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 13:39:34
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 0.718 0.441 0.593- 2 1.03 3 1.04
2 0.740 0.453 0.654- 1 1.03
3 0.758 0.442 0.549- 1 1.04
4 0.150 0.518 0.367- 25 1.10
5 0.205 0.611 0.369- 25 1.10
6 0.220 0.522 0.293- 25 1.10
7 0.109 0.550 0.657- 26 1.10
8 0.149 0.639 0.598- 26 1.10
9 0.105 0.553 0.538- 26 1.10
10 0.418 0.432 0.295- 27 1.10
11 0.417 0.342 0.373- 27 1.11
12 0.344 0.410 0.359- 27 1.11
13 0.531 0.276 0.573- 28 1.10
14 0.532 0.349 0.479- 28 1.10
15 0.556 0.391 0.586- 28 1.09
16 0.246 0.691 0.505- 29 1.10
17 0.303 0.667 0.592- 29 1.10
18 0.328 0.656 0.478- 29 1.10
19 0.440 0.621 0.559- 30 1.10
20 0.449 0.557 0.659- 30 1.10
21 0.512 0.553 0.575- 30 1.10
22 0.323 0.446 0.642- 24 1.11
23 0.308 0.378 0.548- 24 1.11
24 0.325 0.445 0.568- 23 1.11 22 1.11 32 1.87 31 1.88
25 0.202 0.538 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.137 0.567 0.597- 7 1.10 8 1.10 9 1.10 34 1.42
27 0.400 0.410 0.360- 10 1.10 11 1.11 12 1.11 35 1.43
28 0.522 0.345 0.552- 15 1.09 13 1.10 14 1.10 36 1.45
29 0.287 0.646 0.525- 16 1.10 18 1.10 17 1.10 32 1.88
30 0.457 0.557 0.586- 21 1.10 19 1.10 20 1.10 31 1.87
31 0.416 0.457 0.535- 36 1.64 35 1.66 30 1.87 24 1.88
32 0.261 0.526 0.526- 34 1.67 33 1.67 24 1.87 29 1.88
33 0.243 0.492 0.423- 25 1.42 32 1.67
34 0.196 0.513 0.595- 26 1.42 32 1.67
35 0.424 0.471 0.426- 27 1.43 31 1.66
36 0.452 0.365 0.568- 28 1.45 31 1.64
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)
0.717887960 0.441407040 0.592665870
0.740019030 0.452671440 0.653951740
0.758464520 0.442231400 0.549205050
0.149670210 0.517577690 0.366694500
0.205112850 0.611339650 0.368814750
0.219752220 0.521849800 0.293060090
0.109093630 0.550030830 0.657326750
0.149010220 0.638650050 0.598466070
0.105099690 0.553402570 0.538459680
0.418470710 0.431735230 0.294530850
0.417310570 0.341511580 0.372584260
0.344462500 0.410446590 0.358665050
0.530657910 0.276365340 0.572781200
0.531558450 0.348956350 0.479416820
0.556118990 0.390690170 0.585580140
0.245857020 0.690546840 0.504630340
0.303149110 0.667299550 0.591582970
0.328455570 0.656469300 0.478282360
0.439781350 0.620913470 0.558918250
0.448838800 0.557284780 0.658705570
0.511642280 0.552905620 0.574939570
0.323223040 0.446136830 0.641586390
0.308390280 0.378273950 0.547595710
0.325393470 0.445489810 0.567802090
0.202392420 0.538311700 0.360652210
0.137368080 0.566714430 0.596724920
0.399808040 0.410377110 0.360248710
0.521784030 0.345444670 0.551812070
0.286715700 0.645893210 0.524895190
0.457225330 0.556645150 0.585972120
0.415508470 0.457476560 0.534886090
0.260788810 0.525775060 0.526363830
0.243071670 0.492158090 0.423089420
0.195997550 0.513299910 0.595112170
0.424389210 0.471069900 0.425597400
0.451786320 0.364975260 0.568309380
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)
0.71788796 0.44140704 0.59266587
0.74001903 0.45267144 0.65395174
0.75846452 0.44223140 0.54920505
0.14967021 0.51757769 0.36669450
0.20511285 0.61133965 0.36881475
0.21975222 0.52184980 0.29306009
0.10909363 0.55003083 0.65732675
0.14901022 0.63865005 0.59846607
0.10509969 0.55340257 0.53845968
0.41847071 0.43173523 0.29453085
0.41731057 0.34151158 0.37258426
0.34446250 0.41044659 0.35866505
0.53065791 0.27636534 0.57278120
0.53155845 0.34895635 0.47941682
0.55611899 0.39069017 0.58558014
0.24585702 0.69054684 0.50463034
0.30314911 0.66729955 0.59158297
0.32845557 0.65646930 0.47828236
0.43978135 0.62091347 0.55891825
0.44883880 0.55728478 0.65870557
0.51164228 0.55290562 0.57493957
0.32322304 0.44613683 0.64158639
0.30839028 0.37827395 0.54759571
0.32539347 0.44548981 0.56780209
0.20239242 0.53831170 0.36065221
0.13736808 0.56671443 0.59672492
0.39980804 0.41037711 0.36024871
0.52178403 0.34544467 0.55181207
0.28671570 0.64589321 0.52489519
0.45722533 0.55664515 0.58597212
0.41550847 0.45747656 0.53488609
0.26078881 0.52577506 0.52636383
0.24307167 0.49215809 0.42308942
0.19599755 0.51329991 0.59511217
0.42438921 0.47106990 0.42559740
0.45178632 0.36497526 0.56830938
position of ions in cartesian coordinates (Angst):
14.35775920 6.62110560 8.88998805
14.80038060 6.79007160 9.80927610
15.16929040 6.63347100 8.23807575
2.99340420 7.76366535 5.50041750
4.10225700 9.17009475 5.53222125
4.39504440 7.82774700 4.39590135
2.18187260 8.25046245 9.85990125
2.98020440 9.57975075 8.97699105
2.10199380 8.30103855 8.07689520
8.36941420 6.47602845 4.41796275
8.34621140 5.12267370 5.58876390
6.88925000 6.15669885 5.37997575
10.61315820 4.14548010 8.59171800
10.63116900 5.23434525 7.19125230
11.12237980 5.86035255 8.78370210
4.91714040 10.35820260 7.56945510
6.06298220 10.00949325 8.87374455
6.56911140 9.84703950 7.17423540
8.79562700 9.31370205 8.38377375
8.97677600 8.35927170 9.88058355
10.23284560 8.29358430 8.62409355
6.46446080 6.69205245 9.62379585
6.16780560 5.67410925 8.21393565
6.50786940 6.68234715 8.51703135
4.04784840 8.07467550 5.40978315
2.74736160 8.50071645 8.95087380
7.99616080 6.15565665 5.40373065
10.43568060 5.18167005 8.27718105
5.73431400 9.68839815 7.87342785
9.14450660 8.34967725 8.78958180
8.31016940 6.86214840 8.02329135
5.21577620 7.88662590 7.89545745
4.86143340 7.38237135 6.34634130
3.91995100 7.69949865 8.92668255
8.48778420 7.06604850 6.38396100
9.03572640 5.47462890 8.52464070
--------------------------------------------------------------------------------------------------------
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 541223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4067. 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 2529
Maximum index for augmentation-charges 2265 (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) : 0.6891184E+03 (-0.2067913E+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 = 5666.47521395
-Hartree energ DENC = -8231.80713531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01514487
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01839153
eigenvalues EBANDS = -542.70502191
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.11841267 eV
energy without entropy = 689.13680420 energy(sigma->0) = 689.12454318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5845705E+03 (-0.5275744E+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 = 5666.47521395
-Hartree energ DENC = -8231.80713531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01514487
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01744915
eigenvalues EBANDS = -1127.31140625
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.54786901 eV
energy without entropy = 104.53041986 energy(sigma->0) = 104.54205262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2508905E+03 (-0.2492488E+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 = 5666.47521395
-Hartree energ DENC = -8231.80713531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01514487
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01857755
eigenvalues EBANDS = -1378.20305480
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.34265115 eV
energy without entropy = -146.36122870 energy(sigma->0) = -146.34884367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2283726E+02 (-0.2271719E+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 = 5666.47521395
-Hartree energ DENC = -8231.80713531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01514487
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01118244
eigenvalues EBANDS = -1401.03291977
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.17991122 eV
energy without entropy = -169.19109367 energy(sigma->0) = -169.18363871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4943330E+00 (-0.4930666E+00)
number of electron 86.9999978 magnetization 30.9695110
augmentation part 4.2595083 magnetization 30.1103145
Broyden mixing:
rms(total) = 0.41829E+01 rms(broyden)= 0.41801E+01
rms(prec ) = 0.43549E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8231.80713531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01514487
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01131318
eigenvalues EBANDS = -1401.52738353
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.67424425 eV
energy without entropy = -169.68555743 energy(sigma->0) = -169.67801531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9915129E+02 (-0.2419566E+02)
number of electron 86.9999981 magnetization 26.4518016
augmentation part 3.8627538 magnetization 25.1461378
Broyden mixing:
rms(total) = 0.20341E+01 rms(broyden)= 0.20330E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8434.51476374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.93446081
PAW double counting = 4239.54380392 -4219.06467416
entropy T*S EENTRO = 0.01573733
eigenvalues EBANDS = -1194.34097880
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.52295888 eV
energy without entropy = -70.53869621 energy(sigma->0) = -70.52820466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4997049E+02 (-0.4009138E+01)
number of electron 86.9999983 magnetization 22.4424829
augmentation part 3.5873327 magnetization 21.2049222
Broyden mixing:
rms(total) = 0.12861E+01 rms(broyden)= 0.12858E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
1.0510 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8540.41581017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.25502323
PAW double counting = 5755.16454170 -5735.43389836
entropy T*S EENTRO = 0.01577869
eigenvalues EBANDS = -1101.98253993
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.49344907 eV
energy without entropy = -120.50922776 energy(sigma->0) = -120.49870864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1515221E+02 (-0.6552875E+00)
number of electron 86.9999983 magnetization 16.8915439
augmentation part 3.5682446 magnetization 15.7282996
Broyden mixing:
rms(total) = 0.82454E+00 rms(broyden)= 0.82447E+00
rms(prec ) = 0.84851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
1.7192 1.1198 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8580.93148937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.32447499
PAW double counting = 6670.91974351 -6651.07081814
entropy T*S EENTRO = 0.01901608
eigenvalues EBANDS = -1067.81004589
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.64566306 eV
energy without entropy = -135.66467914 energy(sigma->0) = -135.65200175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2910837E+02 (-0.1262893E+01)
number of electron 86.9999967 magnetization 13.7319405
augmentation part 3.5842649 magnetization 12.6284579
Broyden mixing:
rms(total) = 0.40840E+00 rms(broyden)= 0.40823E+00
rms(prec ) = 0.41881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.2114 1.3191 0.7635 0.6790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8617.87128363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.77361368
PAW double counting = 7495.21567434 -7475.19040858
entropy T*S EENTRO = 0.02656325
eigenvalues EBANDS = -1039.61164760
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.75403278 eV
energy without entropy = -164.78059603 energy(sigma->0) = -164.76288720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1187994E+02 (-0.5744710E+00)
number of electron 86.9999982 magnetization 10.0593817
augmentation part 3.5574653 magnetization 8.9805917
Broyden mixing:
rms(total) = 0.30996E+00 rms(broyden)= 0.30984E+00
rms(prec ) = 0.31909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
1.9409 1.9409 0.8540 0.8540 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8632.55518940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.95436455
PAW double counting = 7651.11391921 -7631.03828031
entropy T*S EENTRO = 0.03167385
eigenvalues EBANDS = -1029.04391696
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.63397330 eV
energy without entropy = -176.66564716 energy(sigma->0) = -176.64453126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7560134E+01 (-0.3897428E+00)
number of electron 86.9999982 magnetization 6.2156462
augmentation part 3.5321731 magnetization 5.1847781
Broyden mixing:
rms(total) = 0.20461E+00 rms(broyden)= 0.20451E+00
rms(prec ) = 0.21012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
2.6206 2.6206 1.1757 0.8755 0.7189 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8634.88545641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.10979118
PAW double counting = 7544.59228289 -7524.43828035
entropy T*S EENTRO = 0.03028850
eigenvalues EBANDS = -1028.50618876
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.19410719 eV
energy without entropy = -184.22439569 energy(sigma->0) = -184.20420336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4219877E+01 (-0.2210908E+00)
number of electron 86.9999982 magnetization 4.8021315
augmentation part 3.5250635 magnetization 3.8155484
Broyden mixing:
rms(total) = 0.12930E+00 rms(broyden)= 0.12918E+00
rms(prec ) = 0.13424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
3.2525 2.4097 1.2817 0.8345 0.8345 0.6315 0.7233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8636.91478568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.61882675
PAW double counting = 7463.27725256 -7443.03819406
entropy T*S EENTRO = 0.03100546
eigenvalues EBANDS = -1027.29154523
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.41398444 eV
energy without entropy = -188.44498990 energy(sigma->0) = -188.42431959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1088769E+01 (-0.2463821E-01)
number of electron 86.9999982 magnetization 3.0616748
augmentation part 3.5251650 magnetization 2.0976778
Broyden mixing:
rms(total) = 0.83537E-01 rms(broyden)= 0.83517E-01
rms(prec ) = 0.86935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
4.4691 2.2611 1.4830 0.9546 0.9546 0.7691 0.6263 0.6688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8638.39149700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.67082667
PAW double counting = 7440.27655316 -7420.04203592
entropy T*S EENTRO = 0.03317738
eigenvalues EBANDS = -1025.95323329
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.50275324 eV
energy without entropy = -189.53593062 energy(sigma->0) = -189.51381237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1030536E+01 (-0.1853542E-01)
number of electron 86.9999982 magnetization 2.4858135
augmentation part 3.5299219 magnetization 1.5527792
Broyden mixing:
rms(total) = 0.56232E-01 rms(broyden)= 0.56192E-01
rms(prec ) = 0.59585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
4.8436 1.9649 1.9649 0.9681 0.9681 0.8246 0.8246 0.6225 0.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8638.33955358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.56722413
PAW double counting = 7394.71029752 -7374.47335335
entropy T*S EENTRO = 0.03384494
eigenvalues EBANDS = -1025.93520467
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.53328926 eV
energy without entropy = -190.56713419 energy(sigma->0) = -190.54457090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.3620296E+00 (-0.3789706E-02)
number of electron 86.9999982 magnetization 1.7541101
augmentation part 3.5270222 magnetization 0.8320165
Broyden mixing:
rms(total) = 0.38935E-01 rms(broyden)= 0.38882E-01
rms(prec ) = 0.41511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
5.5622 2.0914 2.0914 1.1552 1.1552 0.9754 0.7076 0.7076 0.6209 0.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8639.08405144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.24107598
PAW double counting = 7394.07711583 -7373.85335337
entropy T*S EENTRO = 0.03338282
eigenvalues EBANDS = -1025.21294441
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.89531884 eV
energy without entropy = -190.92870165 energy(sigma->0) = -190.90644644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5479237E+00 (-0.2913467E-02)
number of electron 86.9999982 magnetization 1.2893219
augmentation part 3.5242567 magnetization 0.3808669
Broyden mixing:
rms(total) = 0.23171E-01 rms(broyden)= 0.23156E-01
rms(prec ) = 0.24809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6366
6.1164 2.4877 2.4877 1.3471 0.9418 0.9418 0.9136 0.7229 0.7229 0.6188
0.7015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8638.90844177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.66173068
PAW double counting = 7385.58985550 -7365.37035874
entropy T*S EENTRO = 0.03410309
eigenvalues EBANDS = -1025.35358701
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.44324249 eV
energy without entropy = -191.47734558 energy(sigma->0) = -191.45461019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.3765925E+00 (-0.1216365E-02)
number of electron 86.9999982 magnetization 1.1517636
augmentation part 3.5235880 magnetization 0.2566428
Broyden mixing:
rms(total) = 0.13255E-01 rms(broyden)= 0.13209E-01
rms(prec ) = 0.14481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6213
6.4388 2.5705 2.5705 1.4088 1.0914 1.0914 0.6844 0.6844 0.8227 0.8227
0.6348 0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8638.70864230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.28121069
PAW double counting = 7392.26089803 -7372.04267452
entropy T*S EENTRO = 0.03440386
eigenvalues EBANDS = -1025.54848648
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.81983497 eV
energy without entropy = -191.85423882 energy(sigma->0) = -191.83130292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1285022E+00 (-0.3117422E-03)
number of electron 86.9999982 magnetization 1.0425703
augmentation part 3.5252003 magnetization 0.1506855
Broyden mixing:
rms(total) = 0.79849E-02 rms(broyden)= 0.79689E-02
rms(prec ) = 0.88683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6621
6.7662 3.2464 2.1705 1.6288 1.5178 1.1188 0.8843 0.8843 0.6984 0.6984
0.7335 0.6217 0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8638.24741139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.12510859
PAW double counting = 7392.41235131 -7372.18970845
entropy T*S EENTRO = 0.03434579
eigenvalues EBANDS = -1025.98647876
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.94833717 eV
energy without entropy = -191.98268295 energy(sigma->0) = -191.95978576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1240851E+00 (-0.2143097E-03)
number of electron 86.9999982 magnetization 1.0134454
augmentation part 3.5255225 magnetization 0.1233416
Broyden mixing:
rms(total) = 0.47032E-02 rms(broyden)= 0.46984E-02
rms(prec ) = 0.54101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
6.8720 3.5673 2.1457 2.1457 1.4087 0.9904 0.9904 0.8486 0.8486 0.6862
0.6862 0.6572 0.6572 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.88087657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98758676
PAW double counting = 7396.84466441 -7376.61875354
entropy T*S EENTRO = 0.03435576
eigenvalues EBANDS = -1026.34285483
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.07242225 eV
energy without entropy = -192.10677801 energy(sigma->0) = -192.08387417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4497800E-01 (-0.8540517E-04)
number of electron 86.9999982 magnetization 1.0022206
augmentation part 3.5246629 magnetization 0.1117970
Broyden mixing:
rms(total) = 0.18749E-02 rms(broyden)= 0.18719E-02
rms(prec ) = 0.25037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
6.9851 3.8224 2.2980 2.2980 1.4502 1.0835 1.0835 0.9215 0.9215 0.7003
0.7003 0.7524 0.6929 0.6218 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.86518245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94877922
PAW double counting = 7400.49565403 -7380.26990817
entropy T*S EENTRO = 0.03439648
eigenvalues EBANDS = -1026.36459513
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11740024 eV
energy without entropy = -192.15179673 energy(sigma->0) = -192.12886574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.7021393E-02 (-0.4477859E-04)
number of electron 86.9999982 magnetization 0.9991064
augmentation part 3.5243251 magnetization 0.1082910
Broyden mixing:
rms(total) = 0.14243E-02 rms(broyden)= 0.14227E-02
rms(prec ) = 0.18972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6430
7.0273 3.9537 2.4050 2.4050 1.3383 1.3383 0.9250 0.9250 0.9381 0.9381
0.7001 0.7001 0.7808 0.6713 0.6206 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.79868937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94113284
PAW double counting = 7400.58593656 -7380.36032128
entropy T*S EENTRO = 0.03441651
eigenvalues EBANDS = -1026.43035266
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12442164 eV
energy without entropy = -192.15883815 energy(sigma->0) = -192.13589381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1523349E-02 (-0.3022459E-04)
number of electron 86.9999982 magnetization 0.9985314
augmentation part 3.5244371 magnetization 0.1073200
Broyden mixing:
rms(total) = 0.85165E-03 rms(broyden)= 0.85092E-03
rms(prec ) = 0.12520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
7.0459 4.0791 2.4603 2.4603 1.6881 1.5434 1.0346 1.0346 0.9769 0.7012
0.7012 0.8552 0.8552 0.7495 0.6603 0.6156 0.6156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.71670391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93637651
PAW double counting = 7399.61320093 -7379.38761786
entropy T*S EENTRO = 0.03441570
eigenvalues EBANDS = -1026.50907213
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12594498 eV
energy without entropy = -192.16036068 energy(sigma->0) = -192.13741688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4909296E-03 (-0.2913497E-04)
number of electron 86.9999982 magnetization 0.9985755
augmentation part 3.5246400 magnetization 0.1071394
Broyden mixing:
rms(total) = 0.52742E-03 rms(broyden)= 0.52649E-03
rms(prec ) = 0.82528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
7.0551 4.1652 2.5034 2.5034 1.8183 1.5626 1.0326 1.0326 1.0956 0.8789
0.6982 0.6982 0.8142 0.8142 0.7157 0.6423 0.6261 0.6160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.65975488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93407496
PAW double counting = 7398.97349341 -7378.74814611
entropy T*S EENTRO = 0.03442447
eigenvalues EBANDS = -1026.56398353
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12643591 eV
energy without entropy = -192.16086039 energy(sigma->0) = -192.13791074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2300559E-03 (-0.2522263E-04)
number of electron 86.9999982 magnetization 0.9996366
augmentation part 3.5246151 magnetization 0.1081023
Broyden mixing:
rms(total) = 0.39278E-03 rms(broyden)= 0.39257E-03
rms(prec ) = 0.62521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
7.0563 4.2698 2.5486 2.5486 2.0985 1.6437 1.1691 1.1691 1.0468 1.0468
0.8764 0.8764 0.7009 0.7009 0.7757 0.7038 0.6532 0.6141 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.64299331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93325458
PAW double counting = 7398.76513730 -7378.53998188
entropy T*S EENTRO = 0.03443226
eigenvalues EBANDS = -1026.57997068
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12666597 eV
energy without entropy = -192.16109823 energy(sigma->0) = -192.13814339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5271485E-03 (-0.2643406E-04)
number of electron 86.9999982 magnetization 1.0003176
augmentation part 3.5245452 magnetization 0.1086668
Broyden mixing:
rms(total) = 0.23600E-03 rms(broyden)= 0.23526E-03
rms(prec ) = 0.35930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
7.0568 4.4004 3.0775 2.4110 2.4110 1.4604 1.4604 1.0419 1.0419 1.1615
0.9122 0.8756 0.8756 0.7006 0.7006 0.7456 0.6981 0.6396 0.6147 0.6147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.62404704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93209192
PAW double counting = 7398.64588304 -7378.42091043
entropy T*S EENTRO = 0.03443871
eigenvalues EBANDS = -1026.59810508
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12719312 eV
energy without entropy = -192.16163183 energy(sigma->0) = -192.13867269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2688600E-03 (-0.2472670E-04)
number of electron 86.9999982 magnetization 1.0006333
augmentation part 3.5245475 magnetization 0.1090066
Broyden mixing:
rms(total) = 0.17194E-03 rms(broyden)= 0.17178E-03
rms(prec ) = 0.25204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
7.0598 4.6135 3.4453 2.5015 2.5015 1.6231 1.6231 1.0599 1.0599 1.1206
1.1206 0.9334 0.8553 0.8553 0.7010 0.7010 0.7422 0.6837 0.6274 0.6274
0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.62051950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93153285
PAW double counting = 7398.78214678 -7378.55710358
entropy T*S EENTRO = 0.03443483
eigenvalues EBANDS = -1026.60140913
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12746198 eV
energy without entropy = -192.16189681 energy(sigma->0) = -192.13894026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1903090E-03 (-0.2467532E-04)
number of electron 86.9999982 magnetization 1.0007762
augmentation part 3.5245660 magnetization 0.1092126
Broyden mixing:
rms(total) = 0.93647E-04 rms(broyden)= 0.93490E-04
rms(prec ) = 0.14068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
7.0581 5.3993 3.9504 2.5152 2.5152 1.9270 1.6840 1.2095 1.2095 1.0546
1.0546 0.9686 0.7007 0.7007 0.8657 0.8657 0.8217 0.7250 0.6698 0.6247
0.6247 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.61780917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93061611
PAW double counting = 7398.83993956 -7378.61481787
entropy T*S EENTRO = 0.03443041
eigenvalues EBANDS = -1026.60346709
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12765229 eV
energy without entropy = -192.16208270 energy(sigma->0) = -192.13912909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2919011E-04 (-0.2444288E-04)
number of electron 86.9999982 magnetization 1.0008488
augmentation part 3.5245692 magnetization 0.1093027
Broyden mixing:
rms(total) = 0.71843E-04 rms(broyden)= 0.71789E-04
rms(prec ) = 0.10451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
7.0537 6.0865 4.0832 2.5172 2.5172 2.0966 1.6418 1.0643 1.0643 1.2223
1.1450 1.1450 0.9785 0.8611 0.8611 0.7007 0.7007 0.7641 0.7240 0.6630
0.6226 0.6226 0.6085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.62185814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93042856
PAW double counting = 7398.88189227 -7378.65675361
entropy T*S EENTRO = 0.03443236
eigenvalues EBANDS = -1026.59927868
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12768148 eV
energy without entropy = -192.16211383 energy(sigma->0) = -192.13915893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.7902777E-05 (-0.2437888E-04)
number of electron 86.9999982 magnetization 1.0008461
augmentation part 3.5245666 magnetization 0.1093101
Broyden mixing:
rms(total) = 0.38619E-04 rms(broyden)= 0.38547E-04
rms(prec ) = 0.66787E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7523
7.0363 6.8378 4.1571 2.6777 2.3322 2.3322 1.5232 1.5232 1.2169 1.2169
1.0728 1.0728 1.1092 0.7009 0.7009 0.8515 0.8515 0.8871 0.7496 0.7022
0.6514 0.6216 0.6216 0.6085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.62900007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93052658
PAW double counting = 7398.90663221 -7378.68150143
entropy T*S EENTRO = 0.03443593
eigenvalues EBANDS = -1026.59223836
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12768938 eV
energy without entropy = -192.16212531 energy(sigma->0) = -192.13916802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.8406688E-05 (-0.2435990E-04)
number of electron 86.9999982 magnetization 1.0008273
augmentation part 3.5245632 magnetization 0.1093050
Broyden mixing:
rms(total) = 0.37158E-04 rms(broyden)= 0.37104E-04
rms(prec ) = 0.52680E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7395
7.0910 7.0910 4.1901 2.7657 2.3863 2.3863 1.5708 1.5708 1.2817 1.0771
1.0771 1.0952 1.0952 0.7008 0.7008 0.8784 0.8784 0.8655 0.8655 0.7411
0.6947 0.6286 0.6286 0.6063 0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.63679193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93061184
PAW double counting = 7398.90677190 -7378.68165688
entropy T*S EENTRO = 0.03443728
eigenvalues EBANDS = -1026.58452576
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12769779 eV
energy without entropy = -192.16213507 energy(sigma->0) = -192.13917688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.6650450E-05 (-0.2433017E-04)
number of electron 86.9999982 magnetization 1.0008325
augmentation part 3.5245625 magnetization 0.1093113
Broyden mixing:
rms(total) = 0.28737E-04 rms(broyden)= 0.28721E-04
rms(prec ) = 0.39945E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
7.1665 7.1467 4.2114 2.7756 2.4285 2.4285 1.5639 1.5639 1.2386 1.2386
1.3290 1.0784 1.0784 1.0889 1.0034 0.8580 0.8580 0.7008 0.7008 0.7573
0.7386 0.6739 0.6383 0.6150 0.6150 0.6051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.64116201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93065087
PAW double counting = 7398.89873987 -7378.67363028
entropy T*S EENTRO = 0.03443592
eigenvalues EBANDS = -1026.58019458
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12770444 eV
energy without entropy = -192.16214036 energy(sigma->0) = -192.13918308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1037897E-04 (-0.2433768E-04)
number of electron 86.9999982 magnetization 1.0008229
augmentation part 3.5245626 magnetization 0.1093018
Broyden mixing:
rms(total) = 0.19731E-04 rms(broyden)= 0.19695E-04
rms(prec ) = 0.25105E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7549
7.5006 7.0619 4.2888 3.2718 2.5174 2.5174 1.8121 1.8121 1.2311 1.2311
1.2347 1.2347 1.0960 1.0960 0.9583 0.8687 0.8687 0.7007 0.7007 0.8370
0.7208 0.7208 0.6423 0.6423 0.6171 0.6089 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.64786873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93076588
PAW double counting = 7398.89408995 -7378.66898509
entropy T*S EENTRO = 0.03443409
eigenvalues EBANDS = -1026.57360668
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12771482 eV
energy without entropy = -192.16214891 energy(sigma->0) = -192.13919285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3155241E-05 (-0.2429207E-04)
number of electron 86.9999982 magnetization 1.0008177
augmentation part 3.5245635 magnetization 0.1092963
Broyden mixing:
rms(total) = 0.19511E-04 rms(broyden)= 0.19491E-04
rms(prec ) = 0.22657E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
7.6285 7.0497 4.3639 3.5411 2.5326 2.5326 2.0557 1.6860 1.2687 1.2687
1.1018 1.1018 1.0398 1.0398 0.9359 0.9359 0.7009 0.7009 0.8665 0.8665
0.7789 0.7789 0.6718 0.6718 0.6301 0.6301 0.6019 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.65073082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93079882
PAW double counting = 7398.88112851 -7378.65602192
entropy T*S EENTRO = 0.03443420
eigenvalues EBANDS = -1026.57078253
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12771797 eV
energy without entropy = -192.16215218 energy(sigma->0) = -192.13919604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1056081E-03 (-0.1291022E-03)
number of electron 86.9999982 magnetization 1.0008177
augmentation part 3.5245664 magnetization 0.1092940
Broyden mixing:
rms(total) = 0.86273E-03 rms(broyden)= 0.86254E-03
rms(prec ) = 0.86429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6761
7.6293 7.0495 4.3649 3.5440 2.5334 2.5334 2.0532 1.6868 1.2718 1.2718
1.1016 1.1016 1.0408 1.0408 0.9337 0.9337 0.7008 0.7008 0.8696 0.8696
0.7807 0.7807 0.6710 0.6710 0.6297 0.6297 0.6109 0.6021 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.65151216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93079999
PAW double counting = 7398.87732586 -7378.65221768
entropy T*S EENTRO = 0.03443483
eigenvalues EBANDS = -1026.57011017
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12782358 eV
energy without entropy = -192.16225841 energy(sigma->0) = -192.13930186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5422510E-04 (-0.7460985E-04)
number of electron 86.9999982 magnetization 1.0008177
augmentation part 3.5245168 magnetization 0.1093436
Broyden mixing:
rms(total) = 0.47287E-03 rms(broyden)= 0.47104E-03
rms(prec ) = 0.47711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
7.6301 7.0494 4.3651 3.5434 2.5351 2.5351 2.0500 1.6941 1.2722 1.2722
1.0993 1.0993 1.0402 1.0402 0.7008 0.7008 0.9288 0.9288 0.8743 0.8743
0.7816 0.7816 0.6728 0.6728 0.6300 0.6300 0.6113 0.6024 0.0014 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.65151449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93079952
PAW double counting = 7398.87728869 -7378.65218043
entropy T*S EENTRO = 0.03443483
eigenvalues EBANDS = -1026.57016169
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12787781 eV
energy without entropy = -192.16231264 energy(sigma->0) = -192.13935608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2434035E+05 (-0.2433198E+05)
number of electron 87.0018693 magnetization 1.0007272
augmentation part 2.8044683 magnetization 3.3514847
Broyden mixing:
rms(total) = 0.23430E+02 rms(broyden)= 0.23430E+02
rms(prec ) = 0.23441E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
7.6299 7.0497 4.3653 3.5461 2.5323 2.5323 2.0576 1.6825 1.2719 1.2719
1.1014 1.1014 1.0416 1.0416 0.9379 0.9379 0.7008 0.7008 0.8636 0.8636
0.7825 0.7825 0.6715 0.6715 0.6288 0.6288 0.6118 0.6021 0.0014 0.0000
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.65150798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93079985
PAW double counting = 7398.87660841 -7378.65150009
entropy T*S EENTRO = -0.04108616
eigenvalues EBANDS = -25366.84133820
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24532.47456840 eV
energy without entropy = -24532.43348224 energy(sigma->0) = -24532.46087302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2434343E+05 (-0.3006891E+03)
number of electron 87.0025619 magnetization 0.9042393
augmentation part 3.4378345 magnetization 0.1032241
Broyden mixing:
rms(total) = 0.38296E+00 rms(broyden)= 0.36001E+00
rms(prec ) = 0.36507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
7.6295 7.0499 4.3650 3.5479 2.5314 2.5314 2.0681 1.6719 1.2717 1.2717
1.1011 1.1011 1.0415 1.0415 0.9324 0.9324 0.7009 0.7009 0.8701 0.8701
0.7834 0.7834 0.6726 0.6726 0.6309 0.6251 0.6150 0.6006 0.0017 0.0010
0.0010 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.60274029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.21526178
PAW double counting = 7404.01405616 -7383.78827272
entropy T*S EENTRO = 0.00587751
eigenvalues EBANDS = -1023.79582731
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.04818911 eV
energy without entropy = -189.05406662 energy(sigma->0) = -189.05014828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2854713E+01 (-0.2586341E+01)
number of electron 87.0000477 magnetization 1.0667366
augmentation part 3.5536367 magnetization 0.1402377
Broyden mixing:
rms(total) = 0.21895E+00 rms(broyden)= 0.21628E+00
rms(prec ) = 0.21964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
7.6290 7.0495 4.3655 3.5494 2.5315 2.5315 2.0746 1.6648 1.2716 1.2716
1.1005 1.1005 1.0412 1.0412 0.9332 0.9332 0.7009 0.7009 0.8926 0.8467
0.7845 0.7845 0.6719 0.6719 0.6287 0.6287 0.6134 0.6011 0.0163 0.0163
0.0031 0.0031 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8628.94085566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68738937
PAW double counting = 7519.45055996 -7499.07230938
entropy T*S EENTRO = 0.03440892
eigenvalues EBANDS = -1034.96555146
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90290249 eV
energy without entropy = -191.93731141 energy(sigma->0) = -191.91437213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.2325112E+00 (-0.6320448E-01)
number of electron 87.0000342 magnetization 1.0874032
augmentation part 3.5477669 magnetization 0.1368633
Broyden mixing:
rms(total) = 0.11941E+00 rms(broyden)= 0.11916E+00
rms(prec ) = 0.12232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
7.6301 7.0515 4.3645 3.5705 2.5310 2.5310 2.0602 1.6614 1.2758 1.2758
1.0991 1.0991 1.0422 1.0422 0.2805 0.9850 0.9057 0.9057 0.7009 0.7009
0.8328 0.7787 0.7787 0.6709 0.6709 0.6315 0.6315 0.6128 0.6010 0.2107
0.0374 0.0031 0.0031 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8632.48501253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74174628
PAW double counting = 7502.59338255 -7482.28158873
entropy T*S EENTRO = 0.03363165
eigenvalues EBANDS = -1031.64102866
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13541367 eV
energy without entropy = -192.16904532 energy(sigma->0) = -192.14662422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1623993E+04 (-0.1568072E+04)
number of electron 87.3477205 magnetization 1.0859962
augmentation part 2.4240537 magnetization 7.1910981
Broyden mixing:
rms(total) = 0.89219E+01 rms(broyden)= 0.89202E+01
rms(prec ) = 0.89990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
7.6390 7.0499 4.3752 3.5910 2.5220 2.5220 2.0680 1.6362 1.2812 1.2812
1.0986 1.0986 1.0442 1.0442 0.2770 0.9612 0.9277 0.9277 0.7009 0.7009
0.8010 0.8010 0.8014 0.6762 0.6762 0.6331 0.6277 0.6034 0.6034 0.2008
0.0377 0.0072 0.0031 0.0031 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8634.64132883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.82544987
PAW double counting = 7480.35368240 -7460.07879212
entropy T*S EENTRO = -0.05010117
eigenvalues EBANDS = -2653.44072898
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1816.12836307 eV
energy without entropy = -1816.07826190 energy(sigma->0) = -1816.11166268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6835450E+04 (-0.3078017E+04)
number of electron 90.3925801 magnetization 1.0677620
augmentation part 1.3793785 magnetization 28.5083864
Broyden mixing:
rms(total) = 0.18668E+02 rms(broyden)= 0.18667E+02
rms(prec ) = 0.18819E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
7.6390 7.0508 4.3769 3.5918 2.5262 2.5262 2.0720 1.6512 1.2796 1.2796
1.0955 1.0955 1.0445 1.0445 0.2425 0.9445 0.9445 0.9235 0.7009 0.7009
0.8122 0.8122 0.7945 0.6778 0.6778 0.6304 0.6304 0.6051 0.6051 0.1677
0.0384 0.0091 0.0031 0.0031 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8634.54189454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23151073
PAW double counting = 7482.99887125 -7462.72355839
entropy T*S EENTRO = -0.01932150
eigenvalues EBANDS = -9489.42748073
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8651.57841742 eV
energy without entropy = -8651.55909592 energy(sigma->0) = -8651.57197692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1546372E+06 (-0.1209478E+06)
number of electron 88.4817808 magnetization 1.0679535
augmentation part 1.0343656 magnetization 37.0058114
Broyden mixing:
rms(total) = 0.23682E+02 rms(broyden)= 0.23682E+02
rms(prec ) = 0.23890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
7.6397 7.0503 4.3781 3.5919 2.5251 2.5251 2.0741 1.6504 1.2799 1.2799
1.0964 1.0964 1.0453 1.0453 0.2360 0.9382 0.9382 0.9408 0.7009 0.7009
0.8125 0.8125 0.7908 0.6780 0.6780 0.6305 0.6305 0.6050 0.6050 0.1623
0.0385 0.0084 0.0031 0.0031 0.0004 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8634.17506163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.27867437
PAW double counting = 7486.54115964 -7466.26400850
entropy T*S EENTRO = 0.07349587
eigenvalues EBANDS = -164129.10607321
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163288.74835770 eV
energy without entropy = -163288.82185357 energy(sigma->0) = -163288.77285633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2680182E+06 (-0.4185850E+06)
number of electron 88.9406434 magnetization 1.0666919
augmentation part 0.4307529 magnetization 50.6679611
Broyden mixing:
rms(total) = 0.43274E+02 rms(broyden)= 0.43274E+02
rms(prec ) = 0.43441E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
7.6399 7.0502 4.3780 3.5917 2.5254 2.5254 2.0738 1.6507 1.2800 1.2800
1.0966 1.0966 1.0455 1.0455 0.2345 0.9398 0.9398 0.9364 0.7009 0.7009
0.8130 0.8130 0.7910 0.6778 0.6778 0.6304 0.6304 0.6050 0.6050 0.1606
0.0386 0.0088 0.0031 0.0031 0.0003 0.0003 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8634.17460950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.16180895
PAW double counting = 7486.46925025 -7466.19212625
entropy T*S EENTRO = -0.04296479
eigenvalues EBANDS = -432146.07616805
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431306.95135362 eV
energy without entropy = -431306.90838883 energy(sigma->0) = -431306.93703203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.8146322E+05 (-0.5136887E+06)
number of electron 89.1586879 magnetization 1.0655962
augmentation part 0.5429504 magnetization 43.1653528
Broyden mixing:
rms(total) = 0.45159E+02 rms(broyden)= 0.45159E+02
rms(prec ) = 0.45302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
7.6412 7.0506 4.3784 3.5986 2.5267 2.5267 2.0669 1.6614 1.2822 1.2822
1.0952 1.0952 1.0456 1.0456 0.9398 0.9398 0.9313 0.7009 0.7009 0.8180
0.8180 0.7877 0.6765 0.6765 0.6299 0.6299 0.6052 0.6052 0.2352 0.1590
0.0387 0.0099 0.0031 0.0031 0.0003 0.0003 0.0003 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8634.49623105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.62189430
PAW double counting = 7491.62694336 -7471.35076231
entropy T*S EENTRO = -0.00501835
eigenvalues EBANDS = -513609.47264218
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512770.17236047 eV
energy without entropy = -512770.16734212 energy(sigma->0) = -512770.17068768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.3831670E+06 (-0.1180119E+06)
number of electron 86.4214078 magnetization 1.0806286
augmentation part 0.5224162 magnetization 41.0716662
Broyden mixing:
rms(total) = 0.69465E+02 rms(broyden)= 0.69465E+02
rms(prec ) = 0.69592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
7.6412 7.0506 4.3784 3.5988 2.5266 2.5266 2.0664 1.6618 1.2822 1.2822
1.0951 1.0951 1.0455 1.0455 0.9401 0.9401 0.9300 0.7009 0.7009 0.8180
0.8180 0.7882 0.6765 0.6765 0.6300 0.6300 0.6051 0.6051 0.2366 0.1605
0.0386 0.0097 0.0031 0.0031 0.0003 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 = 5666.47521395
-Hartree energ DENC = -8634.47345861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.70312297
PAW double counting = 7491.77098411 -7471.49478331
entropy T*S EENTRO = 0.01383137
eigenvalues EBANDS = -130442.62655864
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129603.20340635 eV
energy without entropy = -129603.21723771 energy(sigma->0) = -129603.20801680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1583573E+06 (-0.1401153E+06)
number of electron 86.9302795 magnetization 1.0833084
augmentation part -0.3992672 magnetization 59.0735882
Broyden mixing:
rms(total) = 0.12451E+03 rms(broyden)= 0.12451E+03
rms(prec ) = 0.12461E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
7.6412 7.0504 4.3782 3.5977 2.5268 2.5268 2.0679 1.6596 1.2820 1.2820
1.0957 1.0957 1.0460 1.0460 0.9507 0.9507 0.7009 0.7009 0.9055 0.8198
0.8198 0.7909 0.6763 0.6763 0.6296 0.6296 0.6051 0.6051 0.2342 0.1577
0.0388 0.0104 0.0031 0.0031 0.0003 0.0003 0.0003 0.0001 0.0001 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8634.63276221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41030433
PAW double counting = 7494.99978209 -7474.72540964
entropy T*S EENTRO = 0.00672451
eigenvalues EBANDS = -288798.49333297
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -287960.53123814 eV
energy without entropy = -287960.53796265 energy(sigma->0) = -287960.53347965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.2028437E+06 (-0.8598620E+05)
number of electron 86.9893447 magnetization 1.1118689
augmentation part 0.8189096 magnetization 33.8590602
Broyden mixing:
rms(total) = 0.11635E+03 rms(broyden)= 0.11635E+03
rms(prec ) = 0.11642E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
7.6438 7.0507 4.3812 3.6056 2.5253 2.5253 2.0752 1.6582 1.2832 1.2832
1.1005 1.1005 1.0471 1.0471 0.9658 0.9658 0.7009 0.7009 0.8275 0.8275
0.8477 0.8023 0.6743 0.6743 0.6289 0.6289 0.6038 0.6038 0.2149 0.1400
0.0395 0.0115 0.0031 0.0031 0.0006 0.0006 0.0004 0.0004 0.0003 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8635.69264353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.76439137
PAW double counting = 7492.20846459 -7471.93519102
entropy T*S EENTRO = -0.02457247
eigenvalues EBANDS = -85954.02246487
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85116.79856017 eV
energy without entropy = -85116.77398770 energy(sigma->0) = -85116.79036935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3817011E+05 (-0.3671804E+05)
number of electron 88.1211363 magnetization 1.1252933
augmentation part 0.6675829 magnetization 29.4104674
Broyden mixing:
rms(total) = 0.11459E+03 rms(broyden)= 0.11459E+03
rms(prec ) = 0.11465E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
7.6440 7.0505 4.3812 3.6049 2.5255 2.5255 2.0757 1.6574 1.2836 1.2836
1.1001 1.1001 1.0469 1.0469 0.9630 0.9630 0.7009 0.7009 0.8259 0.8259
0.8575 0.7999 0.6745 0.6745 0.6291 0.6291 0.6039 0.6039 0.2196 0.1450
0.0392 0.0108 0.0031 0.0031 0.0006 0.0006 0.0006 0.0005 0.0005 0.0003
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.74716295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.78244302
PAW double counting = 7500.03715680 -7479.76848383
entropy T*S EENTRO = -0.03418608
eigenvalues EBANDS = -47781.85895140
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46946.68572868 eV
energy without entropy = -46946.65154260 energy(sigma->0) = -46946.67433332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4566313E+05 (-0.9445223E+05)
number of electron 88.0609386 magnetization 1.1134975
augmentation part 0.9393327 magnetization 21.4669697
Broyden mixing:
rms(total) = 0.15372E+03 rms(broyden)= 0.15372E+03
rms(prec ) = 0.15375E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
7.6455 7.0503 4.3839 3.6116 2.5258 2.5258 2.0794 1.6552 1.2848 1.2848
1.1011 1.1011 1.0479 1.0479 0.9685 0.9685 0.7008 0.7008 0.8364 0.8364
0.8426 0.8023 0.6740 0.6740 0.6269 0.6269 0.6041 0.6041 0.2377 0.1654
0.0382 0.0048 0.0031 0.0031 0.0011 0.0011 0.0009 0.0009 0.0006 0.0006
0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8637.92290569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.31975655
PAW double counting = 7503.61223278 -7483.34458349
entropy T*S EENTRO = 0.00030290
eigenvalues EBANDS = -93445.38260332
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92609.81434452 eV
energy without entropy = -92609.81464741 energy(sigma->0) = -92609.81444548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.8861747E+05 (-0.4475882E+04)
number of electron 87.9948411 magnetization 2.8602075
augmentation part 2.5126067 magnetization 4.1853246
Broyden mixing:
rms(total) = 0.42935E+02 rms(broyden)= 0.42935E+02
rms(prec ) = 0.42956E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
7.6285 6.9899 4.3344 3.5775 2.7570 2.0992 1.5338 1.2420 1.2420 1.1329
1.1329 1.0385 1.0385 0.2670 0.2670 0.9048 0.7030 0.7030 0.8274 0.7509
0.6777 0.6777 0.6394 0.6055 0.6055 0.0237 0.0068 0.0068 0.0020 0.0020
0.0010 0.0010 0.0009 0.0009 0.0005 0.0005 0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8638.60579648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.28344560
PAW double counting = 7500.23232949 -7479.96542868
entropy T*S EENTRO = 0.01480318
eigenvalues EBANDS = -4827.20702786
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3992.34421899 eV
energy without entropy = -3992.35902217 energy(sigma->0) = -3992.34915338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.3049429E+04 (-0.6379464E+03)
number of electron 88.5811278 magnetization 3.3266678
augmentation part 2.2999557 magnetization 11.1157478
Broyden mixing:
rms(total) = 0.25698E+02 rms(broyden)= 0.25698E+02
rms(prec ) = 0.25741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
7.6288 6.9902 4.3361 3.5827 2.7555 2.0986 1.5337 1.2417 1.2417 1.1317
1.1317 1.0398 1.0398 0.2666 0.2666 0.9056 0.7029 0.7029 0.8307 0.7499
0.6770 0.6770 0.6401 0.6051 0.6051 0.0201 0.0201 0.0153 0.0153 0.0029
0.0029 0.0011 0.0009 0.0009 0.0009 0.0005 0.0005 0.0003 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8636.70597807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.46574470
PAW double counting = 7302.05126354 -7281.74963604
entropy T*S EENTRO = -0.05707547
eigenvalues EBANDS = -1779.82339788
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.91562345 eV
energy without entropy = -942.85854798 energy(sigma->0) = -942.89659829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1016097E+04 (-0.1271435E+04)
number of electron 88.8404549 magnetization 2.4932804
augmentation part 2.0176277 magnetization 16.6301664
Broyden mixing:
rms(total) = 0.26126E+02 rms(broyden)= 0.26126E+02
rms(prec ) = 0.26182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
7.6307 6.9910 4.3366 3.5813 2.7586 2.1009 1.5287 1.2410 1.2410 1.1334
1.1334 1.0371 1.0371 0.2596 0.2596 0.9020 0.7030 0.7030 0.8420 0.7381
0.6774 0.6702 0.6430 0.6051 0.6051 0.0366 0.0351 0.0351 0.0259 0.0235
0.0021 0.0021 0.0014 0.0014 0.0008 0.0008 0.0006 0.0006 0.0003 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8640.70244398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.41512901
PAW double counting = 7299.25494005 -7278.88695014
entropy T*S EENTRO = -0.04436975
eigenvalues EBANDS = -2792.95239992
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01263897 eV
energy without entropy = -1958.96826922 energy(sigma->0) = -1958.99784905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4090955E+04 (-0.2924333E+04)
number of electron 89.8766506 magnetization 2.3555663
augmentation part 1.4830785 magnetization 29.4659471
Broyden mixing:
rms(total) = 0.38323E+02 rms(broyden)= 0.38323E+02
rms(prec ) = 0.38403E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0154
7.6330 6.9902 4.3373 3.5844 2.7618 2.1008 1.5281 1.2406 1.2406 1.1347
1.1347 1.0402 1.0402 0.9023 0.7030 0.7030 0.8265 0.2603 0.2603 0.7549
0.6724 0.6724 0.6410 0.6048 0.6048 0.0609 0.0609 0.0409 0.0409 0.0388
0.0388 0.0027 0.0027 0.0009 0.0010 0.0009 0.0009 0.0005 0.0005 0.0003
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8617.64426280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.86445506
PAW double counting = 7300.88526656 -7280.46422339
entropy T*S EENTRO = -0.00580768
eigenvalues EBANDS = -6906.50659122
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6049.96770770 eV
energy without entropy = -6049.96190002 energy(sigma->0) = -6049.96577181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1285935E+05 (-0.1679260E+05)
number of electron 88.5142835 magnetization 2.5267527
augmentation part 1.2150184 magnetization 38.1704492
Broyden mixing:
rms(total) = 0.60050E+02 rms(broyden)= 0.60050E+02
rms(prec ) = 0.60141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9934
7.6331 6.9900 4.3375 3.5834 2.7628 2.1009 1.5279 1.2413 1.2413 1.1361
1.1361 1.0396 1.0396 0.9119 0.7029 0.7029 0.2639 0.2639 0.8109 0.7620
0.6723 0.6723 0.6407 0.6047 0.6047 0.0705 0.0705 0.0427 0.0427 0.0424
0.0424 0.0039 0.0020 0.0020 0.0017 0.0017 0.0009 0.0009 0.0005 0.0005
0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8612.75366666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.11340173
PAW double counting = 7275.07428384 -7254.63195284
entropy T*S EENTRO = 0.02085664
eigenvalues EBANDS = -19771.03995495
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18909.31357647 eV
energy without entropy = -18909.33443311 energy(sigma->0) = -18909.32052869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4676273E+05 (-0.5911340E+05)
number of electron 88.9058166 magnetization 0.7573635
augmentation part 0.7484655 magnetization 45.1084969
Broyden mixing:
rms(total) = 0.10042E+03 rms(broyden)= 0.10042E+03
rms(prec ) = 0.10049E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
7.5865 5.2407 3.7252 3.0022 2.0372 1.6774 1.1241 1.1241 1.2200 1.2200
0.3579 0.3579 0.9253 0.8098 0.8098 0.7318 0.6595 0.6555 0.6126 0.6037
0.0897 0.0773 0.0773 0.0374 0.0374 0.0249 0.0249 0.0178 0.0022 0.0022
0.0011 0.0011 0.0006 0.0005 0.0005 0.0003 0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8619.85992175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.29899460
PAW double counting = 7278.92122427 -7258.41009048
entropy T*S EENTRO = -0.00365045
eigenvalues EBANDS = -66526.89625537
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65672.04624342 eV
energy without entropy = -65672.04259297 energy(sigma->0) = -65672.04502661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1720107E+06 (-0.2366566E+06)
number of electron 88.5553014 magnetization 0.7935914
augmentation part 0.1512349 magnetization 53.4962691
Broyden mixing:
rms(total) = 0.12070E+03 rms(broyden)= 0.12070E+03
rms(prec ) = 0.12078E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8520
7.5865 5.2410 3.7250 3.0021 2.0435 1.6774 1.1247 1.1247 1.2200 1.2200
0.3566 0.3566 0.9227 0.8116 0.8116 0.7318 0.6672 0.6495 0.6130 0.6023
0.0938 0.0817 0.0817 0.0365 0.0365 0.0299 0.0299 0.0288 0.0177 0.0022
0.0022 0.0011 0.0011 0.0006 0.0006 0.0006 0.0003 0.0003 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8623.33661998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.77615947
PAW double counting = 7295.70112373 -7275.25447587
entropy T*S EENTRO = -0.05349665
eigenvalues EBANDS = -238534.50236701
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237682.76622055 eV
energy without entropy = -237682.71272389 energy(sigma->0) = -237682.74838833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.4023460E+05 (-0.1905449E+06)
number of electron 88.1139729 magnetization 0.8665619
augmentation part -0.3097112 magnetization 56.5509115
Broyden mixing:
rms(total) = 0.16947E+03 rms(broyden)= 0.16947E+03
rms(prec ) = 0.16954E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
7.5870 5.2411 3.7237 3.0020 2.0443 1.6757 1.1248 1.1248 1.2226 1.2226
0.3536 0.3536 0.9203 0.8118 0.8118 0.7315 0.6672 0.6502 0.6134 0.6014
0.0928 0.0767 0.0767 0.0401 0.0401 0.0340 0.0340 0.0378 0.0261 0.0181
0.0021 0.0021 0.0012 0.0012 0.0005 0.0005 0.0003 0.0003 0.0003 0.0003
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8620.69076113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.08777537
PAW double counting = 7320.61619451 -7300.16869771
entropy T*S EENTRO = 0.00002193
eigenvalues EBANDS = -198302.91092031
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197448.16293158 eV
energy without entropy = -197448.16295350 energy(sigma->0) = -197448.16293889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4371343E+06 (-0.6294378E+06)
number of electron 87.7046517 magnetization 0.8505093
augmentation part -0.9244100 magnetization 62.0155304
Broyden mixing:
rms(total) = 0.20404E+03 rms(broyden)= 0.20404E+03
rms(prec ) = 0.20412E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
7.5881 5.2413 3.7257 3.0032 2.0502 1.6718 1.1242 1.1242 1.2233 1.2233
0.3529 0.3529 0.9176 0.8151 0.8151 0.7319 0.6701 0.6469 0.6130 0.6018
0.0936 0.0734 0.0734 0.0471 0.0471 0.0384 0.0337 0.0337 0.0180 0.0153
0.0027 0.0021 0.0021 0.0016 0.0016 0.0007 0.0007 0.0005 0.0005 0.0003
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5666.47521395
-Hartree energ DENC = -8622.65438622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.84699915
PAW double counting = 7317.18307743 -7296.73986630
entropy T*S EENTRO = 0.02058586
eigenvalues EBANDS = -635435.01418852
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -634582.45432283 eV
energy without entropy = -634582.47490869 energy(sigma->0) = -634582.46118478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
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| 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 = 10 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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