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 13:33:52
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 0.766 0.415 0.591- 2 1.03 3 1.04
2 0.786 0.437 0.651- 1 1.03
3 0.806 0.422 0.548- 1 1.04
4 0.146 0.519 0.365- 25 1.10
5 0.200 0.614 0.371- 25 1.10
6 0.217 0.527 0.293- 25 1.10
7 0.105 0.553 0.657- 26 1.10
8 0.146 0.642 0.599- 26 1.10
9 0.101 0.558 0.538- 26 1.10
10 0.415 0.435 0.294- 27 1.10
11 0.413 0.345 0.372- 27 1.10
12 0.341 0.414 0.357- 27 1.10
13 0.524 0.275 0.573- 28 1.10
14 0.528 0.349 0.481- 28 1.09
15 0.549 0.389 0.590- 28 1.12
16 0.242 0.693 0.505- 29 1.10
17 0.299 0.669 0.593- 29 1.10
18 0.325 0.659 0.480- 29 1.10
19 0.436 0.621 0.559- 30 1.10
20 0.445 0.558 0.659- 30 1.10
21 0.508 0.553 0.575- 30 1.10
22 0.319 0.449 0.641- 24 1.10
23 0.304 0.380 0.548- 24 1.11
24 0.321 0.448 0.568- 22 1.10 23 1.11 32 1.86 31 1.87
25 0.198 0.541 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.133 0.570 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.396 0.413 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.515 0.344 0.552- 14 1.09 13 1.10 15 1.12 36 1.43
29 0.283 0.648 0.526- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.454 0.557 0.586- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.411 0.460 0.535- 35 1.66 36 1.67 30 1.87 24 1.87
32 0.257 0.528 0.526- 33 1.67 34 1.67 24 1.86 29 1.88
33 0.239 0.495 0.423- 25 1.42 32 1.67
34 0.192 0.516 0.595- 26 1.42 32 1.67
35 0.420 0.474 0.425- 27 1.43 31 1.66
36 0.446 0.364 0.567- 28 1.43 31 1.67
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)
0.766092950 0.415172620 0.590987520
0.785688020 0.436677620 0.650982640
0.806316090 0.421800140 0.547687470
0.145996200 0.518894250 0.365139560
0.199781380 0.614277500 0.370612110
0.216848520 0.527039500 0.293141490
0.104984540 0.553297000 0.657071720
0.145909900 0.641745250 0.599153180
0.101179890 0.557966650 0.538255680
0.415188430 0.435161830 0.294266830
0.413153110 0.344595920 0.371810080
0.340700420 0.413743170 0.357129370
0.523526670 0.274725130 0.573146150
0.527641300 0.349394730 0.481102060
0.549108260 0.388553740 0.590072260
0.242337300 0.693262810 0.504803180
0.298907270 0.669316670 0.592518010
0.325027070 0.658518020 0.479571930
0.436367560 0.620802680 0.559016100
0.445056600 0.557883570 0.658963890
0.507941020 0.552986840 0.575428220
0.318996300 0.448646460 0.641482080
0.303747720 0.380467950 0.547994520
0.320741680 0.447714520 0.567900320
0.198347730 0.541402180 0.360681650
0.133451390 0.570092730 0.596653570
0.395831610 0.413402340 0.359396790
0.514759910 0.343773280 0.551584100
0.282906980 0.648222400 0.525573350
0.453608010 0.556879490 0.586476730
0.410531080 0.459567040 0.534527190
0.256836390 0.527916490 0.526484720
0.238999160 0.494922820 0.423133300
0.191658270 0.515580190 0.594570030
0.419952120 0.473749700 0.425442490
0.446135150 0.364173680 0.567149340
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)
0.76609295 0.41517262 0.59098752
0.78568802 0.43667762 0.65098264
0.80631609 0.42180014 0.54768747
0.14599620 0.51889425 0.36513956
0.19978138 0.61427750 0.37061211
0.21684852 0.52703950 0.29314149
0.10498454 0.55329700 0.65707172
0.14590990 0.64174525 0.59915318
0.10117989 0.55796665 0.53825568
0.41518843 0.43516183 0.29426683
0.41315311 0.34459592 0.37181008
0.34070042 0.41374317 0.35712937
0.52352667 0.27472513 0.57314615
0.52764130 0.34939473 0.48110206
0.54910826 0.38855374 0.59007226
0.24233730 0.69326281 0.50480318
0.29890727 0.66931667 0.59251801
0.32502707 0.65851802 0.47957193
0.43636756 0.62080268 0.55901610
0.44505660 0.55788357 0.65896389
0.50794102 0.55298684 0.57542822
0.31899630 0.44864646 0.64148208
0.30374772 0.38046795 0.54799452
0.32074168 0.44771452 0.56790032
0.19834773 0.54140218 0.36068165
0.13345139 0.57009273 0.59665357
0.39583161 0.41340234 0.35939679
0.51475991 0.34377328 0.55158410
0.28290698 0.64822240 0.52557335
0.45360801 0.55687949 0.58647673
0.41053108 0.45956704 0.53452719
0.25683639 0.52791649 0.52648472
0.23899916 0.49492282 0.42313330
0.19165827 0.51558019 0.59457003
0.41995212 0.47374970 0.42544249
0.44613515 0.36417368 0.56714934
position of ions in cartesian coordinates (Angst):
15.32185900 6.22758930 8.86481280
15.71376040 6.55016430 9.76473960
16.12632180 6.32700210 8.21531205
2.91992400 7.78341375 5.47709340
3.99562760 9.21416250 5.55918165
4.33697040 7.90559250 4.39712235
2.09969080 8.29945500 9.85607580
2.91819800 9.62617875 8.98729770
2.02359780 8.36949975 8.07383520
8.30376860 6.52742745 4.41400245
8.26306220 5.16893880 5.57715120
6.81400840 6.20614755 5.35694055
10.47053340 4.12087695 8.59719225
10.55282600 5.24092095 7.21653090
10.98216520 5.82830610 8.85108390
4.84674600 10.39894215 7.57204770
5.97814540 10.03975005 8.88777015
6.50054140 9.87777030 7.19357895
8.72735120 9.31204020 8.38524150
8.90113200 8.36825355 9.88445835
10.15882040 8.29480260 8.63142330
6.37992600 6.72969690 9.62223120
6.07495440 5.70701925 8.21991780
6.41483360 6.71571780 8.51850480
3.96695460 8.12103270 5.41022475
2.66902780 8.55139095 8.94980355
7.91663220 6.20103510 5.39095185
10.29519820 5.15659920 8.27376150
5.65813960 9.72333600 7.88360025
9.07216020 8.35319235 8.79715095
8.21062160 6.89350560 8.01790785
5.13672780 7.91874735 7.89727080
4.77998320 7.42384230 6.34699950
3.83316540 7.73370285 8.91855045
8.39904240 7.10624550 6.38163735
8.92270300 5.46260520 8.50724010
--------------------------------------------------------------------------------------------------------
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 541226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. 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 2532
Maximum index for augmentation-charges 2256 (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 : 400
total energy-change (2. order) : 0.6231304E+03 (-0.2138794E+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 = 5590.28834377
-Hartree energ DENC = -8155.30681343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04680600
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01937697
eigenvalues EBANDS = -609.03714540
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 623.13041657 eV
energy without entropy = 623.14979353 energy(sigma->0) = 623.13687556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5460384E+03 (-0.4938565E+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 = 5590.28834377
-Hartree energ DENC = -8155.30681343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04680600
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02728757
eigenvalues EBANDS = -1155.12219824
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.09202826 eV
energy without entropy = 77.06474070 energy(sigma->0) = 77.08293241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2253827E+03 (-0.2238916E+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 = 5590.28834377
-Hartree energ DENC = -8155.30681343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04680600
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02689152
eigenvalues EBANDS = -1380.50447728
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.29064682 eV
energy without entropy = -148.31753834 energy(sigma->0) = -148.29961066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2099803E+02 (-0.2089864E+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 = 5590.28834377
-Hartree energ DENC = -8155.30681343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04680600
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01675980
eigenvalues EBANDS = -1401.49238049
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.28868176 eV
energy without entropy = -169.30544156 energy(sigma->0) = -169.29426836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4488251E+00 (-0.4485923E+00)
number of electron 86.9999936 magnetization 30.9695109
augmentation part 4.2651002 magnetization 30.1118686
Broyden mixing:
rms(total) = 0.41827E+01 rms(broyden)= 0.41800E+01
rms(prec ) = 0.43555E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8155.30681343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04680600
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01699792
eigenvalues EBANDS = -1401.94144369
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.73750683 eV
energy without entropy = -169.75450475 energy(sigma->0) = -169.74317281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9878772E+02 (-0.2413272E+02)
number of electron 86.9999935 magnetization 26.4607188
augmentation part 3.8646174 magnetization 25.1566410
Broyden mixing:
rms(total) = 0.20305E+01 rms(broyden)= 0.20295E+01
rms(prec ) = 0.21147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8358.10522990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.81188856
PAW double counting = 4233.92731300 -4213.45277897
entropy T*S EENTRO = 0.01720253
eigenvalues EBANDS = -1194.86476675
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.94978595 eV
energy without entropy = -70.96698848 energy(sigma->0) = -70.95552013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5021659E+02 (-0.4049907E+01)
number of electron 86.9999936 magnetization 22.4707940
augmentation part 3.5863252 magnetization 21.2362399
Broyden mixing:
rms(total) = 0.12862E+01 rms(broyden)= 0.12859E+01
rms(prec ) = 0.13246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9141
1.0462 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8463.12029273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.92445242
PAW double counting = 5739.52423349 -5719.79158746
entropy T*S EENTRO = 0.01700198
eigenvalues EBANDS = -1103.43677412
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.16638083 eV
energy without entropy = -121.18338282 energy(sigma->0) = -121.17204816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1501544E+02 (-0.6367733E+00)
number of electron 86.9999936 magnetization 16.8942508
augmentation part 3.5729615 magnetization 15.7344595
Broyden mixing:
rms(total) = 0.82363E+00 rms(broyden)= 0.82356E+00
rms(prec ) = 0.84746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
1.7204 1.1159 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8502.66410122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.99367532
PAW double counting = 6643.87706282 -6624.01991435
entropy T*S EENTRO = 0.01928659
eigenvalues EBANDS = -1070.10441758
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.18182285 eV
energy without entropy = -136.20110944 energy(sigma->0) = -136.18825171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2895806E+02 (-0.1258867E+01)
number of electron 86.9999936 magnetization 13.7635945
augmentation part 3.5869544 magnetization 12.6621987
Broyden mixing:
rms(total) = 0.40781E+00 rms(broyden)= 0.40764E+00
rms(prec ) = 0.41800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
2.2062 1.3127 0.7612 0.6804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8539.87386711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.56358561
PAW double counting = 7469.73417210 -7449.70940927
entropy T*S EENTRO = 0.02779074
eigenvalues EBANDS = -1041.59873572
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.13987806 eV
energy without entropy = -165.16766881 energy(sigma->0) = -165.14914165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1155598E+02 (-0.5584535E+00)
number of electron 86.9999937 magnetization 10.4246181
augmentation part 3.5591674 magnetization 9.3430070
Broyden mixing:
rms(total) = 0.31097E+00 rms(broyden)= 0.31084E+00
rms(prec ) = 0.31973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
1.8954 1.8954 0.8280 0.8280 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8554.22918324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.97491126
PAW double counting = 7622.41244702 -7602.34052735
entropy T*S EENTRO = 0.03364092
eigenvalues EBANDS = -1031.26373638
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.69586220 eV
energy without entropy = -176.72950312 energy(sigma->0) = -176.70707584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6939931E+01 (-0.3336522E+00)
number of electron 86.9999937 magnetization 6.5171516
augmentation part 3.5361974 magnetization 5.4826567
Broyden mixing:
rms(total) = 0.21239E+00 rms(broyden)= 0.21230E+00
rms(prec ) = 0.21827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
2.5760 2.5760 1.1496 0.8819 0.7076 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8556.01123833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.63627090
PAW double counting = 7528.97614971 -7508.83061325
entropy T*S EENTRO = 0.03064263
eigenvalues EBANDS = -1031.15359088
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.63579365 eV
energy without entropy = -183.66643628 energy(sigma->0) = -183.64600786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4600633E+01 (-0.2370392E+00)
number of electron 86.9999937 magnetization 5.0836855
augmentation part 3.5315723 magnetization 4.1190672
Broyden mixing:
rms(total) = 0.14316E+00 rms(broyden)= 0.14299E+00
rms(prec ) = 0.14811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.9841 2.5074 1.2264 0.7854 0.6384 0.7461 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8557.57471206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.82135430
PAW double counting = 7445.58358253 -7425.34982379
entropy T*S EENTRO = 0.02670894
eigenvalues EBANDS = -1030.46012171
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.23642620 eV
energy without entropy = -188.26313514 energy(sigma->0) = -188.24532918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1077381E+01 (-0.3080546E-01)
number of electron 86.9999937 magnetization 3.5316279
augmentation part 3.5256087 magnetization 2.5552602
Broyden mixing:
rms(total) = 0.95297E-01 rms(broyden)= 0.95255E-01
rms(prec ) = 0.99682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
4.1777 2.3362 1.2673 0.8455 0.8455 0.8658 0.6162 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8559.25416671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.91060700
PAW double counting = 7421.67298945 -7401.44268031
entropy T*S EENTRO = 0.03496168
eigenvalues EBANDS = -1028.95210432
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.31380762 eV
energy without entropy = -189.34876931 energy(sigma->0) = -189.32546152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1019917E+01 (-0.2281092E-01)
number of electron 86.9999937 magnetization 2.8699944
augmentation part 3.5316997 magnetization 1.9207467
Broyden mixing:
rms(total) = 0.81362E-01 rms(broyden)= 0.81168E-01
rms(prec ) = 0.86682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
4.5385 2.1655 1.6505 0.9397 0.9397 0.6820 0.6820 0.6733 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.46648566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.83351144
PAW double counting = 7375.08519239 -7354.84241984
entropy T*S EENTRO = 0.03295630
eigenvalues EBANDS = -1029.69306532
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.33372510 eV
energy without entropy = -190.36668141 energy(sigma->0) = -190.34471054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3698669E+00 (-0.1935870E-02)
number of electron 86.9999937 magnetization 2.0671254
augmentation part 3.5312261 magnetization 1.1358907
Broyden mixing:
rms(total) = 0.48063E-01 rms(broyden)= 0.48016E-01
rms(prec ) = 0.50758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
5.2529 2.0919 1.8282 1.1496 0.8939 0.8939 0.6800 0.6208 0.6981 0.6981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8559.39946800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.51257804
PAW double counting = 7374.97622855 -7354.74945045
entropy T*S EENTRO = 0.03569890
eigenvalues EBANDS = -1028.79576461
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.70359198 eV
energy without entropy = -190.73929089 energy(sigma->0) = -190.71549162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5584330E+00 ( 0.4698877E-02)
number of electron 86.9999937 magnetization 1.5406638
augmentation part 3.5291150 magnetization 0.6152815
Broyden mixing:
rms(total) = 0.31877E-01 rms(broyden)= 0.31810E-01
rms(prec ) = 0.33880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
5.6979 2.2287 2.2287 1.3174 0.6828 0.6828 1.0446 0.9341 0.7551 0.6286
0.6428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8559.08453572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.90638850
PAW double counting = 7356.96727189 -7336.74565391
entropy T*S EENTRO = 0.03561943
eigenvalues EBANDS = -1029.05770076
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.26202499 eV
energy without entropy = -191.29764442 energy(sigma->0) = -191.27389814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3999098E+00 ( 0.9710629E-02)
number of electron 86.9999937 magnetization 1.2627116
augmentation part 3.5258244 magnetization 0.3478672
Broyden mixing:
rms(total) = 0.18246E-01 rms(broyden)= 0.18200E-01
rms(prec ) = 0.19765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
6.1639 2.4936 2.4936 1.3600 1.0044 0.9309 0.9309 0.6696 0.6696 0.7553
0.6281 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8559.06421083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.52299462
PAW double counting = 7364.48025808 -7344.26476082
entropy T*S EENTRO = 0.03554034
eigenvalues EBANDS = -1029.08834172
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.66193474 eV
energy without entropy = -191.69747509 energy(sigma->0) = -191.67378152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2372502E+00 ( 0.1131374E-01)
number of electron 86.9999937 magnetization 1.1047202
augmentation part 3.5272057 magnetization 0.2010604
Broyden mixing:
rms(total) = 0.10263E-01 rms(broyden)= 0.10241E-01
rms(prec ) = 0.11172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
6.5541 2.7040 2.5372 1.3351 1.1839 1.1839 0.6724 0.6724 0.8759 0.8759
0.7073 0.6362 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.57418303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26256203
PAW double counting = 7365.95807918 -7345.74132649
entropy T*S EENTRO = 0.03573355
eigenvalues EBANDS = -1029.55663574
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.89918492 eV
energy without entropy = -191.93491848 energy(sigma->0) = -191.91109611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1464696E+00 ( 0.8667364E-02)
number of electron 86.9999937 magnetization 1.0467840
augmentation part 3.5290466 magnetization 0.1503674
Broyden mixing:
rms(total) = 0.73240E-02 rms(broyden)= 0.72988E-02
rms(prec ) = 0.80737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
6.6796 3.0606 2.4314 1.4918 1.4918 0.9589 0.9589 0.6699 0.6699 0.8062
0.8062 0.7375 0.6315 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.06725406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.09844651
PAW double counting = 7368.79018696 -7348.56948202
entropy T*S EENTRO = 0.03576159
eigenvalues EBANDS = -1030.04989908
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.04565452 eV
energy without entropy = -192.08141611 energy(sigma->0) = -192.05757505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.8789260E-01 ( 0.5050969E-02)
number of electron 86.9999937 magnetization 1.0204126
augmentation part 3.5281355 magnetization 0.1272784
Broyden mixing:
rms(total) = 0.44759E-02 rms(broyden)= 0.44554E-02
rms(prec ) = 0.50166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5718
6.8690 3.4683 2.2416 1.9551 1.5552 0.9329 0.9329 0.6674 0.6674 0.8161
0.8161 0.7168 0.7168 0.6104 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.00713008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02975278
PAW double counting = 7375.11270402 -7354.89255836
entropy T*S EENTRO = 0.03573072
eigenvalues EBANDS = -1030.12863177
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13354712 eV
energy without entropy = -192.16927783 energy(sigma->0) = -192.14545736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2912406E+02 (-0.1743150E+02)
number of electron 86.9999931 magnetization 1.0204720
augmentation part 3.2951263 magnetization -1.6445287
Broyden mixing:
rms(total) = 0.97452E+00 rms(broyden)= 0.97121E+00
rms(prec ) = 0.10495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
6.8707 3.4713 2.2515 1.9190 1.5686 0.9274 0.9274 0.6673 0.6673 0.8167
0.8167 0.7196 0.7196 0.6090 0.6090 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8557.89640012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00028726
PAW double counting = 7376.43877889 -7356.21840091
entropy T*S EENTRO = -0.05736354
eigenvalues EBANDS = -1059.24109576
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.25760861 eV
energy without entropy = -221.20024506 energy(sigma->0) = -221.23848742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6840361E+05 (-0.6820488E+05)
number of electron 86.9999887 magnetization 1.0206750
augmentation part 2.2262632 magnetization -13.2202451
Broyden mixing:
rms(total) = 0.77699E+01 rms(broyden)= 0.77604E+01
rms(prec ) = 0.81078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
6.8711 3.4808 2.2487 1.9081 1.5729 0.9274 0.9274 0.6673 0.6673 0.8186
0.8186 0.7181 0.7181 0.6074 0.6074 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8557.89197944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.07620003
PAW double counting = 7376.45865517 -7356.23826612
entropy T*S EENTRO = -0.01307361
eigenvalues EBANDS = -69462.97578262
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68624.86766101 eV
energy without entropy = -68624.85458740 energy(sigma->0) = -68624.86330314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.4010139E+05 (-0.2879362E+05)
number of electron 86.9999904 magnetization 1.0086357
augmentation part 3.4184210 magnetization -0.4960507
Broyden mixing:
rms(total) = 0.37030E+01 rms(broyden)= 0.36975E+01
rms(prec ) = 0.38431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
6.8693 3.4895 2.2190 1.9444 1.5440 0.9310 0.9310 0.6672 0.6672 0.8310
0.8310 0.6992 0.6992 0.6072 0.6072 0.0004 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8557.91093016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.94549599
PAW double counting = 7376.91572354 -7356.69531321
entropy T*S EENTRO = 0.00641311
eigenvalues EBANDS = -29362.45364634
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28523.47567149 eV
energy without entropy = -28523.48208460 energy(sigma->0) = -28523.47780919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.2833256E+05 (-0.1546473E+03)
number of electron 86.9999980 magnetization 1.0119181
augmentation part 3.9729374 magnetization 0.5491881
Broyden mixing:
rms(total) = 0.18916E+01 rms(broyden)= 0.18894E+01
rms(prec ) = 0.19543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
6.8701 3.4886 2.2144 1.9638 1.5415 0.9306 0.9306 0.6670 0.6670 0.8264
0.8264 0.6957 0.6957 0.6071 0.6071 0.0007 0.0007 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8557.94057429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.82342319
PAW double counting = 7377.96470107 -7357.74508315
entropy T*S EENTRO = 0.02755751
eigenvalues EBANDS = -1029.76211216
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.91550225 eV
energy without entropy = -190.94305976 energy(sigma->0) = -190.92468809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2416861E+05 (-0.2412167E+05)
number of electron 87.0001793 magnetization 1.0076001
augmentation part 3.1511054 magnetization -3.6062619
Broyden mixing:
rms(total) = 0.10802E+02 rms(broyden)= 0.10800E+02
rms(prec ) = 0.10917E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
6.8703 3.4915 2.1968 1.9829 1.5393 0.9274 0.9274 0.6668 0.6668 0.8272
0.8272 0.6981 0.6981 0.6089 0.6089 0.0008 0.0008 0.0005 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.04880678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.65359639
PAW double counting = 7377.81056517 -7357.59262864
entropy T*S EENTRO = -0.04094160
eigenvalues EBANDS = -25198.02308158
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24359.52471146 eV
energy without entropy = -24359.48376986 energy(sigma->0) = -24359.51106426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1446722E+06 (-0.1690141E+06)
number of electron 87.0041546 magnetization 1.0042900
augmentation part 2.9812167 magnetization -4.9005278
Broyden mixing:
rms(total) = 0.25528E+02 rms(broyden)= 0.25527E+02
rms(prec ) = 0.25558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
6.8706 3.4951 2.2031 1.9867 1.5324 0.9291 0.9291 0.6669 0.6669 0.8295
0.8295 0.6970 0.6970 0.6083 0.6083 0.0008 0.0008 0.0006 0.0006 0.0003
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.18023637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.90039317
PAW double counting = 7378.55605757 -7358.33861948
entropy T*S EENTRO = -0.09107077
eigenvalues EBANDS = -169870.30634684
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169031.74323714 eV
energy without entropy = -169031.65216637 energy(sigma->0) = -169031.71288022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1652772E+06 (-0.3773655E+04)
number of electron 87.3844700 magnetization 1.0013810
augmentation part 3.0547983 magnetization -4.1651932
Broyden mixing:
rms(total) = 0.21652E+02 rms(broyden)= 0.21652E+02
rms(prec ) = 0.21697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
6.8708 3.4948 2.2019 1.9890 1.5331 0.9292 0.9292 0.6669 0.6669 0.8294
0.8294 0.6968 0.6968 0.6086 0.6086 0.0007 0.0007 0.0005 0.0005 0.0004
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.32988202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.76491428
PAW double counting = 7380.36521858 -7360.14765927
entropy T*S EENTRO = -0.00760226
eigenvalues EBANDS = -4592.89349094
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3754.53191605 eV
energy without entropy = -3754.52431379 energy(sigma->0) = -3754.52938196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.2239850E+04 (-0.1462794E+04)
number of electron 87.7560301 magnetization 1.0137035
augmentation part 3.1607765 magnetization -3.4653447
Broyden mixing:
rms(total) = 0.69266E+01 rms(broyden)= 0.69258E+01
rms(prec ) = 0.70155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
6.8718 3.5009 2.2014 1.9947 1.5282 0.9309 0.9309 0.6668 0.6668 0.8563
0.8003 0.6966 0.6966 0.6080 0.6080 0.0012 0.0012 0.0008 0.0008 0.0005
0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.37995105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.04075704
PAW double counting = 7380.74689908 -7360.52945852
entropy T*S EENTRO = -0.02555970
eigenvalues EBANDS = -2353.25081279
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1514.68154036 eV
energy without entropy = -1514.65598066 energy(sigma->0) = -1514.67302046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8319494E+03 (-0.4406876E+03)
number of electron 90.5228291 magnetization 0.9396772
augmentation part 2.1663925 magnetization -22.5125645
Broyden mixing:
rms(total) = 0.14302E+02 rms(broyden)= 0.14301E+02
rms(prec ) = 0.14458E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9827
6.8692 3.5158 2.1033 2.1033 1.5019 0.9301 0.9301 0.6666 0.6666 0.9169
0.7767 0.6886 0.6886 0.6133 0.6026 0.0024 0.0024 0.0022 0.0017 0.0009
0.0009 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8557.84552026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.03983836
PAW double counting = 7364.62400523 -7344.39983286
entropy T*S EENTRO = 0.02169503
eigenvalues EBANDS = -3185.78766975
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2346.63089867 eV
energy without entropy = -2346.65259369 energy(sigma->0) = -2346.63813034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9235634E+04 (-0.8639479E+04)
number of electron 90.2759954 magnetization 0.9490270
augmentation part 2.1411551 magnetization -24.2269269
Broyden mixing:
rms(total) = 0.14966E+02 rms(broyden)= 0.14965E+02
rms(prec ) = 0.15142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
6.8692 3.5188 2.1046 2.1046 1.5002 0.9304 0.9304 0.6665 0.6665 0.9171
0.7758 0.6887 0.6887 0.6115 0.6031 0.0031 0.0026 0.0026 0.0017 0.0017
0.0009 0.0009 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.74041029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.01631248
PAW double counting = 7372.48988845 -7352.26833516
entropy T*S EENTRO = 0.01809349
eigenvalues EBANDS = -12422.49660630
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11582.26447176 eV
energy without entropy = -11582.28256525 energy(sigma->0) = -11582.27050292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3727024E+06 (-0.2009905E+04)
number of electron 88.4871905 magnetization 0.9471593
augmentation part 2.0633969 magnetization -22.4251980
Broyden mixing:
rms(total) = 0.17137E+02 rms(broyden)= 0.17136E+02
rms(prec ) = 0.17356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
6.8687 3.5237 2.1024 2.1024 1.4999 0.9330 0.9330 0.9311 0.6666 0.6666
0.7706 0.6833 0.6833 0.6008 0.6156 0.0035 0.0024 0.0024 0.0023 0.0023
0.0019 0.0009 0.0009 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.77654625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.10675340
PAW double counting = 7373.53994789 -7353.31896654
entropy T*S EENTRO = 0.02817791
eigenvalues EBANDS = -385124.91435624
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384284.61840425 eV
energy without entropy = -384284.64658216 energy(sigma->0) = -384284.62779688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1855765E+07 (-0.6891696E+06)
number of electron 86.8739539 magnetization 0.9008192
augmentation part 0.8368202 magnetization -51.0084681
Broyden mixing:
rms(total) = 0.34148E+02 rms(broyden)= 0.34148E+02
rms(prec ) = 0.34489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
6.8687 3.5403 2.1149 2.1149 1.4787 0.9338 0.9338 0.9393 0.6667 0.6667
0.7630 0.6845 0.6845 0.6106 0.6006 0.0032 0.0028 0.0028 0.0025 0.0025
0.0019 0.0019 0.0009 0.0009 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.09920013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.22957534
PAW double counting = 7371.43469489 -7351.21060603
entropy T*S EENTRO = 0.00076893
eigenvalues EBANDS = -2240889.79105443
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2240049.71923585 eV
energy without entropy = -2240049.72000478 energy(sigma->0) = -2240049.71949216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1144551E+07 (-0.9982866E+06)
number of electron 87.7812200 magnetization 0.9068900
augmentation part 0.5024399 magnetization -47.8992506
Broyden mixing:
rms(total) = 0.52994E+02 rms(broyden)= 0.52994E+02
rms(prec ) = 0.53216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
6.8689 3.5398 2.1146 2.1146 1.4797 0.9338 0.9338 0.9383 0.6667 0.6667
0.7632 0.6847 0.6847 0.6010 0.6101 0.0032 0.0027 0.0027 0.0024 0.0024
0.0018 0.0018 0.0009 0.0009 0.0003 0.0003 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.92513174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.54942857
PAW double counting = 7372.21092268 -7351.99113419
entropy T*S EENTRO = -0.00308723
eigenvalues EBANDS = -1096337.63972936
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1095499.08214569 eV
energy without entropy = -1095499.07905846 energy(sigma->0) = -1095499.08111661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5582032E+07 (-0.5981589E+07)
number of electron 88.2319118 magnetization 0.8971720
augmentation part 0.8770876 magnetization -36.8337174
Broyden mixing:
rms(total) = 0.65465E+02 rms(broyden)= 0.65464E+02
rms(prec ) = 0.65596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8145
6.8689 3.5399 2.1147 2.1147 1.4795 0.9338 0.9338 0.9385 0.6667 0.6667
0.7631 0.6847 0.6847 0.6012 0.6101 0.0032 0.0027 0.0027 0.0024 0.0024
0.0018 0.0018 0.0009 0.0009 0.0003 0.0003 0.0001 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.85103786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.89633174
PAW double counting = 7371.61668119 -7351.39687204
entropy T*S EENTRO = -0.03160773
eigenvalues EBANDS = -6678369.75169497
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6677530.80161410 eV
energy without entropy = -6677530.77000637 energy(sigma->0) = -6677530.79107819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1708116E+06 (-0.4300192E+07)
number of electron 87.4080199 magnetization 0.8997780
augmentation part 0.7892872 magnetization -45.3982357
Broyden mixing:
rms(total) = 0.72603E+02 rms(broyden)= 0.72602E+02
rms(prec ) = 0.72748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
6.8691 3.5426 2.1140 2.1140 1.4794 0.9338 0.9338 0.9400 0.6667 0.6667
0.7620 0.6845 0.6845 0.6060 0.6060 0.0032 0.0027 0.0027 0.0025 0.0025
0.0018 0.0018 0.0009 0.0009 0.0005 0.0005 0.0004 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.87413006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.98744376
PAW double counting = 7370.59462686 -7350.37429002
entropy T*S EENTRO = -0.00070351
eigenvalues EBANDS = -6507558.21733037
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6506719.16779776 eV
energy without entropy = -6506719.16709425 energy(sigma->0) = -6506719.16756326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3928809E+07 (-0.1007067E+08)
number of electron 87.1363439 magnetization 0.8886430
augmentation part 0.3678816 magnetization -56.5119533
Broyden mixing:
rms(total) = 0.10501E+03 rms(broyden)= 0.10501E+03
rms(prec ) = 0.10513E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
6.8682 3.5474 2.1147 2.1147 1.4736 0.9348 0.9348 0.9481 0.6666 0.6666
0.7590 0.6832 0.6832 0.6061 0.6061 0.0033 0.0028 0.0028 0.0024 0.0024
0.0019 0.0019 0.0009 0.0009 0.0007 0.0004 0.0004 0.0003 0.0003 0.0003
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.75028749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.85755096
PAW double counting = 7368.56273847 -7348.34175046
entropy T*S EENTRO = 0.01484032
eigenvalues EBANDS = -10436367.53446900
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10435528.47479162 eV
energy without entropy =-10435528.48963194 energy(sigma->0) =-10435528.47973839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.7157320E+07 (-0.3172814E+07)
number of electron 87.6050422 magnetization 0.9001423
augmentation part 1.2775018 magnetization -24.3381102
Broyden mixing:
rms(total) = 0.10040E+03 rms(broyden)= 0.10040E+03
rms(prec ) = 0.10046E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
6.8695 3.5474 2.1186 2.1186 1.4764 0.9354 0.9354 0.9432 0.6667 0.6667
0.7566 0.6855 0.6855 0.6054 0.6054 0.0032 0.0027 0.0027 0.0025 0.0025
0.0018 0.0018 0.0009 0.0009 0.0006 0.0006 0.0004 0.0004 0.0004 0.0003
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.79211841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.98548893
PAW double counting = 7368.27723906 -7348.05613782
entropy T*S EENTRO = 0.02870995
eigenvalues EBANDS = -3279047.35556943
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3278208.19580214 eV
energy without entropy = -3278208.22451209 energy(sigma->0) = -3278208.20537212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5471167E+06 (-0.3590661E+07)
number of electron 89.1488018 magnetization 0.8987651
augmentation part 0.7410690 magnetization -43.0411675
Broyden mixing:
rms(total) = 0.13992E+03 rms(broyden)= 0.13992E+03
rms(prec ) = 0.13998E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
6.8710 3.5486 2.1187 2.1187 1.4782 0.9328 0.9328 0.9400 0.6666 0.6666
0.7550 0.6888 0.6888 0.6048 0.6048 0.0030 0.0025 0.0025 0.0025 0.0025
0.0018 0.0015 0.0015 0.0009 0.0009 0.0006 0.0006 0.0005 0.0003 0.0003
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.60767981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.80015571
PAW double counting = 7365.81720644 -7345.59569798
entropy T*S EENTRO = -0.01357163
eigenvalues EBANDS = -3826163.99042529
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3825324.87342698 eV
energy without entropy = -3825324.85985535 energy(sigma->0) = -3825324.86890310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1710354E+07 (-0.4897622E+07)
number of electron 87.5864949 magnetization 0.6996017
augmentation part 1.2232625 magnetization -28.4114522
Broyden mixing:
rms(total) = 0.11372E+03 rms(broyden)= 0.11372E+03
rms(prec ) = 0.11378E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
6.8698 3.5595 2.1250 2.1250 1.4610 0.9359 0.9359 0.9533 0.6666 0.6666
0.7540 0.6852 0.6852 0.6142 0.5865 0.0030 0.0026 0.0026 0.0023 0.0023
0.0019 0.0019 0.0015 0.0015 0.0009 0.0009 0.0004 0.0005 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8558.60935151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.80421139
PAW double counting = 7365.92962899 -7345.70789682
entropy T*S EENTRO = -0.02069628
eigenvalues EBANDS = -5536518.73171857
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5535678.61923721 eV
energy without entropy = -5535678.59854094 energy(sigma->0) = -5535678.61233845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1569185E+07 (-0.3186029E+07)
number of electron 88.3874812 magnetization 0.6844006
augmentation part 0.9952990 magnetization -38.8270205
Broyden mixing:
rms(total) = 0.12553E+03 rms(broyden)= 0.12553E+03
rms(prec ) = 0.12560E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
6.8699 3.5595 2.1250 2.1250 1.4610 0.9359 0.9359 0.9532 0.6666 0.6666
0.7541 0.6851 0.6851 0.6142 0.5866 0.0030 0.0026 0.0026 0.0023 0.0023
0.0019 0.0019 0.0015 0.0015 0.0009 0.0009 0.0004 0.0005 0.0003 0.0003
0.0003 0.0003 0.0000 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8560.45865467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.88353153
PAW double counting = 7389.62252355 -7369.41519445
entropy T*S EENTRO = -0.01294266
eigenvalues EBANDS = -3967330.80396606
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3966493.46811718 eV
energy without entropy = -3966493.45517452 energy(sigma->0) = -3966493.46380296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2195121E+07 (-0.3822598E+07)
number of electron 87.0755268 magnetization 0.6122726
augmentation part 2.4838253 magnetization -1.3559117
Broyden mixing:
rms(total) = 0.63986E+02 rms(broyden)= 0.63985E+02
rms(prec ) = 0.64015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
6.8695 3.5594 2.1247 2.1247 1.4605 0.9358 0.9358 0.9550 0.6666 0.6666
0.7529 0.6854 0.6854 0.6140 0.5872 0.0029 0.0026 0.0026 0.0021 0.0021
0.0020 0.0020 0.0018 0.0018 0.0015 0.0015 0.0009 0.0009 0.0004 0.0004
0.0003 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 = 5590.28834377
-Hartree energ DENC = -8560.59784927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.28646067
PAW double counting = 7394.66175736 -7374.46044212
entropy T*S EENTRO = 0.02953191
eigenvalues EBANDS = -6162452.13050051
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6161614.49445639 eV
energy without entropy = -6161614.52398830 energy(sigma->0) = -6161614.50430036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2352279E+08 (-0.2354334E+08)
number of electron 87.2060571 magnetization 0.7225897
augmentation part 0.6062487 magnetization -39.9785548
Broyden mixing:
rms(total) = 0.11269E+03 rms(broyden)= 0.11269E+03
rms(prec ) = 0.11278E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
6.8679 3.5696 2.1276 2.1276 1.4473 0.9336 0.9336 0.9683 0.6665 0.6665
0.7489 0.6866 0.6866 0.6115 0.5911 0.0043 0.0036 0.0036 0.0034 0.0034
0.0031 0.0031 0.0024 0.0024 0.0021 0.0021 0.0012 0.0009 0.0009 0.0004
0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8560.06425840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.86130109
PAW double counting = 7383.30360642 -7363.09974346
entropy T*S EENTRO = 0.01466308
eigenvalues EBANDS = -29685239.56329410
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29684402.83113979 eV
energy without entropy =-29684402.84580287 energy(sigma->0) =-29684402.83602748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.2799383E+08 (-0.1062213E+07)
number of electron 87.7534473 magnetization -0.6383534
augmentation part 1.7251314 magnetization -12.6081623
Broyden mixing:
rms(total) = 0.67012E+02 rms(broyden)= 0.67012E+02
rms(prec ) = 0.67068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
6.8662 3.5742 2.1304 2.1304 1.4378 0.9325 0.9325 0.9778 0.6665 0.6665
0.7468 0.6853 0.6853 0.6129 0.5907 0.0051 0.0040 0.0040 0.0036 0.0036
0.0034 0.0034 0.0025 0.0025 0.0021 0.0021 0.0021 0.0013 0.0009 0.0009
0.0004 0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8558.07353495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.21130376
PAW double counting = 7380.45110532 -7360.23656739
entropy T*S EENTRO = 0.03441637
eigenvalues EBANDS = -1691413.16907782
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1690574.06576913 eV
energy without entropy = -1690574.10018550 energy(sigma->0) = -1690574.07724125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3968035E+07 (-0.5197167E+07)
number of electron 87.4103891 magnetization -0.6898673
augmentation part 0.4949422 magnetization -51.0539882
Broyden mixing:
rms(total) = 0.12232E+03 rms(broyden)= 0.12232E+03
rms(prec ) = 0.12242E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
6.8666 3.5738 2.1297 2.1297 1.4388 0.9320 0.9320 0.9761 0.6664 0.6664
0.7476 0.6865 0.6865 0.6111 0.5919 0.0045 0.0045 0.0048 0.0048 0.0042
0.0042 0.0041 0.0041 0.0034 0.0028 0.0024 0.0021 0.0021 0.0013 0.0009
0.0009 0.0004 0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8572.95591403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.00878351
PAW double counting = 7484.56178323 -7464.38639438
entropy T*S EENTRO = -0.03490491
eigenvalues EBANDS = -5659433.82514007
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5658608.91520107 eV
energy without entropy = -5658608.88029616 energy(sigma->0) = -5658608.90356610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.4176503E+07 (-0.1331423E+07)
number of electron 87.6241949 magnetization -3.6125545
augmentation part 1.7906066 magnetization -10.0617952
Broyden mixing:
rms(total) = 0.78472E+02 rms(broyden)= 0.78472E+02
rms(prec ) = 0.78521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
6.8694 3.5648 2.1252 2.1252 1.4545 0.9337 0.9337 0.9631 0.6664 0.6664
0.7532 0.6875 0.6875 0.6155 0.5814 0.0073 0.0056 0.0056 0.0047 0.0047
0.0038 0.0038 0.0041 0.0041 0.0038 0.0027 0.0024 0.0021 0.0021 0.0013
0.0009 0.0009 0.0004 0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8572.86845366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.34167951
PAW double counting = 7488.73816941 -7468.56082417
entropy T*S EENTRO = 0.00662954
eigenvalues EBANDS = -1482931.75885950
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1482106.38507329 eV
energy without entropy = -1482106.39170283 energy(sigma->0) = -1482106.38728314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1577992E+08 (-0.1661567E+08)
number of electron 87.7168477 magnetization -4.2595479
augmentation part 1.0018099 magnetization -41.3170930
Broyden mixing:
rms(total) = 0.11030E+03 rms(broyden)= 0.11030E+03
rms(prec ) = 0.11039E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
6.8661 3.5734 2.1264 2.1264 1.4404 0.9329 0.9329 0.9818 0.6665 0.6665
0.7468 0.6858 0.6858 0.6161 0.5814 0.0097 0.0097 0.0075 0.0075 0.0057
0.0057 0.0045 0.0045 0.0044 0.0039 0.0039 0.0026 0.0024 0.0021 0.0021
0.0013 0.0009 0.0009 0.0004 0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8602.72450262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.67518258
PAW double counting = 7735.05018287 -7714.95491743
entropy T*S EENTRO = -0.01190404
eigenvalues EBANDS = -17262824.45468900
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17262026.70406206 eV
energy without entropy =-17262026.69215801 energy(sigma->0) =-17262026.70009404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1576562E+08 (-0.1350997E+07)
number of electron 87.3102797 magnetization -3.7025810
augmentation part 1.1480233 magnetization -26.7674732
Broyden mixing:
rms(total) = 0.13445E+03 rms(broyden)= 0.13444E+03
rms(prec ) = 0.13450E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5651
6.8680 3.5748 2.1296 2.1296 1.4396 0.9323 0.9323 0.9771 0.6664 0.6664
0.7494 0.6879 0.6879 0.6161 0.5735 0.0126 0.0126 0.0113 0.0113 0.0089
0.0055 0.0055 0.0047 0.0047 0.0046 0.0039 0.0039 0.0026 0.0024 0.0021
0.0021 0.0013 0.0009 0.0009 0.0004 0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8605.66108649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.58128484
PAW double counting = 7758.58460162 -7738.49804146
entropy T*S EENTRO = 0.02050048
eigenvalues EBANDS = -1497204.20040837
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1496408.45656380 eV
energy without entropy = -1496408.47706428 energy(sigma->0) = -1496408.46339729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5957460E+07 (-0.6737586E+07)
number of electron 87.5012498 magnetization -4.6797209
augmentation part 0.5658409 magnetization -46.7472482
Broyden mixing:
rms(total) = 0.14734E+03 rms(broyden)= 0.14734E+03
rms(prec ) = 0.14742E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5521
6.8675 3.5763 2.1307 2.1307 1.4363 0.9324 0.9324 0.9799 0.6664 0.6664
0.7489 0.6872 0.6872 0.6165 0.5734 0.0122 0.0122 0.0114 0.0114 0.0098
0.0055 0.0055 0.0047 0.0047 0.0046 0.0039 0.0039 0.0026 0.0026 0.0024
0.0021 0.0021 0.0013 0.0009 0.0009 0.0004 0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8607.24258010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.44578070
PAW double counting = 7779.32731538 -7759.29719678
entropy T*S EENTRO = 0.00450900
eigenvalues EBANDS = -7454662.46961057
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7453868.51519680 eV
energy without entropy = -7453868.51970580 energy(sigma->0) = -7453868.51669980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.6486671E+07 (-0.8296852E+06)
number of electron 87.2312986 magnetization -4.7619666
augmentation part 1.1663870 magnetization -29.1667441
Broyden mixing:
rms(total) = 0.14585E+03 rms(broyden)= 0.14585E+03
rms(prec ) = 0.14590E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
6.8674 3.5777 2.1331 2.1331 1.4338 0.9321 0.9321 0.9816 0.6664 0.6664
0.7499 0.6847 0.6847 0.6186 0.5723 0.0141 0.0141 0.0120 0.0114 0.0114
0.0105 0.0105 0.0055 0.0055 0.0047 0.0047 0.0046 0.0039 0.0039 0.0026
0.0024 0.0021 0.0021 0.0013 0.0009 0.0009 0.0004 0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8619.74253352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.43170853
PAW double counting = 7883.03893439 -7863.02066958
entropy T*S EENTRO = -0.03326387
eigenvalues EBANDS = -967979.93070724
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -967197.53994571 eV
energy without entropy = -967197.50668184 energy(sigma->0) = -967197.52885775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6763853E+07 (-0.7725279E+07)
number of electron 87.7353558 magnetization -1.3286483
augmentation part 1.1051903 magnetization -33.1788620
Broyden mixing:
rms(total) = 0.19400E+03 rms(broyden)= 0.19400E+03
rms(prec ) = 0.19405E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4348
6.7730 3.5070 1.8151 0.9051 0.9051 0.6665 0.6665 0.7550 0.6691 0.5746
0.0158 0.0148 0.0148 0.0145 0.0141 0.0141 0.0107 0.0107 0.0052 0.0052
0.0039 0.0039 0.0043 0.0043 0.0040 0.0040 0.0019 0.0019 0.0015 0.0012
0.0009 0.0009 0.0004 0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8619.72892224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.42612023
PAW double counting = 7878.43300731 -7858.43196833
entropy T*S EENTRO = -0.01007859
eigenvalues EBANDS = -7731833.33484307
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7731050.93009911 eV
energy without entropy = -7731050.92002052 energy(sigma->0) = -7731050.92673958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.7529451E+07 (-0.1423492E+06)
number of electron 87.9221779 magnetization -2.0755778
augmentation part 1.9577836 magnetization -15.9209317
Broyden mixing:
rms(total) = 0.93168E+02 rms(broyden)= 0.93168E+02
rms(prec ) = 0.93198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4248
6.7754 3.5087 1.8174 0.9086 0.9086 0.6662 0.6662 0.7409 0.6723 0.5719
0.0255 0.0172 0.0159 0.0159 0.0142 0.0142 0.0141 0.0141 0.0048 0.0048
0.0047 0.0047 0.0039 0.0039 0.0037 0.0037 0.0029 0.0020 0.0019 0.0019
0.0013 0.0009 0.0009 0.0004 0.0004 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8581.41443796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83794372
PAW double counting = 7453.13872823 -7433.02173119
entropy T*S EENTRO = -0.02993998
eigenvalues EBANDS = -202417.95376524
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201599.72661684 eV
energy without entropy = -201599.69667686 energy(sigma->0) = -201599.71663685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1242678E+07 (-0.1220154E+07)
number of electron 86.9890955 magnetization -2.0740027
augmentation part 1.5670062 magnetization -29.7584788
Broyden mixing:
rms(total) = 0.16751E+03 rms(broyden)= 0.16751E+03
rms(prec ) = 0.16755E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4154
6.7754 3.5087 1.8186 0.9088 0.9088 0.6662 0.6662 0.7394 0.6717 0.5719
0.0354 0.0175 0.0175 0.0179 0.0179 0.0157 0.0157 0.0151 0.0151 0.0055
0.0055 0.0034 0.0034 0.0033 0.0033 0.0030 0.0030 0.0026 0.0016 0.0016
0.0010 0.0010 0.0008 0.0008 0.0006 0.0004 0.0004 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 = 5590.28834377
-Hartree energ DENC = -8595.21815671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.34115591
PAW double counting = 7563.84480284 -7543.69455176
entropy T*S EENTRO = -0.04290435
eigenvalues EBANDS = -1445083.94842985
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1444278.00149835 eV
energy without entropy = -1444277.95859400 energy(sigma->0) = -1444277.98719690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2307974E+06 (-0.2789101E+06)
number of electron 86.9662550 magnetization -2.7156335
augmentation part 1.1623986 magnetization -35.1734981
Broyden mixing:
rms(total) = 0.19973E+03 rms(broyden)= 0.19973E+03
rms(prec ) = 0.19977E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4065
6.7752 3.5100 1.8223 0.9091 0.9091 0.6663 0.6663 0.7376 0.6727 0.5706
0.0335 0.0183 0.0183 0.0184 0.0184 0.0181 0.0181 0.0164 0.0164 0.0114
0.0065 0.0065 0.0067 0.0046 0.0046 0.0040 0.0040 0.0035 0.0035 0.0020
0.0020 0.0012 0.0013 0.0009 0.0009 0.0004 0.0004 0.0003 0.0003 0.0002
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8593.62782871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.00619739
PAW double counting = 7679.61495929 -7659.42677165
entropy T*S EENTRO = 0.03187976
eigenvalues EBANDS = -1214288.91413032
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1213480.59910867 eV
energy without entropy = -1213480.63098843 energy(sigma->0) = -1213480.60973525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1298003E+06 (-0.9430128E+06)
number of electron 87.1918211 magnetization -2.7181462
augmentation part 1.1564869 magnetization -43.8526772
Broyden mixing:
rms(total) = 0.26493E+03 rms(broyden)= 0.26493E+03
rms(prec ) = 0.26496E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3989
6.7754 3.5100 1.8211 0.9091 0.9091 0.6661 0.6661 0.7338 0.6740 0.5707
0.0417 0.0417 0.0328 0.0328 0.0259 0.0183 0.0183 0.0164 0.0164 0.0134
0.0134 0.0052 0.0052 0.0045 0.0037 0.0037 0.0035 0.0035 0.0031 0.0021
0.0021 0.0019 0.0019 0.0017 0.0008 0.0008 0.0004 0.0003 0.0003 0.0004
0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8597.20291939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.69805216
PAW double counting = 7615.87940462 -7595.82199687
entropy T*S EENTRO = -0.03441251
eigenvalues EBANDS = -1344086.16224523
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1343280.92753164 eV
energy without entropy = -1343280.89311913 energy(sigma->0) = -1343280.91606080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.1070455E+06 (-0.9019015E+06)
number of electron 87.2989263 magnetization 0.4684452
augmentation part 0.9762534 magnetization -36.3150063
Broyden mixing:
rms(total) = 0.41621E+03 rms(broyden)= 0.41621E+03
rms(prec ) = 0.41623E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2197
4.6145 1.6311 1.0197 0.6552 0.5600 0.0341 0.0341 0.0335 0.0335 0.0232
0.0232 0.0162 0.0162 0.0147 0.0147 0.0079 0.0079 0.0057 0.0057 0.0046
0.0046 0.0041 0.0041 0.0034 0.0034 0.0023 0.0023 0.0015 0.0011 0.0011
0.0007 0.0004 0.0003 0.0003 0.0003 0.0003 0.0004 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8597.24086335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.73563803
PAW double counting = 7615.91823335 -7595.86129460
entropy T*S EENTRO = 0.00366225
eigenvalues EBANDS = -1237040.74593075
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1236235.47396949 eV
energy without entropy = -1236235.47763175 energy(sigma->0) = -1236235.47519025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3182983E+07 (-0.3395280E+07)
number of electron 87.5081999 magnetization 0.3896080
augmentation part 0.3958249 magnetization -57.4202849
Broyden mixing:
rms(total) = 0.49412E+03 rms(broyden)= 0.49412E+03
rms(prec ) = 0.49415E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2142
4.6157 1.6313 1.0194 0.6548 0.5601 0.0317 0.0317 0.0328 0.0328 0.0234
0.0234 0.0161 0.0161 0.0147 0.0147 0.0078 0.0078 0.0056 0.0056 0.0056
0.0056 0.0040 0.0040 0.0037 0.0031 0.0021 0.0021 0.0016 0.0016 0.0012
0.0010 0.0010 0.0004 0.0003 0.0003 0.0004 0.0002 0.0002 0.0002 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8578.61721485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.90480886
PAW double counting = 7614.02709318 -7593.91106330
entropy T*S EENTRO = 0.00717410
eigenvalues EBANDS = -4420041.48070566
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4419218.35332208 eV
energy without entropy = -4419218.36049618 energy(sigma->0) = -4419218.35571345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.3058544E+07 (-0.1355183E+07)
number of electron 87.3304841 magnetization 0.4429263
augmentation part 1.1781524 magnetization -34.2292489
Broyden mixing:
rms(total) = 0.46378E+03 rms(broyden)= 0.46378E+03
rms(prec ) = 0.46380E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2095
4.6160 1.6365 1.0193 0.6542 0.5588 0.0330 0.0330 0.0329 0.0329 0.0225
0.0225 0.0161 0.0161 0.0149 0.0149 0.0100 0.0100 0.0058 0.0058 0.0059
0.0059 0.0051 0.0049 0.0031 0.0031 0.0023 0.0023 0.0021 0.0021 0.0021
0.0021 0.0009 0.0009 0.0004 0.0004 0.0004 0.0004 0.0004 0.0001 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8570.25870635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.18210787
PAW double counting = 7539.34599337 -7519.29702471
entropy T*S EENTRO = -0.04308644
eigenvalues EBANDS = -1361506.06647205
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1360674.42060273 eV
energy without entropy = -1360674.37751630 energy(sigma->0) = -1360674.40624059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.8463142E+05 (-0.1118776E+07)
number of electron 87.5211973 magnetization -0.0561206
augmentation part 1.1748263 magnetization -21.7411018
Broyden mixing:
rms(total) = 0.48687E+03 rms(broyden)= 0.48687E+03
rms(prec ) = 0.48688E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2053
4.6172 1.6411 1.0187 0.6558 0.5547 0.0338 0.0338 0.0331 0.0331 0.0249
0.0193 0.0193 0.0164 0.0164 0.0144 0.0144 0.0110 0.0110 0.0089 0.0049
0.0049 0.0054 0.0051 0.0051 0.0039 0.0039 0.0027 0.0027 0.0024 0.0024
0.0019 0.0011 0.0011 0.0007 0.0004 0.0003 0.0003 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8568.10724156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.98518448
PAW double counting = 7517.52692202 -7497.49112920
entropy T*S EENTRO = 0.01073785
eigenvalues EBANDS = -1276876.64325600
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276043.00219684 eV
energy without entropy = -1276043.01293469 energy(sigma->0) = -1276043.00577612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1765112E+07 (-0.2334124E+07)
number of electron 87.8759943 magnetization 0.2262886
augmentation part 0.6277338 magnetization -29.7874027
Broyden mixing:
rms(total) = 0.65381E+03 rms(broyden)= 0.65381E+03
rms(prec ) = 0.65382E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2012
4.6220 1.6403 1.0214 0.6559 0.5511 0.0333 0.0333 0.0319 0.0319 0.0252
0.0201 0.0180 0.0180 0.0164 0.0164 0.0149 0.0149 0.0118 0.0118 0.0098
0.0059 0.0052 0.0052 0.0050 0.0050 0.0040 0.0040 0.0032 0.0032 0.0023
0.0023 0.0018 0.0012 0.0008 0.0008 0.0004 0.0003 0.0003 0.0003 0.0003
0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8559.35354517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.55115677
PAW double counting = 7512.28173158 -7492.22016770
entropy T*S EENTRO = -0.00286024
eigenvalues EBANDS = -3041997.47498022
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3041155.50207939 eV
energy without entropy = -3041155.49921916 energy(sigma->0) = -3041155.50112598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2367706E+05 (-0.2681168E+07)
number of electron 87.9113056 magnetization -0.0865204
augmentation part 1.2405173 magnetization -21.5358042
Broyden mixing:
rms(total) = 0.51642E+03 rms(broyden)= 0.51642E+03
rms(prec ) = 0.51643E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0094
0.0278 0.0278 0.0244 0.0244 0.0231 0.0231 0.0239 0.0234 0.0234 0.0182
0.0182 0.0153 0.0153 0.0132 0.0118 0.0118 0.0069 0.0069 0.0042 0.0042
0.0039 0.0039 0.0048 0.0033 0.0022 0.0022 0.0019 0.0019 0.0011 0.0008
0.0008 0.0004 0.0004 0.0004 0.0004 0.0002 0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8560.05556413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.61794896
PAW double counting = 7553.48267812 -7533.43487127
entropy T*S EENTRO = -0.05211830
eigenvalues EBANDS = -3065673.83496433
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3064832.56030537 eV
energy without entropy = -3064832.50818707 energy(sigma->0) = -3064832.54293260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1610404E+07 (-0.4370886E+07)
number of electron 87.6233817 magnetization 0.0541957
augmentation part 1.3194476 magnetization -23.1927796
Broyden mixing:
rms(total) = 0.49488E+03 rms(broyden)= 0.49488E+03
rms(prec ) = 0.49489E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0114
0.0392 0.0384 0.0384 0.0309 0.0309 0.0297 0.0297 0.0285 0.0285 0.0243
0.0167 0.0167 0.0167 0.0167 0.0118 0.0118 0.0100 0.0054 0.0054 0.0052
0.0046 0.0046 0.0040 0.0040 0.0027 0.0027 0.0025 0.0025 0.0013 0.0011
0.0008 0.0008 0.0004 0.0004 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8560.27851095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.84687753
PAW double counting = 7561.22836552 -7541.21946324
entropy T*S EENTRO = 0.02520093
eigenvalues EBANDS = -4676076.41149905
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4675236.09244368 eV
energy without entropy = -4675236.11764461 energy(sigma->0) = -4675236.10084399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.2905096E+07 (-0.1182807E+07)
number of electron 86.4164955 magnetization 0.1373797
augmentation part 0.5940447 magnetization -52.0363470
Broyden mixing:
rms(total) = 0.68031E+03 rms(broyden)= 0.68031E+03
rms(prec ) = 0.68033E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0123
0.0477 0.0477 0.0407 0.0407 0.0352 0.0352 0.0309 0.0309 0.0239 0.0222
0.0222 0.0156 0.0156 0.0156 0.0156 0.0115 0.0115 0.0097 0.0061 0.0061
0.0049 0.0040 0.0040 0.0037 0.0023 0.0023 0.0023 0.0017 0.0017 0.0010
0.0010 0.0011 0.0004 0.0004 0.0004 0.0004 0.0004 0.0005 0.0004 0.0001
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8558.32997757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.14382085
PAW double counting = 7493.89282371 -7473.73828299
entropy T*S EENTRO = -0.04825727
eigenvalues EBANDS = -1770983.87538663
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1770140.23867433 eV
energy without entropy = -1770140.19041706 energy(sigma->0) = -1770140.22258857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.3256942E+06 (-0.1315114E+07)
number of electron 87.5172861 magnetization 0.0479363
augmentation part 0.7927009 magnetization -33.3295934
Broyden mixing:
rms(total) = 0.96578E+03 rms(broyden)= 0.96578E+03
rms(prec ) = 0.96578E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0128
0.0437 0.0444 0.0444 0.0357 0.0363 0.0363 0.0290 0.0290 0.0273 0.0253
0.0253 0.0186 0.0186 0.0198 0.0187 0.0187 0.0119 0.0119 0.0093 0.0061
0.0061 0.0049 0.0037 0.0037 0.0036 0.0036 0.0023 0.0021 0.0021 0.0015
0.0015 0.0011 0.0008 0.0008 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002
0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8555.87683780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.82757768
PAW double counting = 7443.78902882 -7423.61959670
entropy T*S EENTRO = 0.02833015
eigenvalues EBANDS = -1445291.94540171
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1444446.08031397 eV
energy without entropy = -1444446.10864412 energy(sigma->0) = -1444446.08975736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3899317E+06 (-0.1176049E+07)
number of electron 87.8664794 magnetization 2.2332339
augmentation part 2.2461062 magnetization -5.9825879
Broyden mixing:
rms(total) = 0.67244E+03 rms(broyden)= 0.67244E+03
rms(prec ) = 0.67244E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0125
0.0450 0.0450 0.0408 0.0408 0.0369 0.0369 0.0272 0.0258 0.0258 0.0241
0.0241 0.0198 0.0187 0.0187 0.0178 0.0178 0.0118 0.0118 0.0094 0.0062
0.0062 0.0053 0.0053 0.0041 0.0041 0.0046 0.0036 0.0022 0.0022 0.0022
0.0022 0.0011 0.0007 0.0007 0.0004 0.0004 0.0005 0.0005 0.0004 0.0002
0.0002 0.0000 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8553.85349483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.90396438
PAW double counting = 7379.29129491 -7359.09672296
entropy T*S EENTRO = -0.00984054
eigenvalues EBANDS = -1835226.69712552
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1834377.74533898 eV
energy without entropy = -1834377.73549844 energy(sigma->0) = -1834377.74205880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2429174E+07 (-0.3130176E+07)
number of electron 88.3811304 magnetization 4.9791828
augmentation part 1.7940778 magnetization -11.4866989
Broyden mixing:
rms(total) = 0.54964E+03 rms(broyden)= 0.54964E+03
rms(prec ) = 0.54964E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0188
0.0713 0.0713 0.0670 0.0670 0.0533 0.0533 0.0447 0.0447 0.0373 0.0373
0.0248 0.0226 0.0184 0.0164 0.0164 0.0133 0.0133 0.0120 0.0120 0.0103
0.0077 0.0052 0.0045 0.0045 0.0041 0.0036 0.0028 0.0028 0.0026 0.0018
0.0010 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8528.63239538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.94864993
PAW double counting = 7386.73601518 -7366.46059528
entropy T*S EENTRO = -0.04267962
eigenvalues EBANDS = -4264431.72997272
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4263551.46439232 eV
energy without entropy = -4263551.42171269 energy(sigma->0) = -4263551.45016577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2783232E+07 (-0.5959043E+07)
number of electron 87.0371674 magnetization 5.3430269
augmentation part 1.2818542 magnetization -31.2409742
Broyden mixing:
rms(total) = 0.72121E+03 rms(broyden)= 0.72121E+03
rms(prec ) = 0.72122E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0217
0.1051 0.1051 0.0746 0.0746 0.0592 0.0544 0.0544 0.0440 0.0440 0.0318
0.0318 0.0275 0.0303 0.0217 0.0217 0.0149 0.0125 0.0125 0.0108 0.0108
0.0050 0.0061 0.0061 0.0052 0.0052 0.0029 0.0029 0.0031 0.0031 0.0018
0.0008 0.0008 0.0010 0.0003 0.0003 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 = 5590.28834377
-Hartree energ DENC = -8479.66025324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.07599961
PAW double counting = 7665.57115561 -7644.74576272
entropy T*S EENTRO = 0.00699597
eigenvalues EBANDS = -7047724.53005994
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7046783.56533914 eV
energy without entropy = -7046783.57233511 energy(sigma->0) = -7046783.56767113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.4905480E+07 (-0.1309258E+07)
number of electron 86.8522763 magnetization 6.1982031
augmentation part 2.1154249 magnetization -22.8038039
Broyden mixing:
rms(total) = 0.84415E+03 rms(broyden)= 0.84415E+03
rms(prec ) = 0.84416E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0224
0.1137 0.0919 0.0919 0.0621 0.0621 0.0608 0.0475 0.0475 0.0416 0.0369
0.0369 0.0388 0.0273 0.0273 0.0168 0.0168 0.0150 0.0150 0.0132 0.0119
0.0119 0.0105 0.0105 0.0059 0.0059 0.0043 0.0043 0.0027 0.0027 0.0026
0.0013 0.0011 0.0011 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8480.79987843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.42265213
PAW double counting = 7750.65362581 -7730.03261266
entropy T*S EENTRO = 0.04025083
eigenvalues EBANDS = -2142244.89351583
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2141303.89289257 eV
energy without entropy = -2141303.93314340 energy(sigma->0) = -2141303.90630951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.4331994E+06 (-0.1021355E+07)
number of electron 87.0657729 magnetization 7.4319967
augmentation part 2.2661283 magnetization -14.3396490
Broyden mixing:
rms(total) = 0.66059E+03 rms(broyden)= 0.66059E+03
rms(prec ) = 0.66060E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0262
0.1232 0.1232 0.1052 0.1052 0.0844 0.0682 0.0561 0.0561 0.0445 0.0445
0.0395 0.0302 0.0333 0.0304 0.0304 0.0183 0.0183 0.0163 0.0163 0.0142
0.0108 0.0108 0.0079 0.0055 0.0052 0.0052 0.0051 0.0051 0.0026 0.0026
0.0023 0.0015 0.0010 0.0010 0.0004 0.0004 0.0005 0.0003 0.0003 0.0003
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8469.45647594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.43726377
PAW double counting = 7865.41069793 -7844.67665272
entropy T*S EENTRO = 0.01815484
eigenvalues EBANDS = -1709059.91575020
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1708104.46617673 eV
energy without entropy = -1708104.48433157 energy(sigma->0) = -1708104.47222835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.4644490E+07 (-0.6213067E+07)
number of electron 87.2019949 magnetization 7.5266523
augmentation part 0.9291646 magnetization -22.8871222
Broyden mixing:
rms(total) = 0.78590E+03 rms(broyden)= 0.78590E+03
rms(prec ) = 0.78591E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0294
0.1507 0.1507 0.1172 0.1172 0.0818 0.0818 0.0660 0.0670 0.0670 0.0479
0.0420 0.0420 0.0349 0.0244 0.0244 0.0215 0.0215 0.0168 0.0168 0.0149
0.0149 0.0103 0.0103 0.0085 0.0085 0.0046 0.0039 0.0039 0.0033 0.0033
0.0025 0.0025 0.0023 0.0023 0.0009 0.0003 0.0003 0.0004 0.0004 0.0004
0.0004 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8438.86954332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.02879174
PAW double counting = 8023.83586740 -8002.24132629
entropy T*S EENTRO = 0.00487373
eigenvalues EBANDS = -6353582.13734809
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6352594.66209925 eV
energy without entropy = -6352594.66697298 energy(sigma->0) = -6352594.66372383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.5311616E+07 (-0.1001213E+07)
number of electron 87.4136462 magnetization 6.8827833
augmentation part 1.6994602 magnetization -30.9709671
Broyden mixing:
rms(total) = 0.97673E+03 rms(broyden)= 0.97673E+03
rms(prec ) = 0.97673E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0320
0.2175 0.1427 0.1427 0.0770 0.0719 0.0719 0.0736 0.0736 0.0488 0.0472
0.0472 0.0422 0.0319 0.0252 0.0252 0.0223 0.0223 0.0191 0.0138 0.0138
0.0089 0.0066 0.0067 0.0067 0.0043 0.0043 0.0034 0.0022 0.0022 0.0013
0.0010 0.0008 0.0008 0.0004 0.0003 0.0003 0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8442.31787987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.36386260
PAW double counting = 7969.60064061 -7947.86225008
entropy T*S EENTRO = -0.03599648
eigenvalues EBANDS = -1041971.44563775
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1040978.98067540 eV
energy without entropy = -1040978.94467892 energy(sigma->0) = -1040978.96867658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1706779E+07 (-0.2452442E+07)
number of electron 87.7744942 magnetization 6.6201783
augmentation part 0.4385539 magnetization -26.5976385
Broyden mixing:
rms(total) = 0.74085E+03 rms(broyden)= 0.74084E+03
rms(prec ) = 0.74086E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0317
0.2169 0.1425 0.1425 0.0767 0.0762 0.0762 0.0723 0.0723 0.0444 0.0467
0.0441 0.0441 0.0328 0.0256 0.0256 0.0242 0.0242 0.0177 0.0177 0.0146
0.0102 0.0080 0.0076 0.0076 0.0059 0.0042 0.0042 0.0033 0.0033 0.0017
0.0017 0.0011 0.0011 0.0010 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8420.81849347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.50232272
PAW double counting = 8070.98713756 -8047.68757231
entropy T*S EENTRO = -0.05198456
eigenvalues EBANDS = -2748763.80867776
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2747758.16068223 eV
energy without entropy = -2747758.10869767 energy(sigma->0) = -2747758.14335404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1183391E+07 (-0.3881783E+07)
number of electron 88.2414034 magnetization 6.4320909
augmentation part 1.0670310 magnetization -36.2709090
Broyden mixing:
rms(total) = 0.99471E+03 rms(broyden)= 0.99470E+03
rms(prec ) = 0.99471E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0319
0.2086 0.1429 0.1429 0.0733 0.0733 0.0733 0.0694 0.0694 0.0537 0.0537
0.0484 0.0460 0.0323 0.0323 0.0313 0.0209 0.0209 0.0199 0.0199 0.0200
0.0160 0.0106 0.0106 0.0079 0.0079 0.0072 0.0072 0.0045 0.0045 0.0024
0.0017 0.0017 0.0007 0.0006 0.0006 0.0004 0.0004 0.0003 0.0003 0.0000
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8424.36798318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.83928290
PAW double counting = 8166.83973640 -8143.57640344
entropy T*S EENTRO = 0.02045390
eigenvalues EBANDS = -3932163.09372895
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3931149.62205680 eV
energy without entropy = -3931149.64251070 energy(sigma->0) = -3931149.62887477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.3016486E+07 (-0.8574212E+06)
number of electron 86.5143373 magnetization 6.4517525
augmentation part 0.2180557 magnetization -58.3334357
Broyden mixing:
rms(total) = 0.13640E+04 rms(broyden)= 0.13640E+04
rms(prec ) = 0.13640E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0320
0.1903 0.1368 0.1368 0.0855 0.0855 0.0711 0.0752 0.0667 0.0475 0.0448
0.0448 0.0491 0.0491 0.0310 0.0310 0.0351 0.0338 0.0250 0.0250 0.0226
0.0120 0.0120 0.0122 0.0071 0.0071 0.0073 0.0073 0.0046 0.0046 0.0038
0.0038 0.0021 0.0015 0.0015 0.0010 0.0005 0.0004 0.0004 0.0003 0.0002
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8431.61784105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.78328267
PAW double counting = 8562.30752026 -8540.84155375
entropy T*S EENTRO = 0.02141926
eigenvalues EBANDS = -915664.85413646
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -914663.48472349 eV
energy without entropy = -914663.50614275 energy(sigma->0) = -914663.49186324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.8668386E+06 (-0.5018501E+05)
number of electron 87.8931113 magnetization 7.3342862
augmentation part 2.3703401 magnetization -18.6179590
Broyden mixing:
rms(total) = 0.82075E+03 rms(broyden)= 0.82074E+03
rms(prec ) = 0.82075E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0320
0.1674 0.1393 0.1393 0.0944 0.0808 0.0808 0.0721 0.0533 0.0533 0.0483
0.0502 0.0502 0.0456 0.0456 0.0392 0.0339 0.0275 0.0275 0.0238 0.0210
0.0210 0.0184 0.0103 0.0103 0.0082 0.0082 0.0081 0.0081 0.0049 0.0049
0.0021 0.0021 0.0023 0.0012 0.0012 0.0011 0.0005 0.0005 0.0004 0.0004
0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8426.73571930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.81850240
PAW double counting = 8259.76766215 -8239.09122540
entropy T*S EENTRO = 0.01813526
eigenvalues EBANDS = -48832.36683608
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47824.87289539 eV
energy without entropy = -47824.89103065 energy(sigma->0) = -47824.87894048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8919469E+13 (-0.2934528E+13)
number of electron 87.0015958 magnetization -49.7631106
augmentation part -59.3912508 magnetization -177.0105275
Broyden mixing:
rms(total) = 0.62330E+05 rms(broyden)= 0.62330E+05
rms(prec ) = 0.62330E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0315
0.1326 0.1326 0.1168 0.1168 0.0709 0.0709 0.0707 0.0607 0.0607 0.0529
0.0529 0.0361 0.0361 0.0283 0.0300 0.0269 0.0269 0.0223 0.0223 0.0164
0.0146 0.0146 0.0092 0.0092 0.0065 0.0055 0.0029 0.0029 0.0030 0.0030
0.0014 0.0014 0.0007 0.0007 0.0005 0.0003 0.0001 0.0000 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5590.28834377
-Hartree energ DENC = -8408.15132450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.72258022
PAW double counting = 9804.32544748 -9795.32493686
entropy T*S EENTRO = -0.00143945
eigenvalues EBANDS = ******************
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------