyden mixing:
rms(total) = 0.16089E+00 rms(broyden)= 0.15978E+00
rms(prec ) = 0.16855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
6.1061 2.0516 2.0516 1.9286 1.6372 0.4012 0.9944 0.9944 0.8712 0.8712
0.6969 0.6969 0.6177 0.6177 0.6265 0.6265 0.5928 0.3216 0.4803 0.4303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8643.25606865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.69097186
PAW double counting = 7376.93990435 -7356.67331549
entropy T*S EENTRO = -0.03870618
eigenvalues EBANDS = -1034.35332856
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.73326396 eV
energy without entropy = -185.69455778 energy(sigma->0) = -185.72036190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.4891546E+00 (-0.5740037E-02)
number of electron 86.9999859 magnetization 1.4147512
augmentation part 3.5282493 magnetization 0.4725651
Broyden mixing:
rms(total) = 0.25272E+00 rms(broyden)= 0.25235E+00
rms(prec ) = 0.27411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
6.1051 2.1965 2.1965 1.8928 1.8928 0.9987 0.9987 0.4012 0.7636 0.7636
0.9767 0.9767 0.3216 0.6044 0.6044 0.6117 0.6117 0.6156 0.6156 0.4859
0.6346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.98740418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.10308646
PAW double counting = 7373.99833002 -7353.71454533
entropy T*S EENTRO = -0.04929388
eigenvalues EBANDS = -1034.55156120
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.24410939 eV
energy without entropy = -185.19481551 energy(sigma->0) = -185.22767810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.8332441E+00 (-0.6339017E-02)
number of electron 86.9999859 magnetization 1.3317438
augmentation part 3.5300096 magnetization 0.3885873
Broyden mixing:
rms(total) = 0.15580E+00 rms(broyden)= 0.15575E+00
rms(prec ) = 0.16836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
6.1850 2.3729 2.3729 1.9465 1.9465 0.4012 0.9409 0.9409 0.7782 0.7782
0.9654 0.9654 0.7237 0.7237 0.3216 0.6440 0.6440 0.6380 0.6380 0.4898
0.5811 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8641.81366763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.79649178
PAW double counting = 7372.23762836 -7351.92364999
entropy T*S EENTRO = -0.04315114
eigenvalues EBANDS = -1035.62179544
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.41086534 eV
energy without entropy = -184.36771420 energy(sigma->0) = -184.39648162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.7099284E+00 (-0.7661087E-02)
number of electron 86.9999858 magnetization 1.3131279
augmentation part 3.5295346 magnetization 0.3695845
Broyden mixing:
rms(total) = 0.24191E+00 rms(broyden)= 0.24182E+00
rms(prec ) = 0.26360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
6.2078 2.4081 2.4081 1.9840 1.9840 0.4012 0.9464 0.9464 0.8157 0.8157
0.9700 0.9700 0.7535 0.7535 0.6341 0.6341 0.6368 0.6368 0.6061 0.5023
0.5023 0.3216 0.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.31366274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.43853190
PAW double counting = 7376.76893849 -7356.43331048
entropy T*S EENTRO = -0.05041614
eigenvalues EBANDS = -1035.06829664
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.70093690 eV
energy without entropy = -183.65052075 energy(sigma->0) = -183.68413151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.2663731E+00 (-0.6168167E-03)
number of electron 86.9999858 magnetization 1.3109653
augmentation part 3.5289387 magnetization 0.3668911
Broyden mixing:
rms(total) = 0.24619E+00 rms(broyden)= 0.24619E+00
rms(prec ) = 0.26788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
6.2005 2.3981 2.3981 2.0013 2.0013 0.6434 0.9464 0.9464 0.4012 0.8008
0.8008 0.9581 0.9581 0.7730 0.7730 0.6346 0.6346 0.3216 0.6356 0.6356
0.6108 0.4838 0.5254 0.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.45119713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.68971776
PAW double counting = 7378.26370923 -7357.92172998
entropy T*S EENTRO = -0.05045545
eigenvalues EBANDS = -1034.92188697
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.43456383 eV
energy without entropy = -183.38410839 energy(sigma->0) = -183.41774535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.7443968E+00 (-0.1795919E-02)
number of electron 86.9999858 magnetization 1.2998287
augmentation part 3.5291857 magnetization 0.3562935
Broyden mixing:
rms(total) = 0.23615E+00 rms(broyden)= 0.23614E+00
rms(prec ) = 0.25799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
6.2328 2.0289 2.3614 2.3614 2.0366 2.0366 0.4012 0.9683 0.9683 0.7936
0.7936 1.0432 0.8020 0.8020 0.8823 0.3216 0.6211 0.6211 0.6317 0.6317
0.6387 0.5658 0.4898 0.5292 0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.35308962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.00703901
PAW double counting = 7375.84876166 -7355.53427166
entropy T*S EENTRO = -0.05020913
eigenvalues EBANDS = -1035.05446963
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.17896066 eV
energy without entropy = -184.12875153 energy(sigma->0) = -184.16222428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.9717424E+00 (-0.5889941E-02)
number of electron 86.9999858 magnetization 1.1933206
augmentation part 3.5296397 magnetization 0.2505328
Broyden mixing:
rms(total) = 0.18740E+00 rms(broyden)= 0.18736E+00
rms(prec ) = 0.20454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
6.4561 3.7532 2.3940 2.3940 2.1621 2.1621 0.4012 0.9793 0.9793 0.7782
0.7782 1.0582 0.8442 0.8442 0.8913 0.8913 0.3216 0.6401 0.6401 0.7024
0.6112 0.6112 0.4866 0.5992 0.5561 0.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.01928152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.11633761
PAW double counting = 7371.35813907 -7351.07211166
entropy T*S EENTRO = -0.04691776
eigenvalues EBANDS = -1035.44414755
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.15070309 eV
energy without entropy = -185.10378533 energy(sigma->0) = -185.13506384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2968674E+01 (-0.3026947E+00)
number of electron 86.9999638 magnetization 1.1699500
augmentation part 3.5256905 magnetization 0.2334192
Broyden mixing:
rms(total) = 0.17676E+00 rms(broyden)= 0.17429E+00
rms(prec ) = 0.19608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
6.5192 3.9146 2.2842 2.2842 2.1211 2.1211 0.4012 0.9803 0.9803 1.1166
1.1166 0.7792 0.7792 0.8347 0.8347 0.8587 0.6433 0.6433 0.3216 0.5739
0.5739 0.6102 0.6102 0.6504 0.4869 0.5675 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.88670851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.80188890
PAW double counting = 7362.95016953 -7342.76133179
entropy T*S EENTRO = 0.02448608
eigenvalues EBANDS = -1037.20515974
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.11937683 eV
energy without entropy = -188.14386291 energy(sigma->0) = -188.12753885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1920287E+00 (-0.9796126E-01)
number of electron 86.9999859 magnetization 1.0847206
augmentation part 3.5275538 magnetization 0.1474056
Broyden mixing:
rms(total) = 0.11997E+00 rms(broyden)= 0.11995E+00
rms(prec ) = 0.13582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
6.7488 4.3105 2.2800 2.2800 2.1211 2.1211 0.4012 0.9927 0.9927 1.2183
1.0457 1.0457 0.7736 0.7736 0.8241 0.8241 0.6322 0.6322 0.6624 0.5978
0.5978 0.4869 0.5413 0.5413 0.3216 0.4927 0.4927 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8641.17659360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.83296835
PAW double counting = 7362.34258806 -7342.14930204
entropy T*S EENTRO = 0.00804218
eigenvalues EBANDS = -1036.74232983
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.92734817 eV
energy without entropy = -187.93539035 energy(sigma->0) = -187.93002889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.6770602E+00 (-0.3096111E+00)
number of electron 86.9999859 magnetization 1.0829951
augmentation part 3.5184257 magnetization 0.1551013
Broyden mixing:
rms(total) = 0.19596E+00 rms(broyden)= 0.19589E+00
rms(prec ) = 0.21435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
6.7534 4.3247 2.2835 2.2835 2.1054 2.1054 1.3037 0.9930 0.9930 0.4012
1.0313 1.0313 0.7732 0.7732 0.8105 0.8105 0.6339 0.6339 0.6659 0.5955
0.5955 0.3216 0.5376 0.5376 0.4864 0.4791 0.4791 0.4160 0.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8641.53876498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.67544444
PAW double counting = 7363.96325640 -7343.77428153
entropy T*S EENTRO = 0.00826375
eigenvalues EBANDS = -1036.89560517
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.60440837 eV
energy without entropy = -188.61267212 energy(sigma->0) = -188.60716295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.2940051E+00 (-0.2148443E+00)
number of electron 86.9999858 magnetization 1.0831600
augmentation part 3.5231474 magnetization 0.1505906
Broyden mixing:
rms(total) = 0.15697E+00 rms(broyden)= 0.15694E+00
rms(prec ) = 0.17546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
6.7571 4.3278 2.2783 2.2783 2.1051 2.1051 1.3417 0.9929 0.9929 0.4012
1.0223 1.0223 0.7743 0.7743 0.8132 0.8132 0.6328 0.6328 0.6652 0.5967
0.5967 0.4865 0.5414 0.5414 0.3216 0.5060 0.5060 0.0738 0.3763 0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8641.55943930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68455700
PAW double counting = 7363.87596440 -7343.68673106
entropy T*S EENTRO = 0.02249586
eigenvalues EBANDS = -1036.60452888
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.31040326 eV
energy without entropy = -188.33289912 energy(sigma->0) = -188.31790188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.4551673E-02 (-0.1066799E-01)
number of electron 86.9999859 magnetization 1.0788773
augmentation part 3.5249530 magnetization 0.1445086
Broyden mixing:
rms(total) = 0.15163E+00 rms(broyden)= 0.15162E+00
rms(prec ) = 0.16996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
6.7546 4.3205 2.3240 2.3240 2.0874 2.0874 1.2940 0.9921 0.9921 0.4012
1.0138 1.0138 0.7708 0.7708 0.7998 0.7998 0.6378 0.6378 0.6752 0.5993
0.5993 0.5428 0.5428 0.4874 0.4877 0.4877 0.3216 0.3882 0.2172 0.2172
0.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8641.57193260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68565378
PAW double counting = 7364.01901963 -7343.82969635
entropy T*S EENTRO = 0.02228744
eigenvalues EBANDS = -1036.58846221
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.30585159 eV
energy without entropy = -188.32813903 energy(sigma->0) = -188.31328073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.4722875E+00 (-0.2884558E+00)
number of electron 86.9999859 magnetization 1.0724826
augmentation part 3.5268956 magnetization 0.1358427
Broyden mixing:
rms(total) = 0.76201E-01 rms(broyden)= 0.74615E-01
rms(prec ) = 0.78711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
6.8329 4.2388 2.4879 2.4879 2.2332 2.2332 1.2918 0.4012 0.9273 0.9273
0.8539 0.8539 0.6968 0.6968 0.8376 0.8376 0.8099 0.8099 0.6424 0.6424
0.5879 0.5879 0.6897 0.6380 0.6380 0.5532 0.4844 0.3216 0.4069 0.2180
0.2180 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8641.78836990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.84328738
PAW double counting = 7365.32252712 -7345.12127312
entropy T*S EENTRO = -0.02460340
eigenvalues EBANDS = -1036.02241091
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.83356411 eV
energy without entropy = -187.80896072 energy(sigma->0) = -187.82536298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.2099773E+00 (-0.2537649E-01)
number of electron 86.9999859 magnetization 1.0716116
augmentation part 3.5285205 magnetization 0.1335823
Broyden mixing:
rms(total) = 0.12883E+00 rms(broyden)= 0.12836E+00
rms(prec ) = 0.14203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
6.8658 4.4040 3.0095 2.3003 2.3003 2.3515 0.4012 1.2669 0.9082 0.9082
0.9558 0.9558 0.9600 0.9600 0.8101 0.8101 0.6475 0.6475 0.9030 0.6138
0.6138 0.6231 0.6231 0.6272 0.5563 0.5563 0.5518 0.4899 0.3216 0.4053
0.2148 0.2148 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8641.18228433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93365066
PAW double counting = 7366.63498714 -7346.41548050
entropy T*S EENTRO = -0.03807687
eigenvalues EBANDS = -1036.51366167
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.62358686 eV
energy without entropy = -187.58550998 energy(sigma->0) = -187.61089456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.3558803E+00 (-0.2627826E-01)
number of electron 86.9999859 magnetization 1.0606534
augmentation part 3.5290261 magnetization 0.1228482
Broyden mixing:
rms(total) = 0.32136E-01 rms(broyden)= 0.31377E-01
rms(prec ) = 0.33740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
6.8685 4.4885 3.1968 2.2698 2.2698 2.2224 0.4012 1.2015 1.2015 0.9259
0.9259 1.0284 1.0284 0.8787 0.8787 0.8404 0.8404 0.6233 0.6233 0.6068
0.6068 0.5873 0.5873 0.6488 0.6488 0.5937 0.5937 0.5366 0.4858 0.3216
0.3676 0.2157 0.2157 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.72816667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.67020545
PAW double counting = 7366.48869957 -7346.27849116
entropy T*S EENTRO = -0.02158823
eigenvalues EBANDS = -1037.06740479
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.97946711 eV
energy without entropy = -187.95787888 energy(sigma->0) = -187.97227103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4044438E-01 (-0.4547734E-02)
number of electron 86.9999859 magnetization 1.0447952
augmentation part 3.5291403 magnetization 0.1073499
Broyden mixing:
rms(total) = 0.90097E-01 rms(broyden)= 0.89951E-01
rms(prec ) = 0.10042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
6.8876 4.5738 3.3127 2.3011 2.3011 2.1519 1.5054 1.5054 0.4012 0.9297
0.9297 0.8233 0.8233 0.8945 0.8945 0.9137 0.9137 0.6802 0.6802 0.6703
0.6703 0.6214 0.6214 0.6306 0.6306 0.6022 0.5667 0.4902 0.4807 0.4807
0.3216 0.3893 0.2158 0.2158 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.75223496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.60142124
PAW double counting = 7366.57102241 -7346.36144790
entropy T*S EENTRO = -0.03316234
eigenvalues EBANDS = -1037.00278865
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.01991149 eV
energy without entropy = -187.98674915 energy(sigma->0) = -188.00885737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2455570E+00 (-0.4565805E-01)
number of electron 86.9999859 magnetization 1.0345072
augmentation part 3.5278492 magnetization 0.0988509
Broyden mixing:
rms(total) = 0.45423E-01 rms(broyden)= 0.44287E-01
rms(prec ) = 0.48350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
6.9063 4.6204 3.3649 2.2914 2.2914 2.1296 1.6049 1.6049 0.4012 0.9343
0.9343 0.9462 0.9462 0.7867 0.7867 0.7245 0.7245 0.9181 0.9181 0.6572
0.6572 0.6208 0.6208 0.6261 0.6261 0.5939 0.5789 0.4890 0.4879 0.4879
0.4407 0.3216 0.2158 0.2158 0.3406 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.65012537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49420620
PAW double counting = 7365.74647758 -7345.54592541
entropy T*S EENTRO = -0.00908213
eigenvalues EBANDS = -1037.25829807
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.26546848 eV
energy without entropy = -188.25638636 energy(sigma->0) = -188.26244111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1917396E+00 (-0.3566760E-01)
number of electron 86.9999859 magnetization 1.0337526
augmentation part 3.5260826 magnetization 0.1005079
Broyden mixing:
rms(total) = 0.10300E+00 rms(broyden)= 0.10268E+00
rms(prec ) = 0.11388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
6.8953 4.6293 3.4033 2.2684 2.2684 2.1558 1.5904 1.5904 0.4012 0.9453
0.9453 0.7967 0.7967 0.6842 0.6842 0.9171 0.9171 0.8995 0.8995 0.6501
0.6501 0.6264 0.6264 0.6476 0.6476 0.5135 0.5135 0.5960 0.5598 0.4894
0.4757 0.4757 0.3216 0.3784 0.2157 0.2157 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.69540556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43349895
PAW double counting = 7365.22793813 -7345.03258977
entropy T*S EENTRO = 0.00959365
eigenvalues EBANDS = -1037.35752219
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.45720808 eV
energy without entropy = -188.46680173 energy(sigma->0) = -188.46040596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1326449E-01 (-0.1390439E-02)
number of electron 86.9999859 magnetization 1.0329059
augmentation part 3.5257516 magnetization 0.1000952
Broyden mixing:
rms(total) = 0.11105E+00 rms(broyden)= 0.11102E+00
rms(prec ) = 0.12322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
6.8935 4.6440 3.5636 2.2314 2.2314 2.1163 1.6468 1.6468 0.4012 0.9414
0.9414 0.7449 0.7449 0.8367 0.8367 0.9673 0.9673 0.6693 0.6693 0.7023
0.7023 0.7885 0.7885 0.6190 0.6190 0.6243 0.6243 0.6082 0.5091 0.5091
0.5695 0.4879 0.3216 0.4157 0.3655 0.2158 0.2158 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.73208642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43753955
PAW double counting = 7365.20084185 -7345.00575865
entropy T*S EENTRO = 0.01267910
eigenvalues EBANDS = -1037.34096671
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.47047257 eV
energy without entropy = -188.48315167 energy(sigma->0) = -188.47469894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1183840E+00 (-0.1658841E-01)
number of electron 86.9999859 magnetization 1.0325907
augmentation part 3.5239230 magnetization 0.1015454
Broyden mixing:
rms(total) = 0.14227E+00 rms(broyden)= 0.14224E+00
rms(prec ) = 0.15759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
6.8945 4.6447 3.5614 2.2322 2.2322 2.1064 1.6481 1.6481 0.4012 0.9437
0.9437 0.7376 0.7376 0.9721 0.9721 0.8349 0.8349 0.6668 0.6668 0.7856
0.7856 0.7025 0.7025 0.6187 0.6187 0.6248 0.6248 0.6083 0.5701 0.5107
0.5107 0.4878 0.0573 0.3216 0.4153 0.3658 0.2158 0.2158 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.70304932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.41593201
PAW double counting = 7365.12208540 -7344.92689562
entropy T*S EENTRO = 0.02212573
eigenvalues EBANDS = -1037.47633352
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.58885660 eV
energy without entropy = -188.61098233 energy(sigma->0) = -188.59623184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.2291359E-01 (-0.2219905E-02)
number of electron 86.9999859 magnetization 1.0331455
augmentation part 3.5241447 magnetization 0.1020265
Broyden mixing:
rms(total) = 0.13748E+00 rms(broyden)= 0.13748E+00
rms(prec ) = 0.15241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
6.8908 4.6462 3.5635 2.2295 2.2295 2.1890 1.6260 1.6260 0.9481 0.9481
0.4012 0.7833 0.7833 0.9573 0.9573 0.8352 0.8352 0.3117 0.6665 0.6665
0.7980 0.7980 0.7052 0.7052 0.6186 0.6186 0.6246 0.6246 0.5946 0.5755
0.5048 0.5048 0.4879 0.3216 0.4175 0.3634 0.2158 0.2158 0.1439 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.68132774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.41703470
PAW double counting = 7364.95630698 -7344.76106206
entropy T*S EENTRO = 0.02072989
eigenvalues EBANDS = -1037.47490349
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.56594301 eV
energy without entropy = -188.58667290 energy(sigma->0) = -188.57285297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9835680E-02 (-0.1027787E-02)
number of electron 86.9999859 magnetization 1.0326235
augmentation part 3.5244667 magnetization 0.1012721
Broyden mixing:
rms(total) = 0.13432E+00 rms(broyden)= 0.13432E+00
rms(prec ) = 0.14896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
6.8899 4.6529 3.5892 2.2264 2.2264 2.1825 1.6178 1.6178 0.9522 0.9522
0.8567 0.8567 0.4012 0.5146 0.9609 0.9609 0.8393 0.8393 0.6684 0.6684
0.8020 0.8020 0.7080 0.7080 0.6194 0.6194 0.6215 0.6215 0.6052 0.5674
0.4882 0.5002 0.5002 0.3216 0.4161 0.3612 0.2158 0.2158 0.1439 0.2522
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.66264756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.41529783
PAW double counting = 7364.97526109 -7344.77992292
entropy T*S EENTRO = 0.01989992
eigenvalues EBANDS = -1037.48127440
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.55610733 eV
energy without entropy = -188.57600725 energy(sigma->0) = -188.56274064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.1090554E-02 (-0.3232112E-03)
number of electron 86.9999859 magnetization 1.0327018
augmentation part 3.5245404 magnetization 0.1013466
Broyden mixing:
rms(total) = 0.13234E+00 rms(broyden)= 0.13234E+00
rms(prec ) = 0.14673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
6.8908 4.6508 3.5912 2.2271 2.2271 2.1590 1.6174 1.6174 0.9544 0.9544
0.8414 0.8414 0.4012 0.9675 0.9675 0.8376 0.8376 0.4130 0.6680 0.6680
0.8030 0.8030 0.7081 0.7081 0.2249 0.6191 0.6191 0.6191 0.6191 0.6131
0.5626 0.4883 0.5019 0.5019 0.3216 0.4130 0.3611 0.2158 0.2158 0.1439
0.2904 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.67900550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.41419712
PAW double counting = 7364.85748266 -7344.66211956
entropy T*S EENTRO = 0.01940897
eigenvalues EBANDS = -1037.46225918
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.55501677 eV
energy without entropy = -188.57442575 energy(sigma->0) = -188.56148643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.7779553E-02 (-0.1887210E-04)
number of electron 86.9999859 magnetization 1.0332336
augmentation part 3.5247446 magnetization 0.1016598
Broyden mixing:
rms(total) = 0.13127E+00 rms(broyden)= 0.13127E+00
rms(prec ) = 0.14555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
6.8856 4.6485 3.5940 2.2271 2.2271 2.2043 1.6035 1.6035 0.9549 0.9549
0.9016 0.9016 0.5870 0.5870 0.4012 0.9626 0.9626 0.8497 0.8497 0.6776
0.6776 0.8020 0.8020 0.7035 0.7035 0.6200 0.6200 0.6174 0.6174 0.6108
0.5731 0.5023 0.5023 0.4879 0.3544 0.3544 0.2158 0.2158 0.4107 0.3216
0.1439 0.3643 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.67102483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.41576386
PAW double counting = 7364.85280302 -7344.65751402
entropy T*S EENTRO = 0.01901029
eigenvalues EBANDS = -1037.46355426
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.54723722 eV
energy without entropy = -188.56624752 energy(sigma->0) = -188.55357399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1972122E-02 (-0.2554109E-03)
number of electron 86.9999859 magnetization 1.0331660
augmentation part 3.5246937 magnetization 0.1016163
Broyden mixing:
rms(total) = 0.13199E+00 rms(broyden)= 0.13199E+00
rms(prec ) = 0.14636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
6.8902 4.6470 3.6037 2.2323 2.2323 2.1383 1.5894 1.5894 0.9191 0.9191
0.9547 0.9547 0.6469 0.6469 0.4012 0.9848 0.9848 0.8497 0.8497 0.6792
0.6792 0.7976 0.7976 0.7010 0.7010 0.6198 0.6198 0.6172 0.6172 0.5997
0.5832 0.5023 0.5023 0.4879 0.3606 0.3606 0.2158 0.2158 0.3216 0.4037
0.3580 0.3580 0.1260 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.67006529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.41603525
PAW double counting = 7364.93219825 -7344.73712237
entropy T*S EENTRO = 0.01919234
eigenvalues EBANDS = -1037.46672623
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.54920934 eV
energy without entropy = -188.56840168 energy(sigma->0) = -188.55560679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5375515E-04 ( 0.4837735E-03)
number of electron 86.9999859 magnetization 1.0332612
augmentation part 3.5245918 magnetization 0.1018145
Broyden mixing:
rms(total) = 0.13206E+00 rms(broyden)= 0.13206E+00
rms(prec ) = 0.14644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
6.7943 4.6267 3.5375 2.2550 2.2550 1.3517 1.1033 1.1033 0.7631 0.7631
1.0893 1.0893 1.0186 1.0186 0.7323 0.7323 0.3596 0.7018 0.7018 0.6347
0.6347 0.6467 0.6467 0.3742 0.3742 0.0495 0.2166 0.2166 0.5916 0.5916
0.5883 0.5160 0.5160 0.1520 0.3808 0.3808 0.2388 0.3045 0.3045 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.66915960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.41607445
PAW double counting = 7364.88431100 -7344.68925797
entropy T*S EENTRO = 0.01920336
eigenvalues EBANDS = -1037.46771305
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.54926310 eV
energy without entropy = -188.56846646 energy(sigma->0) = -188.55566422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5887264E-02 ( 0.9844213E-03)
number of electron 86.9999859 magnetization 1.0345822
augmentation part 3.5247441 magnetization 0.1030080
Broyden mixing:
rms(total) = 0.13044E+00 rms(broyden)= 0.13044E+00
rms(prec ) = 0.14466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0331
6.7786 4.6302 3.5556 2.2582 2.2582 1.0821 1.0821 1.2524 1.2524 1.3639
1.0833 1.0833 0.3152 0.8180 0.8180 1.0138 1.0138 0.7016 0.7016 0.6339
0.6339 0.3975 0.3975 0.0633 0.1006 0.1715 0.1715 0.6429 0.6429 0.3470
0.3470 0.6036 0.6036 0.5765 0.5215 0.5215 0.4243 0.4243 0.3005 0.3216
0.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.66344039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.41684716
PAW double counting = 7364.48294834 -7344.28786458
entropy T*S EENTRO = 0.01874868
eigenvalues EBANDS = -1037.46789376
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.54337583 eV
energy without entropy = -188.56212452 energy(sigma->0) = -188.54962540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.8688405E-02 ( 0.6972564E-03)
number of electron 86.9999859 magnetization 1.0368497
augmentation part 3.5249872 magnetization 0.1050397
Broyden mixing:
rms(total) = 0.12834E+00 rms(broyden)= 0.12834E+00
rms(prec ) = 0.14232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
6.7679 4.5936 3.5789 2.2631 2.2631 1.3482 0.9872 1.2513 1.2513 1.2774
1.0596 1.0596 0.3278 0.8573 0.8573 1.0395 1.0395 0.6906 0.6906 0.4034
0.4034 0.6332 0.6332 0.1730 0.1730 0.0656 0.6397 0.6397 0.3982 0.3982
0.1516 0.1877 0.6034 0.5896 0.5896 0.5105 0.5105 0.4137 0.4137 0.4746
0.3205 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.64798892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.41639923
PAW double counting = 7364.09763831 -7343.90260922
entropy T*S EENTRO = 0.01799088
eigenvalues EBANDS = -1037.47339642
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.53468743 eV
energy without entropy = -188.55267831 energy(sigma->0) = -188.54068439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.2662284E-01 (-0.5612772E-03)
number of electron 86.9999859 magnetization 1.0365920
augmentation part 3.5252917 magnetization 0.1044039
Broyden mixing:
rms(total) = 0.12560E+00 rms(broyden)= 0.12560E+00
rms(prec ) = 0.13934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
6.7748 4.4571 3.5574 2.3000 2.3000 0.9516 0.7947 0.7947 1.2473 1.2473
1.2763 1.0553 1.0553 0.8727 0.8727 1.0379 1.0379 0.2852 0.2852 0.6464
0.6464 0.6978 0.6978 0.3161 0.3161 0.6489 0.6489 0.0666 0.4473 0.4473
0.6076 0.6076 0.1738 0.1738 0.3783 0.3783 0.5236 0.5236 0.2751 0.3360
0.5383 0.4474 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.58740111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.42107831
PAW double counting = 7363.66015151 -7343.46550990
entropy T*S EENTRO = 0.01673391
eigenvalues EBANDS = -1037.51039602
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.50806459 eV
energy without entropy = -188.52479850 energy(sigma->0) = -188.51364256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.7668966E-01 (-0.1084638E-01)
number of electron 86.9999859 magnetization 1.0345541
augmentation part 3.5261187 magnetization 0.1013238
Broyden mixing:
rms(total) = 0.11189E+00 rms(broyden)= 0.11188E+00
rms(prec ) = 0.12429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
6.7893 4.5092 3.5561 2.3126 2.3126 1.3564 0.9644 1.1223 1.1223 0.8115
0.8115 0.3881 1.0421 1.0421 1.1804 1.1251 1.1251 0.8990 0.8990 0.7234
0.7234 0.6313 0.6313 0.6435 0.6435 0.3020 0.3020 0.0658 0.1342 0.4298
0.4298 0.3539 0.3539 0.2572 0.2572 0.2337 0.2917 0.6004 0.6004 0.5101
0.5101 0.4161 0.5371 0.5371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.49462925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43516347
PAW double counting = 7363.47628718 -7343.28210087
entropy T*S EENTRO = 0.01146989
eigenvalues EBANDS = -1037.53484405
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.43137492 eV
energy without entropy = -188.44284482 energy(sigma->0) = -188.43519822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.1264090E+00 (-0.2318504E-01)
number of electron 86.9999859 magnetization 0.9895292
augmentation part 3.5273483 magnetization 0.0548307
Broyden mixing:
rms(total) = 0.76261E-01 rms(broyden)= 0.76166E-01
rms(prec ) = 0.84389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9363
5.1937 4.6917 2.0832 2.0832 1.1080 1.1080 1.2703 1.2703 1.0217 1.0217
0.3839 1.1449 1.0803 1.0803 0.9925 0.9083 0.2557 0.2557 0.7181 0.7181
0.7527 0.7527 0.5806 0.5806 0.6752 0.6241 0.6241 0.0611 0.1617 0.1617
0.5563 0.5563 0.3706 0.3706 0.4618 0.4618 0.4215 0.2719 0.3212 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.44222110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.46868115
PAW double counting = 7364.29489366 -7344.09759056
entropy T*S EENTRO = -0.00038010
eigenvalues EBANDS = -1037.48562767
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.30496593 eV
energy without entropy = -188.30458582 energy(sigma->0) = -188.30483923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.4620545E-01 (-0.4052550E-02)
number of electron 86.9999859 magnetization 0.9933178
augmentation part 3.5275842 magnetization 0.0578167
Broyden mixing:
rms(total) = 0.74637E-01 rms(broyden)= 0.74629E-01
rms(prec ) = 0.83227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9458
5.2992 5.2201 2.0757 2.0757 1.1474 1.1474 1.3591 1.3591 1.0571 1.0571
0.3807 1.1634 1.0514 1.0514 1.0099 0.2561 0.2561 0.7238 0.7238 0.5923
0.5923 0.7968 0.7968 0.7422 0.7422 0.6302 0.6302 0.0610 0.1575 0.1575
0.5585 0.5585 0.3721 0.3721 0.4547 0.4547 0.2366 0.2977 0.3178 0.4201
0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.51571756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49708808
PAW double counting = 7365.40101379 -7345.20506531
entropy T*S EENTRO = -0.00108387
eigenvalues EBANDS = -1037.39227432
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.25876048 eV
energy without entropy = -188.25767661 energy(sigma->0) = -188.25839919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2046842E+00 (-0.2158651E-01)
number of electron 86.9999859 magnetization 0.9939745
augmentation part 3.5279995 magnetization 0.0569678
Broyden mixing:
rms(total) = 0.61160E-01 rms(broyden)= 0.61118E-01
rms(prec ) = 0.67911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
5.2196 4.4828 2.1323 2.1323 1.2779 1.2779 0.9951 0.9951 0.9602 1.0436
1.0436 1.1558 1.0542 1.0542 0.2405 1.0081 0.0888 0.7215 0.7215 0.6009
0.6009 0.7935 0.7935 0.7668 0.7668 0.3111 0.3111 0.0626 0.6155 0.6155
0.1769 0.1769 0.5637 0.5637 0.3856 0.3856 0.4619 0.4619 0.2984 0.3148
0.4408 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.42366710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.62448828
PAW double counting = 7367.50457811 -7347.30134550
entropy T*S EENTRO = -0.00734835
eigenvalues EBANDS = -1037.40806039
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.05407624 eV
energy without entropy = -188.04672789 energy(sigma->0) = -188.05162679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.8534909E-01 (-0.7204934E-02)
number of electron 86.9999859 magnetization 0.9937230
augmentation part 3.5283261 magnetization 0.0559996
Broyden mixing:
rms(total) = 0.36055E-01 rms(broyden)= 0.35904E-01
rms(prec ) = 0.39365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
4.9063 5.2416 2.1400 2.1400 1.1338 1.1338 1.3393 1.3393 1.0074 1.0074
1.1824 1.0696 1.0696 0.2568 0.3196 0.3196 0.9992 0.5071 0.5071 0.7223
0.7223 0.8641 0.8641 0.5782 0.5782 0.0616 0.1597 0.1597 0.6551 0.6551
0.6334 0.6334 0.1904 0.5528 0.5528 0.3712 0.3712 0.4762 0.4762 0.2975
0.4274 0.4274 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.40137975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.66244834
PAW double counting = 7368.06836768 -7347.86301292
entropy T*S EENTRO = -0.01508632
eigenvalues EBANDS = -1037.37734290
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.96872715 eV
energy without entropy = -187.95364083 energy(sigma->0) = -187.96369838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.3539417E-02 ( 0.9680157E-03)
number of electron 86.9999859 magnetization 0.9938022
augmentation part 3.5285656 magnetization 0.0556914
Broyden mixing:
rms(total) = 0.41914E-01 rms(broyden)= 0.41913E-01
rms(prec ) = 0.46212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
5.2063 5.2415 2.1303 2.1303 1.3859 1.3859 1.0096 1.0096 1.0050 1.0050
1.1944 1.0715 1.0715 0.4134 0.4134 0.2576 0.9999 0.8602 0.8602 0.7242
0.7242 0.4836 0.4836 0.5833 0.5833 0.0075 0.6550 0.6550 0.0619 0.1582
0.1582 0.6383 0.6383 0.1941 0.5525 0.5525 0.4765 0.4765 0.3727 0.3727
0.3022 0.4259 0.4259 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.36364941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.67010460
PAW double counting = 7368.07245385 -7347.86849777
entropy T*S EENTRO = -0.01371236
eigenvalues EBANDS = -1037.41916536
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.96518774 eV
energy without entropy = -187.95147538 energy(sigma->0) = -187.96061695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9071852E-02 ( 0.1209322E-02)
number of electron 86.9999859 magnetization 0.9940955
augmentation part 3.5285845 magnetization 0.0559248
Broyden mixing:
rms(total) = 0.37734E-01 rms(broyden)= 0.37730E-01
rms(prec ) = 0.41451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
3.7523 2.7034 1.2346 1.2346 1.5282 1.5282 0.6984 0.7595 0.7595 0.8904
0.8904 1.0529 0.8607 0.8607 0.9884 0.5814 0.5814 0.8439 0.1209 0.1209
0.5104 0.5104 0.6843 0.6843 0.7019 0.0856 0.0856 0.0605 0.1532 0.1532
0.5890 0.5890 0.5046 0.5046 0.3624 0.3624 0.3916 0.3916 0.3340 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.36455079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.67278081
PAW double counting = 7368.08524033 -7347.88096538
entropy T*S EENTRO = -0.01496750
eigenvalues EBANDS = -1037.41093207
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.95611588 eV
energy without entropy = -187.94114838 energy(sigma->0) = -187.95112672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.8275507E-01 ( 0.5341155E-03)
number of electron 86.9999859 magnetization 0.9944682
augmentation part 3.5285458 magnetization 0.0561774
Broyden mixing:
rms(total) = 0.31015E-01 rms(broyden)= 0.30983E-01
rms(prec ) = 0.33433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7423
3.7525 2.5890 1.2685 1.2685 1.5337 1.5337 0.8189 0.8189 0.5626 0.9139
0.9139 1.0568 0.8238 0.8238 0.9862 0.1656 0.1656 0.5747 0.5747 0.8472
0.5117 0.5117 0.6866 0.6866 0.7092 0.2402 0.2402 0.5886 0.5886 0.5103
0.5103 0.0610 0.1262 0.1802 0.1802 0.3628 0.3628 0.3743 0.3743 0.3316
0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.43563268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73852297
PAW double counting = 7368.50809800 -7348.30019648
entropy T*S EENTRO = -0.01812334
eigenvalues EBANDS = -1037.32330800
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.87336082 eV
energy without entropy = -187.85523748 energy(sigma->0) = -187.86731970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.2295061E-02 ( 0.1517951E-02)
number of electron 86.9999859 magnetization 0.9942231
augmentation part 3.5285883 magnetization 0.0558374
Broyden mixing:
rms(total) = 0.31220E-01 rms(broyden)= 0.31219E-01
rms(prec ) = 0.33691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
3.7552 2.4932 1.2151 1.2151 1.3184 1.3184 1.5351 1.5351 1.1379 0.3174
0.9332 0.9332 0.2245 0.7881 0.7881 0.8966 0.8966 0.5937 0.5937 0.1377
0.1377 0.7069 0.6774 0.6774 0.4794 0.4794 0.5880 0.5880 0.5471 0.5471
0.0605 0.1225 0.1713 0.1713 0.4111 0.4111 0.3598 0.3598 0.3767 0.3767
0.3308 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.43047917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74082998
PAW double counting = 7368.36454138 -7348.15658905
entropy T*S EENTRO = -0.01798682
eigenvalues EBANDS = -1037.32866078
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.87106576 eV
energy without entropy = -187.85307893 energy(sigma->0) = -187.86507015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.4840927E-02 ( 0.1005318E-02)
number of electron 86.9999859 magnetization 0.9941152
augmentation part 3.5287882 magnetization 0.0555138
Broyden mixing:
rms(total) = 0.29516E-01 rms(broyden)= 0.29513E-01
rms(prec ) = 0.31707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
3.7595 2.4242 1.2215 1.2215 1.3197 1.3197 1.5321 1.5321 1.1379 0.9356
0.9356 0.3438 0.8941 0.8941 0.7848 0.7848 0.2000 0.6002 0.6002 0.7069
0.6764 0.6764 0.1411 0.1411 0.4808 0.4808 0.5882 0.5882 0.5473 0.5473
0.0549 0.0549 0.1147 0.1663 0.1663 0.3631 0.3631 0.4043 0.4043 0.3781
0.3781 0.3335 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.43301298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74188728
PAW double counting = 7368.42438037 -7348.21600656
entropy T*S EENTRO = -0.01888356
eigenvalues EBANDS = -1037.32186808
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.86622483 eV
energy without entropy = -187.84734126 energy(sigma->0) = -187.85993031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2842392E-02 ( 0.1672623E-02)
number of electron 86.9999859 magnetization 0.9940610
augmentation part 3.5286847 magnetization 0.0555459
Broyden mixing:
rms(total) = 0.29160E-01 rms(broyden)= 0.29159E-01
rms(prec ) = 0.31290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
3.7617 2.4419 1.2172 1.2172 1.3138 1.3138 1.5310 1.5310 1.1411 0.9347
0.9347 0.3368 0.3368 0.7815 0.7815 0.8932 0.8932 0.6001 0.6001 0.1597
0.1597 0.7076 0.6781 0.6781 0.4905 0.4905 0.5895 0.5895 0.5477 0.5477
0.4109 0.4109 0.3587 0.3587 0.1174 0.1174 0.0622 0.1443 0.1443 0.1209
0.3783 0.3783 0.3335 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.43225180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74330347
PAW double counting = 7368.45049042 -7348.24213117
entropy T*S EENTRO = -0.01913280
eigenvalues EBANDS = -1037.32093927
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.86338244 eV
energy without entropy = -187.84424964 energy(sigma->0) = -187.85700484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2611943E-02 (-0.1268592E-02)
number of electron 86.9999859 magnetization 0.9994407
augmentation part 3.5292002 magnetization 0.0603820
Broyden mixing:
rms(total) = 0.30010E-01 rms(broyden)= 0.30009E-01
rms(prec ) = 0.32099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
3.7424 2.6179 1.4488 1.4488 0.7928 0.7928 1.2008 1.2008 1.0237 1.0237
0.4141 0.2428 0.6722 0.6722 0.7465 0.7465 0.1577 0.1577 0.5056 0.5056
0.6489 0.4041 0.4041 0.5169 0.5169 0.5395 0.1820 0.1820 0.0310 0.0563
0.0563 0.1231 0.1231 0.3874 0.3874 0.3445 0.3445 0.4066 0.2984 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.43255747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74422446
PAW double counting = 7368.40288939 -7348.19456414
entropy T*S EENTRO = -0.01913614
eigenvalues EBANDS = -1037.32412919
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.86599438 eV
energy without entropy = -187.84685823 energy(sigma->0) = -187.85961566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1951035E-01 (-0.6284927E-02)
number of electron 86.9999859 magnetization 1.0017149
augmentation part 3.5286726 magnetization 0.0631150
Broyden mixing:
rms(total) = 0.30358E-01 rms(broyden)= 0.30355E-01
rms(prec ) = 0.32767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6589
3.7516 2.6189 1.4615 1.4615 0.8247 0.8247 1.2003 1.2003 1.0190 1.0190
0.3945 0.2727 0.2727 0.1986 0.7561 0.7561 0.6426 0.6426 0.5303 0.5303
0.6366 0.5152 0.5152 0.5347 0.4179 0.4179 0.3396 0.3396 0.2365 0.2365
0.0519 0.0519 0.0531 0.1412 0.1412 0.3315 0.3315 0.4027 0.4027 0.2348
0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.45039368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73258259
PAW double counting = 7368.68877780 -7348.48153425
entropy T*S EENTRO = -0.01837325
eigenvalues EBANDS = -1037.31384265
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.88550473 eV
energy without entropy = -187.86713148 energy(sigma->0) = -187.87938031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3661366E+03 (-0.3546809E+03)
number of electron 87.1297173 magnetization 1.0034407
augmentation part 3.2347239 magnetization 0.7727617
Broyden mixing:
rms(total) = 0.15315E+02 rms(broyden)= 0.15314E+02
rms(prec ) = 0.15320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
3.7542 2.6225 1.4756 1.4756 0.8415 0.8415 1.2013 1.2013 1.0123 1.0123
0.4033 0.2705 0.2705 0.7560 0.7560 0.6436 0.6436 0.1853 0.5298 0.5298
0.6409 0.5384 0.5152 0.5152 0.4191 0.4191 0.3398 0.3398 0.2389 0.2389
0.4028 0.4028 0.3300 0.3300 0.0000 0.0523 0.0523 0.0530 0.1421 0.1421
0.2332 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.45834203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73126572
PAW double counting = 7368.66876289 -7348.46143013
entropy T*S EENTRO = -0.01271867
eigenvalues EBANDS = -1403.44689410
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -554.02207759 eV
energy without entropy = -554.00935893 energy(sigma->0) = -554.01783804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5325644E+05 (-0.5377715E+05)
number of electron 87.5616484 magnetization 1.0028472
augmentation part 2.6935392 magnetization 6.2046166
Broyden mixing:
rms(total) = 0.18103E+02 rms(broyden)= 0.18102E+02
rms(prec ) = 0.18137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
3.7590 2.6234 1.4773 1.4773 0.8402 0.8402 1.2015 1.2015 1.0123 1.0123
0.3979 0.7568 0.7568 0.6443 0.6443 0.2694 0.2694 0.1862 0.5281 0.5281
0.6380 0.5376 0.5135 0.5135 0.4188 0.4188 0.3402 0.3402 0.4038 0.4038
0.3312 0.3312 0.2398 0.2398 0.2318 0.1427 0.1427 0.0001 0.0001 0.0525
0.0525 0.0526 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.37563494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.91021744
PAW double counting = 7371.21913199 -7351.01244952
entropy T*S EENTRO = -0.03253869
eigenvalues EBANDS = -54660.12892784
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53810.46292286 eV
energy without entropy = -53810.43038417 energy(sigma->0) = -53810.45207663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.4974200E+05 (-0.3869176E+04)
number of electron 87.7423992 magnetization 0.9998283
augmentation part 2.2183266 magnetization 10.6862709
Broyden mixing:
rms(total) = 0.12322E+02 rms(broyden)= 0.12321E+02
rms(prec ) = 0.12399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
3.7628 2.6265 1.4742 1.4742 0.8395 0.8395 1.2042 1.2042 1.0103 1.0103
0.4089 0.7565 0.7565 0.6541 0.6541 0.2699 0.2699 0.1665 0.5233 0.5233
0.6380 0.5141 0.5141 0.5370 0.3393 0.3393 0.4116 0.4116 0.4063 0.4063
0.3324 0.3324 0.2386 0.2386 0.3016 0.2267 0.1438 0.1438 0.0526 0.0526
0.0527 0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.36867957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45288940
PAW double counting = 7371.59354704 -7351.38681160
entropy T*S EENTRO = -0.00393234
eigenvalues EBANDS = -4918.70736154
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4068.46306990 eV
energy without entropy = -4068.45913755 energy(sigma->0) = -4068.46175912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2167800E+04 (-0.5181852E+04)
number of electron 88.7425636 magnetization 0.9978103
augmentation part 1.5631582 magnetization 20.5227280
Broyden mixing:
rms(total) = 0.24692E+02 rms(broyden)= 0.24691E+02
rms(prec ) = 0.24762E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
1.6395 1.6395 1.1710 1.1710 1.2056 1.2056 0.9141 0.9141 0.8853 0.8853
0.6960 0.6960 0.2705 0.2705 0.4702 0.4702 0.5720 0.5003 0.5003 0.4429
0.4429 0.3776 0.3776 0.0775 0.3502 0.3502 0.2862 0.2862 0.2372 0.1590
0.1590 0.1719 0.1719 0.0508 0.0508 0.0209 0.0010 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.26859968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.55953151
PAW double counting = 7372.36298955 -7352.15232454
entropy T*S EENTRO = -0.00028697
eigenvalues EBANDS = -7086.72208639
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6236.26349781 eV
energy without entropy = -6236.26321084 energy(sigma->0) = -6236.26340215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2746416E+04 (-0.5765041E+04)
number of electron 89.0162046 magnetization 0.9980686
augmentation part 1.2159549 magnetization 25.9515592
Broyden mixing:
rms(total) = 0.36866E+02 rms(broyden)= 0.36866E+02
rms(prec ) = 0.36938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
1.6321 1.6321 1.1710 1.1710 0.9209 0.9209 1.2075 1.2075 0.8840 0.8840
0.6953 0.6953 0.2703 0.2703 0.4686 0.4686 0.5726 0.5009 0.5009 0.4439
0.4439 0.3792 0.3792 0.2852 0.2852 0.3510 0.3510 0.0779 0.1592 0.1592
0.2375 0.1719 0.1719 0.0523 0.0523 0.0193 0.0012 0.0003 0.0003 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.25618316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.20867745
PAW double counting = 7371.87357334 -7351.66381642
entropy T*S EENTRO = 0.01184740
eigenvalues EBANDS = -9833.81122830
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8982.67985097 eV
energy without entropy = -8982.69169837 energy(sigma->0) = -8982.68380010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1872097E+06 (-0.1605257E+06)
number of electron 86.8575538 magnetization 0.9931657
augmentation part 0.0056448 magnetization 51.0147982
Broyden mixing:
rms(total) = 0.66958E+02 rms(broyden)= 0.66958E+02
rms(prec ) = 0.67083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4791
1.6328 1.6328 1.1719 1.1719 1.2080 1.2080 0.9206 0.9206 0.8835 0.8835
0.7000 0.7000 0.2808 0.2808 0.4682 0.4682 0.5717 0.5011 0.5011 0.4431
0.4431 0.3788 0.3788 0.3504 0.3504 0.2794 0.2794 0.0760 0.2384 0.1587
0.1587 0.1774 0.1774 0.0518 0.0518 0.0194 0.0013 0.0003 0.0003 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.25670429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.54293147
PAW double counting = 7371.85406521 -7351.64450472
entropy T*S EENTRO = -0.07865858
eigenvalues EBANDS = -197043.72748681
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196192.35307901 eV
energy without entropy = -196192.27442043 energy(sigma->0) = -196192.32685948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.1404066E+06 (-0.5178126E+05)
number of electron 86.5283354 magnetization 0.9848713
augmentation part -0.2312709 magnetization 55.0901872
Broyden mixing:
rms(total) = 0.10803E+03 rms(broyden)= 0.10803E+03
rms(prec ) = 0.10812E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4684
1.6322 1.6322 1.1532 1.1532 1.2135 1.2135 0.9404 0.9404 0.8842 0.8842
0.6994 0.6994 0.2827 0.2827 0.4700 0.4700 0.5702 0.4989 0.4989 0.4436
0.4436 0.3789 0.3789 0.3507 0.3507 0.2783 0.2783 0.2380 0.1789 0.1789
0.1590 0.1590 0.0776 0.0517 0.0517 0.0201 0.0013 0.0002 0.0002 0.0001
0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.25832341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.15977555
PAW double counting = 7372.86606879 -7352.65646845
entropy T*S EENTRO = -0.01154656
eigenvalues EBANDS = -56636.77170236
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55785.71491773 eV
energy without entropy = -55785.70337116 energy(sigma->0) = -55785.71106887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1402862E+06 (-0.1906614E+06)
number of electron 86.9289015 magnetization 0.9875168
augmentation part -0.7016650 magnetization 60.2625416
Broyden mixing:
rms(total) = 0.12943E+03 rms(broyden)= 0.12943E+03
rms(prec ) = 0.12953E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4595
1.6410 1.6410 1.1553 1.1553 0.9431 0.9431 1.2227 1.2227 0.8871 0.8871
0.7002 0.7002 0.2959 0.2959 0.4710 0.4710 0.5705 0.4914 0.4914 0.0770
0.4440 0.4440 0.3784 0.3784 0.3552 0.3552 0.2774 0.2774 0.1600 0.1600
0.2446 0.1752 0.1752 0.0538 0.0538 0.0186 0.0006 0.0006 0.0004 0.0004
0.0001 0.0000 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.63189847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.96891350
PAW double counting = 7373.31456477 -7353.11115616
entropy T*S EENTRO = -0.04498112
eigenvalues EBANDS = -196922.35904301
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196071.90632177 eV
energy without entropy = -196071.86134065 energy(sigma->0) = -196071.89132806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1451101E+06 (-0.3430075E+06)
number of electron 87.2017576 magnetization 0.9574642
augmentation part -0.8124270 magnetization 63.0791474
Broyden mixing:
rms(total) = 0.22519E+03 rms(broyden)= 0.22519E+03
rms(prec ) = 0.22525E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3625
1.1832 1.1832 1.0807 0.6332 0.6332 0.9318 0.6923 0.6923 0.5981 0.5981
0.7289 0.7049 0.2188 0.2188 0.5606 0.5606 0.4122 0.4122 0.4346 0.2173
0.2173 0.3077 0.3105 0.3105 0.1798 0.1798 0.0735 0.0735 0.0616 0.0616
0.0245 0.0006 0.0005 0.0005 0.0004 0.0002 0.0002 0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.47064749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.70366846
PAW double counting = 7370.77000229 -7350.56530390
entropy T*S EENTRO = -0.03063188
eigenvalues EBANDS = -342033.41814188
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -341182.05377570 eV
energy without entropy = -341182.02314381 energy(sigma->0) = -341182.04356507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1188300E+07 (-0.1532528E+07)
number of electron 87.2088697 magnetization 1.2164346
augmentation part -7.0894535 magnetization 62.6478547
Broyden mixing:
rms(total) = 0.78904E+03 rms(broyden)= 0.78904E+03
rms(prec ) = 0.78906E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3537
1.1832 1.1832 1.0895 0.6330 0.6330 0.9314 0.6905 0.6905 0.5957 0.5957
0.7190 0.7190 0.2151 0.2151 0.5612 0.5612 0.4119 0.4119 0.4345 0.2173
0.2173 0.3124 0.3124 0.3077 0.1803 0.1803 0.0729 0.0729 0.0623 0.0623
0.0256 0.0007 0.0005 0.0005 0.0002 0.0003 0.0003 0.0002 0.0002 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8641.13178304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.03370408
PAW double counting = 7368.78735765 -7348.57954312
entropy T*S EENTRO = 0.02197566
eigenvalues EBANDS = -1530334.40258447
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1529482.31359453 eV
energy without entropy = -1529482.33557019 energy(sigma->0) = -1529482.32091975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
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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 = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------