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 12:53:04
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 0.743 0.427 0.592- 2 1.03 3 1.05
2 0.764 0.444 0.652- 1 1.03
3 0.784 0.432 0.548- 1 1.05
4 0.148 0.518 0.366- 25 1.10
5 0.202 0.613 0.370- 25 1.10
6 0.218 0.525 0.293- 25 1.10
7 0.107 0.552 0.657- 26 1.10
8 0.147 0.640 0.599- 26 1.11
9 0.103 0.556 0.538- 26 1.10
10 0.417 0.433 0.294- 27 1.10
11 0.415 0.343 0.372- 27 1.10
12 0.343 0.412 0.358- 27 1.10
13 0.527 0.276 0.573- 28 1.09
14 0.530 0.349 0.480- 28 1.11
15 0.552 0.389 0.588- 28 1.11
16 0.244 0.692 0.505- 29 1.10
17 0.301 0.668 0.592- 29 1.10
18 0.327 0.658 0.479- 29 1.10
19 0.438 0.621 0.559- 30 1.10
20 0.447 0.557 0.659- 30 1.10
21 0.510 0.552 0.575- 30 1.10
22 0.321 0.447 0.641- 24 1.10
23 0.306 0.380 0.548- 24 1.10
24 0.323 0.447 0.568- 22 1.10 23 1.10 32 1.86 31 1.88
25 0.200 0.540 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.135 0.568 0.597- 7 1.10 9 1.10 8 1.11 34 1.42
27 0.398 0.412 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.518 0.344 0.551- 13 1.09 14 1.11 15 1.11 36 1.42
29 0.285 0.647 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.455 0.557 0.587- 20 1.10 21 1.10 19 1.10 31 1.87
31 0.413 0.459 0.535- 35 1.66 36 1.67 30 1.87 24 1.88
32 0.259 0.527 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.241 0.494 0.423- 25 1.42 32 1.66
34 0.194 0.515 0.595- 26 1.42 32 1.66
35 0.422 0.473 0.425- 27 1.43 31 1.66
36 0.450 0.365 0.569- 28 1.42 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)
0.743074790 0.427279450 0.591802280
0.764116840 0.444391730 0.652387910
0.783919940 0.431682400 0.548312450
0.147679520 0.518302690 0.365735950
0.202250900 0.612998610 0.369711210
0.218260240 0.524629960 0.293036340
0.106811390 0.551859440 0.657168180
0.147290400 0.640384260 0.598831880
0.103012960 0.555865830 0.538390290
0.416716580 0.433496320 0.294378730
0.415151830 0.343034050 0.372005400
0.342512190 0.412090860 0.357737320
0.527363460 0.275916790 0.573486960
0.529833090 0.349207800 0.479544920
0.552238050 0.388969960 0.588091820
0.243992910 0.692110840 0.504733350
0.300882150 0.668405950 0.592109620
0.326621210 0.657545070 0.479001700
0.437891130 0.620770390 0.558690000
0.446755730 0.557102930 0.658913210
0.509712880 0.552349400 0.575225560
0.320988490 0.447488960 0.641321560
0.305777090 0.379533240 0.547862660
0.322521810 0.446674100 0.567906790
0.200258870 0.539945970 0.360673580
0.135320840 0.568499460 0.596664440
0.397536210 0.411633390 0.359480020
0.517924520 0.344250550 0.551327570
0.284690510 0.647098300 0.525299050
0.455472810 0.557069830 0.586500290
0.412629270 0.458904170 0.534648330
0.258529790 0.526859060 0.526447580
0.240917250 0.493673410 0.423399000
0.193815470 0.514548430 0.594722050
0.422073790 0.472600330 0.425400940
0.449711150 0.365152970 0.568960660
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)
0.74307479 0.42727945 0.59180228
0.76411684 0.44439173 0.65238791
0.78391994 0.43168240 0.54831245
0.14767952 0.51830269 0.36573595
0.20225090 0.61299861 0.36971121
0.21826024 0.52462996 0.29303634
0.10681139 0.55185944 0.65716818
0.14729040 0.64038426 0.59883188
0.10301296 0.55586583 0.53839029
0.41671658 0.43349632 0.29437873
0.41515183 0.34303405 0.37200540
0.34251219 0.41209086 0.35773732
0.52736346 0.27591679 0.57348696
0.52983309 0.34920780 0.47954492
0.55223805 0.38896996 0.58809182
0.24399291 0.69211084 0.50473335
0.30088215 0.66840595 0.59210962
0.32662121 0.65754507 0.47900170
0.43789113 0.62077039 0.55869000
0.44675573 0.55710293 0.65891321
0.50971288 0.55234940 0.57522556
0.32098849 0.44748896 0.64132156
0.30577709 0.37953324 0.54786266
0.32252181 0.44667410 0.56790679
0.20025887 0.53994597 0.36067358
0.13532084 0.56849946 0.59666444
0.39753621 0.41163339 0.35948002
0.51792452 0.34425055 0.55132757
0.28469051 0.64709830 0.52529905
0.45547281 0.55706983 0.58650029
0.41262927 0.45890417 0.53464833
0.25852979 0.52685906 0.52644758
0.24091725 0.49367341 0.42339900
0.19381547 0.51454843 0.59472205
0.42207379 0.47260033 0.42540094
0.44971115 0.36515297 0.56896066
position of ions in cartesian coordinates (Angst):
14.86149580 6.40919175 8.87703420
15.28233680 6.66587595 9.78581865
15.67839880 6.47523600 8.22468675
2.95359040 7.77454035 5.48603925
4.04501800 9.19497915 5.54566815
4.36520480 7.86944940 4.39554510
2.13622780 8.27789160 9.85752270
2.94580800 9.60576390 8.98247820
2.06025920 8.33798745 8.07585435
8.33433160 6.50244480 4.41568095
8.30303660 5.14551075 5.58008100
6.85024380 6.18136290 5.36605980
10.54726920 4.13875185 8.60230440
10.59666180 5.23811700 7.19317380
11.04476100 5.83454940 8.82137730
4.87985820 10.38166260 7.57100025
6.01764300 10.02608925 8.88164430
6.53242420 9.86317605 7.18502550
8.75782260 9.31155585 8.38035000
8.93511460 8.35654395 9.88369815
10.19425760 8.28524100 8.62838340
6.41976980 6.71233440 9.61982340
6.11554180 5.69299860 8.21793990
6.45043620 6.70011150 8.51860185
4.00517740 8.09918955 5.41010370
2.70641680 8.52749190 8.94996660
7.95072420 6.17450085 5.39220030
10.35849040 5.16375825 8.26991355
5.69381020 9.70647450 7.87948575
9.10945620 8.35604745 8.79750435
8.25258540 6.88356255 8.01972495
5.17059580 7.90288590 7.89671370
4.81834500 7.40510115 6.35098500
3.87630940 7.71822645 8.92083075
8.44147580 7.08900495 6.38101410
8.99422300 5.47729455 8.53440990
--------------------------------------------------------------------------------------------------------
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 541224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4068. 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 2268 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6886042E+03 (-0.2068012E+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 = 5615.54697257
-Hartree energ DENC = -8181.01337108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01089491
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03852159
eigenvalues EBANDS = -543.06038181
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.60419561 eV
energy without entropy = 688.64271720 energy(sigma->0) = 688.61703614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5862106E+03 (-0.5294401E+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 = 5615.54697257
-Hartree energ DENC = -8181.01337108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01089491
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01453154
eigenvalues EBANDS = -1129.32402672
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.39360382 eV
energy without entropy = 102.37907228 energy(sigma->0) = 102.38875997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2487624E+03 (-0.2470067E+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 = 5615.54697257
-Hartree energ DENC = -8181.01337108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01089491
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02462231
eigenvalues EBANDS = -1378.09649556
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.36877425 eV
energy without entropy = -146.39339656 energy(sigma->0) = -146.37698169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2284381E+02 (-0.2273700E+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 = 5615.54697257
-Hartree energ DENC = -8181.01337108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01089491
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01615311
eigenvalues EBANDS = -1400.93183972
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.21258761 eV
energy without entropy = -169.22874072 energy(sigma->0) = -169.21797198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4929413E+00 (-0.4917540E+00)
number of electron 87.0000012 magnetization 30.9695110
augmentation part 4.2617127 magnetization 30.1101397
Broyden mixing:
rms(total) = 0.41816E+01 rms(broyden)= 0.41788E+01
rms(prec ) = 0.43539E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8181.01337108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.01089491
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01647783
eigenvalues EBANDS = -1401.42510579
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.70552895 eV
energy without entropy = -169.72200678 energy(sigma->0) = -169.71102156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.9889761E+02 (-0.2411161E+02)
number of electron 87.0000017 magnetization 26.4634389
augmentation part 3.8615163 magnetization 25.1599374
Broyden mixing:
rms(total) = 0.20311E+01 rms(broyden)= 0.20301E+01
rms(prec ) = 0.21151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8383.56530748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.80267484
PAW double counting = 4233.56933234 -4213.09006271
entropy T*S EENTRO = 0.01745351
eigenvalues EBANDS = -1194.51722471
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.80791983 eV
energy without entropy = -70.82537334 energy(sigma->0) = -70.81373766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5008656E+02 (-0.4057891E+01)
number of electron 87.0000018 magnetization 22.4645728
augmentation part 3.5842954 magnetization 21.2313971
Broyden mixing:
rms(total) = 0.12866E+01 rms(broyden)= 0.12863E+01
rms(prec ) = 0.13251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
1.0474 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8488.41880737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.05070606
PAW double counting = 5737.41726351 -5717.67752139
entropy T*S EENTRO = 0.01777478
eigenvalues EBANDS = -1103.25911451
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.89448454 eV
energy without entropy = -120.91225931 energy(sigma->0) = -120.90040946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1513437E+02 (-0.6385874E+00)
number of electron 87.0000018 magnetization 16.8836815
augmentation part 3.5714117 magnetization 15.7239933
Broyden mixing:
rms(total) = 0.82292E+00 rms(broyden)= 0.82285E+00
rms(prec ) = 0.84681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
1.7255 1.1133 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8528.35777830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.05817462
PAW double counting = 6643.76312196 -6623.90013405
entropy T*S EENTRO = 0.02049993
eigenvalues EBANDS = -1069.58795735
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.02885881 eV
energy without entropy = -136.04935874 energy(sigma->0) = -136.03569212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2911563E+02 (-0.1254972E+01)
number of electron 87.0000018 magnetization 13.7609255
augmentation part 3.5850658 magnetization 12.6575332
Broyden mixing:
rms(total) = 0.40805E+00 rms(broyden)= 0.40790E+00
rms(prec ) = 0.41834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
2.2107 1.3100 0.7587 0.6809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8566.02553601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.49800827
PAW double counting = 7470.88021207 -7450.85269601
entropy T*S EENTRO = 0.02838814
eigenvalues EBANDS = -1040.64808331
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.14449248 eV
energy without entropy = -165.17288061 energy(sigma->0) = -165.15395519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1153893E+02 (-0.5547551E+00)
number of electron 87.0000018 magnetization 10.2458575
augmentation part 3.5578199 magnetization 9.1583707
Broyden mixing:
rms(total) = 0.31036E+00 rms(broyden)= 0.31024E+00
rms(prec ) = 0.31921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
1.9160 1.9160 0.8385 0.8385 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8580.38102422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.93096115
PAW double counting = 7622.73745197 -7602.66141243
entropy T*S EENTRO = 0.03510078
eigenvalues EBANDS = -1030.31971490
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.68342326 eV
energy without entropy = -176.71852405 energy(sigma->0) = -176.69512353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7274715E+01 (-0.3640611E+00)
number of electron 87.0000018 magnetization 6.6086180
augmentation part 3.5332195 magnetization 5.5784441
Broyden mixing:
rms(total) = 0.20985E+00 rms(broyden)= 0.20973E+00
rms(prec ) = 0.21613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
2.5237 2.5237 1.1545 0.8820 0.7260 0.6125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8582.33359658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.31662634
PAW double counting = 7522.94878728 -7502.79383050
entropy T*S EENTRO = 0.03085679
eigenvalues EBANDS = -1030.10219554
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.95813781 eV
energy without entropy = -183.98899461 energy(sigma->0) = -183.96842341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4236464E+01 (-0.2113053E+00)
number of electron 87.0000018 magnetization 5.0681243
augmentation part 3.5275669 magnetization 4.1231924
Broyden mixing:
rms(total) = 0.14386E+00 rms(broyden)= 0.14372E+00
rms(prec ) = 0.14825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
3.0716 2.4800 1.2314 0.7948 0.6546 0.6606 0.6606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.02446078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.82178133
PAW double counting = 7448.10285943 -7427.86639578
entropy T*S EENTRO = 0.02919651
eigenvalues EBANDS = -1029.23279738
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.19460229 eV
energy without entropy = -188.22379880 energy(sigma->0) = -188.20433446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1083820E+01 (-0.2671221E-01)
number of electron 87.0000018 magnetization 3.5861046
augmentation part 3.5259192 magnetization 2.6168633
Broyden mixing:
rms(total) = 0.94664E-01 rms(broyden)= 0.94628E-01
rms(prec ) = 0.98890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
4.1627 2.3060 1.3124 0.8189 0.8189 0.6173 0.8351 0.7719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8585.28448005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.86590493
PAW double counting = 7418.86626767 -7398.62347897
entropy T*S EENTRO = 0.03597707
eigenvalues EBANDS = -1028.11382741
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.27842237 eV
energy without entropy = -189.31439944 energy(sigma->0) = -189.29041473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.9870801E+00 (-0.2184597E-01)
number of electron 87.0000018 magnetization 2.7373771
augmentation part 3.5289332 magnetization 1.7876914
Broyden mixing:
rms(total) = 0.74288E-01 rms(broyden)= 0.74153E-01
rms(prec ) = 0.79460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
4.7217 2.1586 1.7166 1.0061 0.9418 0.7037 0.6157 0.6715 0.6715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8585.44296645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.88227976
PAW double counting = 7382.98086784 -7362.73728142
entropy T*S EENTRO = 0.03501331
eigenvalues EBANDS = -1027.95862984
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.26550242 eV
energy without entropy = -190.30051573 energy(sigma->0) = -190.27717353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.4784160E+00 (-0.6699404E-02)
number of electron 87.0000018 magnetization 1.9567718
augmentation part 3.5292642 magnetization 1.0254778
Broyden mixing:
rms(total) = 0.43575E-01 rms(broyden)= 0.43493E-01
rms(prec ) = 0.46005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
5.3152 2.0133 2.0133 1.1610 0.9471 0.9471 0.6882 0.6180 0.6679 0.6679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8585.99445471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.40767432
PAW double counting = 7371.04458397 -7350.81471180
entropy T*S EENTRO = 0.03641856
eigenvalues EBANDS = -1027.39864319
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.74391847 eV
energy without entropy = -190.78033703 energy(sigma->0) = -190.75605799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5748930E+00 (-0.3427887E-02)
number of electron 87.0000018 magnetization 1.4408334
augmentation part 3.5263886 magnetization 0.5190400
Broyden mixing:
rms(total) = 0.28256E-01 rms(broyden)= 0.28238E-01
rms(prec ) = 0.30064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
5.8370 2.3490 2.3490 1.2765 1.2094 0.6592 0.6592 0.8186 0.8186 0.6851
0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8585.76363632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.79274919
PAW double counting = 7355.12516705 -7334.90152655
entropy T*S EENTRO = 0.03640719
eigenvalues EBANDS = -1027.58318645
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.31881151 eV
energy without entropy = -191.35521870 energy(sigma->0) = -191.33094724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4056722E+00 (-0.1454154E-02)
number of electron 87.0000018 magnetization 1.2121635
augmentation part 3.5238719 magnetization 0.3024635
Broyden mixing:
rms(total) = 0.15781E-01 rms(broyden)= 0.15744E-01
rms(prec ) = 0.17135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
6.3026 2.5605 2.5605 1.3472 1.0600 1.0600 0.6427 0.6427 0.8785 0.7916
0.6471 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8585.77629182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.40012881
PAW double counting = 7363.28720269 -7343.06824935
entropy T*S EENTRO = 0.03664302
eigenvalues EBANDS = -1027.57913144
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.72448370 eV
energy without entropy = -191.76112672 energy(sigma->0) = -191.73669804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1991709E+00 (-0.2701630E-03)
number of electron 87.0000018 magnetization 1.0670395
augmentation part 3.5254789 magnetization 0.1639802
Broyden mixing:
rms(total) = 0.90685E-02 rms(broyden)= 0.90556E-02
rms(prec ) = 0.99386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
6.6731 3.0337 2.3039 1.5095 1.2859 1.2859 0.8856 0.8856 0.6478 0.6478
0.7455 0.6499 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8585.23895320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.17153858
PAW double counting = 7364.60042478 -7344.37765651
entropy T*S EENTRO = 0.03655366
eigenvalues EBANDS = -1028.09077632
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.92365462 eV
energy without entropy = -191.96020829 energy(sigma->0) = -191.93583918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1409256E+00 (-0.1657875E-03)
number of electron 87.0000018 magnetization 1.0292819
augmentation part 3.5267946 magnetization 0.1309026
Broyden mixing:
rms(total) = 0.58850E-02 rms(broyden)= 0.58719E-02
rms(prec ) = 0.66166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
6.8480 3.4952 2.1497 1.9746 1.5270 0.9198 0.9198 0.6431 0.6431 0.8723
0.8723 0.6857 0.6603 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.68878815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00558963
PAW double counting = 7368.79303903 -7348.56504785
entropy T*S EENTRO = 0.03650616
eigenvalues EBANDS = -1028.62109346
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.06458025 eV
energy without entropy = -192.10108642 energy(sigma->0) = -192.07674897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5730875E-01 ( 0.5025290E-04)
number of electron 87.0000018 magnetization 1.0128528
augmentation part 3.5259394 magnetization 0.1167229
Broyden mixing:
rms(total) = 0.28389E-02 rms(broyden)= 0.28281E-02
rms(prec ) = 0.34256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
6.9569 3.7057 2.2370 2.2370 1.4857 1.0188 1.0188 0.6459 0.6459 0.8985
0.8985 0.7505 0.7505 0.6206 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.68911322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95618012
PAW double counting = 7373.53805323 -7353.31059936
entropy T*S EENTRO = 0.03655787
eigenvalues EBANDS = -1028.62818202
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12188900 eV
energy without entropy = -192.15844687 energy(sigma->0) = -192.13407496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1127119E-01 ( 0.8996535E-04)
number of electron 87.0000018 magnetization 1.0069701
augmentation part 3.5252090 magnetization 0.1118466
Broyden mixing:
rms(total) = 0.16367E-02 rms(broyden)= 0.16288E-02
rms(prec ) = 0.21286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6126
7.0164 3.8327 2.3135 2.3135 1.4983 1.0116 1.0116 0.9866 0.9866 0.6466
0.6466 0.7968 0.7968 0.6956 0.6170 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.64323744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94514856
PAW double counting = 7374.05321462 -7353.82605975
entropy T*S EENTRO = 0.03656024
eigenvalues EBANDS = -1028.67400080
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13316019 eV
energy without entropy = -192.16972043 energy(sigma->0) = -192.14534694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.3061696E-02 ( 0.1137556E-03)
number of electron 87.0000018 magnetization 1.0029654
augmentation part 3.5252170 magnetization 0.1083696
Broyden mixing:
rms(total) = 0.11517E-02 rms(broyden)= 0.11495E-02
rms(prec ) = 0.15623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6150
7.0574 3.9419 2.3911 2.3911 1.6414 1.3545 0.9949 0.9949 1.0123 0.6463
0.6463 0.8523 0.8523 0.7670 0.6704 0.6202 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.58625022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94075596
PAW double counting = 7373.55841016 -7353.33129705
entropy T*S EENTRO = 0.03656002
eigenvalues EBANDS = -1028.72961514
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13622189 eV
energy without entropy = -192.17278191 energy(sigma->0) = -192.14840856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1215587E-02 ( 0.1148848E-03)
number of electron 87.0000018 magnetization 1.0014968
augmentation part 3.5253765 magnetization 0.1074106
Broyden mixing:
rms(total) = 0.58172E-03 rms(broyden)= 0.57991E-03
rms(prec ) = 0.94197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6088
7.0808 4.0454 2.4743 2.4743 1.7635 1.4941 1.0134 1.0134 1.1020 0.6461
0.6461 0.8608 0.8608 0.8489 0.7303 0.6645 0.6178 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.51511440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93702603
PAW double counting = 7372.83510943 -7352.60804550
entropy T*S EENTRO = 0.03657341
eigenvalues EBANDS = -1028.79820083
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13743748 eV
energy without entropy = -192.17401088 energy(sigma->0) = -192.14962861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3612543E-03 ( 0.1188116E-03)
number of electron 87.0000018 magnetization 1.0014433
augmentation part 3.5254434 magnetization 0.1077180
Broyden mixing:
rms(total) = 0.40412E-03 rms(broyden)= 0.40326E-03
rms(prec ) = 0.66934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
7.0923 4.1300 2.7318 2.2422 2.2422 1.4489 1.2097 1.0029 1.0029 0.9322
0.9322 0.6462 0.6462 0.8366 0.7922 0.7460 0.6621 0.6172 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.47249975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93519370
PAW double counting = 7372.35526918 -7352.12830510
entropy T*S EENTRO = 0.03657078
eigenvalues EBANDS = -1028.83924193
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13779873 eV
energy without entropy = -192.17436952 energy(sigma->0) = -192.14998899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3855992E-03 ( 0.1198393E-03)
number of electron 87.0000018 magnetization 1.0013945
augmentation part 3.5254451 magnetization 0.1081238
Broyden mixing:
rms(total) = 0.28503E-03 rms(broyden)= 0.28389E-03
rms(prec ) = 0.45092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
7.1100 4.2381 3.1859 2.3538 2.3538 1.4519 1.4519 1.0196 1.0196 0.6462
0.6462 0.9650 0.9650 0.8508 0.8508 0.7987 0.6965 0.6351 0.6197 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.44655670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93416014
PAW double counting = 7372.10346514 -7351.87670731
entropy T*S EENTRO = 0.03656511
eigenvalues EBANDS = -1028.86432510
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13818433 eV
energy without entropy = -192.17474944 energy(sigma->0) = -192.15037270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4044884E-03 ( 0.1203560E-03)
number of electron 87.0000018 magnetization 1.0014866
augmentation part 3.5254320 magnetization 0.1086662
Broyden mixing:
rms(total) = 0.19470E-03 rms(broyden)= 0.19311E-03
rms(prec ) = 0.28668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
7.1265 4.4542 3.6426 2.4370 2.4370 1.6465 1.6465 1.0262 1.0262 0.6461
0.6461 0.9334 0.9334 0.9976 0.8825 0.8825 0.7597 0.6936 0.6322 0.6140
0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.43008630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93310644
PAW double counting = 7372.06632860 -7351.83963097
entropy T*S EENTRO = 0.03656718
eigenvalues EBANDS = -1028.88008815
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13858882 eV
energy without entropy = -192.17515600 energy(sigma->0) = -192.15077788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2937617E-03 ( 0.1209641E-03)
number of electron 87.0000018 magnetization 1.0016077
augmentation part 3.5254251 magnetization 0.1091307
Broyden mixing:
rms(total) = 0.11514E-03 rms(broyden)= 0.11320E-03
rms(prec ) = 0.16641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
7.1757 5.4613 4.0447 2.5441 2.5441 1.8415 1.8415 1.0170 1.0170 1.1189
1.1189 0.6462 0.6462 0.8922 0.8922 0.8613 0.8613 0.7317 0.6802 0.6180
0.6180 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.42321790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93221632
PAW double counting = 7372.19792681 -7351.97118074
entropy T*S EENTRO = 0.03657102
eigenvalues EBANDS = -1028.88641247
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13888258 eV
energy without entropy = -192.17545360 energy(sigma->0) = -192.15107292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1099330E-03 ( 0.1212497E-03)
number of electron 87.0000018 magnetization 1.0016199
augmentation part 3.5254257 magnetization 0.1093468
Broyden mixing:
rms(total) = 0.78522E-04 rms(broyden)= 0.77110E-04
rms(prec ) = 0.11016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7309
7.2996 6.3066 4.0990 2.5643 2.5643 1.8905 1.8905 1.1875 1.1875 1.0135
1.0135 0.6462 0.6462 0.8796 0.8796 0.8527 0.8527 0.7728 0.7305 0.6720
0.6252 0.6252 0.6103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.42359895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93180532
PAW double counting = 7372.30060313 -7352.07382623
entropy T*S EENTRO = 0.03657132
eigenvalues EBANDS = -1028.88576149
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13899251 eV
energy without entropy = -192.17556384 energy(sigma->0) = -192.15118296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1540303E-04 ( 0.1214144E-03)
number of electron 87.0000018 magnetization 1.0015885
augmentation part 3.5254283 magnetization 0.1093942
Broyden mixing:
rms(total) = 0.48870E-04 rms(broyden)= 0.48139E-04
rms(prec ) = 0.75618E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7517
7.6073 6.7474 4.1266 2.5470 2.5470 1.9115 1.9115 1.3523 1.3523 1.0128
1.0128 0.6462 0.6462 0.9779 0.9779 0.8975 0.8975 0.8674 0.7747 0.7177
0.6595 0.6208 0.6208 0.6087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.42719710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93175106
PAW double counting = 7372.30910568 -7352.08233445
entropy T*S EENTRO = 0.03657084
eigenvalues EBANDS = -1028.88211833
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13900792 eV
energy without entropy = -192.17557876 energy(sigma->0) = -192.15119820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.9296857E-05 ( 0.1214435E-03)
number of electron 87.0000018 magnetization 1.0015556
augmentation part 3.5254303 magnetization 0.1094301
Broyden mixing:
rms(total) = 0.35823E-04 rms(broyden)= 0.35282E-04
rms(prec ) = 0.53366E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
7.7179 6.8118 4.1808 2.5695 2.5695 1.9583 1.9583 1.4799 1.4799 1.0200
1.0200 0.6462 0.6462 0.9522 0.9522 1.0237 1.0237 0.8572 0.8572 0.7680
0.6917 0.6334 0.6334 0.6137 0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.43362703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93178583
PAW double counting = 7372.29004406 -7352.06328292
entropy T*S EENTRO = 0.03657070
eigenvalues EBANDS = -1028.87572224
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13901721 eV
energy without entropy = -192.17558792 energy(sigma->0) = -192.15120745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.5721466E-04 ( 0.7133311E-04)
number of electron 87.0000018 magnetization 1.0015547
augmentation part 3.5254335 magnetization 0.1094733
Broyden mixing:
rms(total) = 0.42829E-03 rms(broyden)= 0.42802E-03
rms(prec ) = 0.43048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6799
7.7161 6.8107 4.1818 2.5679 2.5679 1.9591 1.9591 1.4804 1.4804 1.0199
1.0199 0.9513 0.9513 1.0265 1.0265 0.6462 0.6462 0.8557 0.8557 0.7679
0.6916 0.6338 0.6338 0.6154 0.6088 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.43963457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93188585
PAW double counting = 7372.28347165 -7352.05671583
entropy T*S EENTRO = 0.03657134
eigenvalues EBANDS = -1028.86986725
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13907443 eV
energy without entropy = -192.17564577 energy(sigma->0) = -192.15126487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1574028E-05 ( 0.1210380E-03)
number of electron 87.0000018 magnetization 1.0015537
augmentation part 3.5254343 magnetization 0.1094734
Broyden mixing:
rms(total) = 0.86656E-04 rms(broyden)= 0.85830E-04
rms(prec ) = 0.90640E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
7.7156 6.8104 4.1825 2.5707 2.5707 1.9769 1.9769 1.4659 1.4659 1.0198
1.0198 0.6462 0.6462 0.9536 0.9536 1.0508 1.0078 0.8558 0.8558 0.7670
0.6896 0.6336 0.6336 0.6166 0.6088 0.0466 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.43967887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93188662
PAW double counting = 7372.28497755 -7352.05822064
entropy T*S EENTRO = 0.03657132
eigenvalues EBANDS = -1028.86982637
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13907600 eV
energy without entropy = -192.17564732 energy(sigma->0) = -192.15126644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2438003E-03 (-0.7149178E-04)
number of electron 87.0000018 magnetization 1.0015504
augmentation part 3.5254905 magnetization 0.1095285
Broyden mixing:
rms(total) = 0.18507E-02 rms(broyden)= 0.18502E-02
rms(prec ) = 0.18533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
7.7172 6.8108 4.1834 2.5728 2.5728 1.9863 1.9863 1.4681 1.4681 1.0200
1.0200 0.9539 0.9539 1.0248 1.0248 0.6462 0.6462 0.8564 0.8564 0.7667
0.6912 0.6323 0.6323 0.6207 0.6072 0.0470 0.0079 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.43997861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93189340
PAW double counting = 7372.28204484 -7352.05528928
entropy T*S EENTRO = 0.03657138
eigenvalues EBANDS = -1028.86977592
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13931980 eV
energy without entropy = -192.17589119 energy(sigma->0) = -192.15151026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3129282E-05 ( 0.1739964E-03)
number of electron 87.0000022 magnetization 1.0015377
augmentation part 3.5254340 magnetization 0.1094610
Broyden mixing:
rms(total) = 0.15441E-03 rms(broyden)= 0.15194E-03
rms(prec ) = 0.15495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
7.7477 6.8215 4.1870 2.5755 2.5755 1.9684 1.9684 1.4970 1.4970 1.0203
1.0203 0.9595 0.9595 1.0127 1.0127 0.6462 0.6462 0.8581 0.8581 0.7672
0.6941 0.6297 0.6297 0.6085 0.6233 0.0748 0.0748 0.0082 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.44020406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93189424
PAW double counting = 7372.28642030 -7352.05966570
entropy T*S EENTRO = 0.03657140
eigenvalues EBANDS = -1028.86954723
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13931667 eV
energy without entropy = -192.17588807 energy(sigma->0) = -192.15150714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1134637E+02 (-0.1128982E+02)
number of electron 86.9999910 magnetization 1.0017379
augmentation part 3.4250195 magnetization -0.8442117
Broyden mixing:
rms(total) = 0.15025E+01 rms(broyden)= 0.15016E+01
rms(prec ) = 0.15079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
7.7485 6.8218 4.1868 2.5757 2.5757 1.9701 1.9701 1.4961 1.4961 1.0203
1.0203 0.9597 0.9597 1.0122 1.0122 0.6462 0.6462 0.8585 0.8585 0.7671
0.6941 0.6299 0.6299 0.6232 0.6086 0.0757 0.0757 0.0082 0.0082 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.44093889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93190876
PAW double counting = 7372.29524083 -7352.06848474
entropy T*S EENTRO = -0.02083315
eigenvalues EBANDS = -1040.15779429
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.48568709 eV
energy without entropy = -203.46485394 energy(sigma->0) = -203.47874271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.1155090E+02 (-0.3374992E+02)
number of electron 87.0000005 magnetization 0.9981116
augmentation part 3.5246363 magnetization 0.1064148
Broyden mixing:
rms(total) = 0.76853E-01 rms(broyden)= 0.64244E-01
rms(prec ) = 0.64346E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
7.7460 6.8210 4.1874 2.5736 2.5736 1.9850 1.9850 1.4846 1.4846 1.0204
1.0204 0.9593 0.9593 1.0108 1.0108 0.6462 0.6462 0.8613 0.8613 0.7658
0.6949 0.6283 0.6283 0.6277 0.6072 0.0719 0.0719 0.0085 0.0004 0.0001
0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.43514051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97076589
PAW double counting = 7372.47424039 -7352.24741964
entropy T*S EENTRO = 0.03660654
eigenvalues EBANDS = -1028.70905794
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.93479089 eV
energy without entropy = -191.97139743 energy(sigma->0) = -191.94699307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1953386E+00 (-0.1363282E+00)
number of electron 87.0000018 magnetization 0.9983428
augmentation part 3.5246610 magnetization 0.1064753
Broyden mixing:
rms(total) = 0.10058E-01 rms(broyden)= 0.53821E-02
rms(prec ) = 0.54486E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
7.7446 6.8205 4.1877 2.5714 2.5714 1.9940 1.9940 1.4781 1.4781 1.0206
1.0206 0.9594 0.9594 1.0099 1.0099 0.6462 0.6462 0.8623 0.8623 0.7663
0.6945 0.6276 0.6276 0.6286 0.6076 0.0995 0.0995 0.0372 0.0065 0.0001
0.0055 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.51019957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93873169
PAW double counting = 7376.86381637 -7356.63670758
entropy T*S EENTRO = 0.03657391
eigenvalues EBANDS = -1028.79755875
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13012954 eV
energy without entropy = -192.16670345 energy(sigma->0) = -192.14232084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.9912708E-02 (-0.3695390E-02)
number of electron 87.0000018 magnetization 0.9991437
augmentation part 3.5251549 magnetization 0.1079484
Broyden mixing:
rms(total) = 0.56741E-02 rms(broyden)= 0.54142E-02
rms(prec ) = 0.54567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
7.7458 6.8208 4.1877 2.5750 2.5750 1.9886 1.9886 1.4804 1.4804 1.0205
1.0205 0.9594 0.9594 1.0108 1.0108 0.6462 0.6462 0.8626 0.8626 0.7654
0.6949 0.6076 0.6259 0.6259 0.6316 0.1688 0.1688 0.1526 0.1526 0.0064
0.0001 0.0050 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.54058567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93422634
PAW double counting = 7377.19317918 -7356.96599080
entropy T*S EENTRO = 0.03656224
eigenvalues EBANDS = -1028.77264792
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14004225 eV
energy without entropy = -192.17660449 energy(sigma->0) = -192.15222966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5085203E-02 (-0.3227758E-02)
number of electron 87.0000018 magnetization 0.9987679
augmentation part 3.5257180 magnetization 0.1081441
Broyden mixing:
rms(total) = 0.75019E-02 rms(broyden)= 0.74892E-02
rms(prec ) = 0.75152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
7.7461 6.8210 4.1877 2.5728 2.5728 1.9871 1.9871 1.4830 1.4830 1.0204
1.0204 0.9589 0.9589 1.0112 1.0112 0.8624 0.8624 0.6462 0.6462 0.7650
0.6951 0.6322 0.6255 0.6255 0.6077 0.1304 0.1748 0.1748 0.1630 0.1630
0.0064 0.0001 0.0050 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.51455834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93306982
PAW double counting = 7376.41257061 -7356.18565243
entropy T*S EENTRO = 0.03655344
eigenvalues EBANDS = -1028.80232493
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14512745 eV
energy without entropy = -192.18168089 energy(sigma->0) = -192.15731193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1291543E+04 (-0.1283967E+04)
number of electron 87.0023526 magnetization 0.9980587
augmentation part 3.0596030 magnetization -1.2034045
Broyden mixing:
rms(total) = 0.46648E+01 rms(broyden)= 0.46634E+01
rms(prec ) = 0.47050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
7.7515 6.8225 4.1887 2.5738 2.5738 1.9776 1.9776 1.4923 1.4923 1.0203
1.0203 1.0149 1.0149 0.9584 0.9584 0.8588 0.8588 0.6462 0.6462 0.7640
0.6953 0.6329 0.6249 0.6249 0.6082 0.1697 0.1697 0.1551 0.1551 0.0100
0.0100 0.0064 0.0082 0.0050 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.52767493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93346645
PAW double counting = 7376.32194093 -7356.09512288
entropy T*S EENTRO = -0.00939584
eigenvalues EBANDS = -2320.28673952
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1483.68831141 eV
energy without entropy = -1483.67891557 energy(sigma->0) = -1483.68517946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2834403E+04 (-0.4256058E+04)
number of electron 87.8419328 magnetization 0.9982336
augmentation part 2.4607388 magnetization -5.0601831
Broyden mixing:
rms(total) = 0.92596E+01 rms(broyden)= 0.92585E+01
rms(prec ) = 0.93196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
7.7507 6.8221 4.1889 2.5735 2.5735 1.9834 1.9834 1.4895 1.4895 1.0202
1.0202 1.0145 1.0145 0.9580 0.9580 0.8595 0.8595 0.6462 0.6462 0.7637
0.6957 0.6340 0.6247 0.6247 0.6076 0.1659 0.1659 0.1541 0.1541 0.0064
0.0114 0.0088 0.0082 0.0050 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.51727853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.11367014
PAW double counting = 7377.13179276 -7356.90483545
entropy T*S EENTRO = -0.08074389
eigenvalues EBANDS = -5154.80950805
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4318.09168864 eV
energy without entropy = -4318.01094475 energy(sigma->0) = -4318.06477401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1043616E+05 (-0.1468995E+05)
number of electron 88.0031333 magnetization 0.9988121
augmentation part 2.3109381 magnetization -7.6102325
Broyden mixing:
rms(total) = 0.15604E+02 rms(broyden)= 0.15603E+02
rms(prec ) = 0.15639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
7.7504 6.8221 4.1887 2.5742 2.5742 1.9830 1.9830 1.4890 1.4890 1.0203
1.0203 1.0142 1.0142 0.9580 0.9580 0.8598 0.8598 0.6462 0.6462 0.7638
0.6957 0.6341 0.6248 0.6248 0.6076 0.1790 0.1790 0.1506 0.1506 0.0226
0.0082 0.0050 0.0064 0.0040 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.50371504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.60313490
PAW double counting = 7377.47489265 -7357.24775618
entropy T*S EENTRO = -0.05401044
eigenvalues EBANDS = -15591.50163337
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14754.25387308 eV
energy without entropy = -14754.19986265 energy(sigma->0) = -14754.23586961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.8746877E+04 (-0.3111824E+04)
number of electron 90.2805563 magnetization 1.0090887
augmentation part 1.4857521 magnetization -22.3285963
Broyden mixing:
rms(total) = 0.16134E+02 rms(broyden)= 0.16133E+02
rms(prec ) = 0.16272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
7.7511 6.8226 4.1892 2.5678 2.5678 1.9965 1.9664 1.4832 1.4832 1.0202
1.0202 1.0576 0.9580 0.9580 0.9747 0.8637 0.8637 0.6462 0.6462 0.7650
0.6955 0.6332 0.6256 0.6256 0.6073 0.2300 0.2300 0.1675 0.1675 0.1361
0.0064 0.0082 0.0050 0.0009 0.0003 0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.56238471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.91844549
PAW double counting = 7377.97333868 -7357.74540538
entropy T*S EENTRO = -0.00440858
eigenvalues EBANDS = -6844.93176819
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6007.37696831 eV
energy without entropy = -6007.37255973 energy(sigma->0) = -6007.37549879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1039496E+06 (-0.4840933E+05)
number of electron 88.7358233 magnetization 1.0096462
augmentation part 0.9703805 magnetization -30.1902432
Broyden mixing:
rms(total) = 0.25833E+02 rms(broyden)= 0.25833E+02
rms(prec ) = 0.25998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
7.7510 6.8226 4.1892 2.5691 2.5691 1.9994 1.9593 1.4839 1.4839 1.0203
1.0203 1.0556 0.9584 0.9584 0.9756 0.8641 0.8641 0.6462 0.6462 0.7649
0.6955 0.6315 0.6266 0.6266 0.6071 0.2283 0.2283 0.1664 0.1664 0.1361
0.0064 0.0082 0.0050 0.0008 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 = 5615.54697257
-Hartree energ DENC = -8584.40675668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.44174861
PAW double counting = 7377.75047511 -7357.52190011
entropy T*S EENTRO = -0.02694362
eigenvalues EBANDS = -110796.21656429
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109957.00472660 eV
energy without entropy = -109956.97778298 energy(sigma->0) = -109956.99574539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7609384E+05 (-0.1807310E+06)
number of electron 88.2535372 magnetization 1.0058815
augmentation part 0.7459502 magnetization -37.1759039
Broyden mixing:
rms(total) = 0.45775E+02 rms(broyden)= 0.45775E+02
rms(prec ) = 0.45925E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
7.7509 6.8226 4.1892 2.5686 2.5686 2.0098 1.9506 1.4837 1.4837 1.0203
1.0203 1.0589 0.9584 0.9584 0.9727 0.8642 0.8642 0.6462 0.6462 0.7650
0.6955 0.6319 0.6265 0.6265 0.6071 0.2317 0.2317 0.1695 0.1695 0.1382
0.0064 0.0082 0.0050 0.0008 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.43672567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.43874046
PAW double counting = 7378.50707496 -7358.27810462
entropy T*S EENTRO = -0.02714436
eigenvalues EBANDS = -186889.02223327
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186050.84317811 eV
energy without entropy = -186050.81603375 energy(sigma->0) = -186050.83412999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.9921822E+05 (-0.8571363E+05)
number of electron 87.6236957 magnetization 1.0016207
augmentation part 0.7662656 magnetization -31.3158779
Broyden mixing:
rms(total) = 0.51350E+02 rms(broyden)= 0.51350E+02
rms(prec ) = 0.51473E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
7.7498 6.8226 4.1887 2.5608 2.5608 2.0716 1.8960 1.4817 1.4817 1.0203
1.0203 1.0905 0.9591 0.9591 0.9424 0.8673 0.8673 0.6462 0.6462 0.7656
0.6962 0.6341 0.6255 0.6255 0.6066 0.2560 0.2560 0.1832 0.1832 0.1451
0.0064 0.0082 0.0050 0.0006 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.56641988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.20112944
PAW double counting = 7380.02582145 -7359.79753332
entropy T*S EENTRO = -0.03436200
eigenvalues EBANDS = -87670.42914190
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86832.62529184 eV
energy without entropy = -86832.59092983 energy(sigma->0) = -86832.61383784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2114472E+06 (-0.2104417E+06)
number of electron 87.3442658 magnetization 1.0063729
augmentation part 0.1514159 magnetization -47.9692644
Broyden mixing:
rms(total) = 0.77977E+02 rms(broyden)= 0.77977E+02
rms(prec ) = 0.78096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
7.7522 6.8232 4.1889 2.5641 2.5641 2.0450 1.9180 1.4843 1.4843 1.0205
1.0205 1.0743 0.9599 0.9599 0.9576 0.8648 0.8648 0.6462 0.6462 0.7645
0.6969 0.6345 0.6250 0.6250 0.6067 0.2561 0.2561 0.1841 0.1841 0.1484
0.0064 0.0082 0.0050 0.0007 0.0004 0.0004 0.0003 0.0003 0.0002 0.0001
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.66691572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.86756906
PAW double counting = 7381.16349895 -7360.93519977
entropy T*S EENTRO = -0.03549142
eigenvalues EBANDS = -299117.18005837
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -298279.81138289 eV
energy without entropy = -298279.77589147 energy(sigma->0) = -298279.79955242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6649210E+06 (-0.9377034E+06)
number of electron 87.4179755 magnetization 1.0159810
augmentation part -0.0615814 magnetization -53.1332323
Broyden mixing:
rms(total) = 0.11018E+03 rms(broyden)= 0.11018E+03
rms(prec ) = 0.11027E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
7.7543 6.8234 4.1899 2.5690 2.5690 1.9880 1.9880 1.4816 1.4816 1.0202
1.0202 1.0559 0.9589 0.9589 0.9799 0.8626 0.8626 0.6462 0.6462 0.7619
0.6975 0.6352 0.6244 0.6244 0.6064 0.2655 0.2655 0.1918 0.1918 0.1505
0.0064 0.0050 0.0082 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003
0.0002 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.70312650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.87174316
PAW double counting = 7381.75352838 -7361.52477021
entropy T*S EENTRO = -0.00658399
eigenvalues EBANDS = -964038.19642525
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963200.83042003 eV
energy without entropy = -963200.82383603 energy(sigma->0) = -963200.82822536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.9518565E+06 (-0.2410850E+04)
number of electron 87.6332164 magnetization 0.6948866
augmentation part 2.7150607 magnetization 0.1819717
Broyden mixing:
rms(total) = 0.41060E+02 rms(broyden)= 0.41059E+02
rms(prec ) = 0.41085E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0210
7.7532 6.8235 4.1896 2.5667 2.5667 1.9957 1.9680 1.4821 1.4821 1.0200
1.0200 1.0882 0.9604 0.9604 0.9450 0.8670 0.8670 0.6462 0.6462 0.7630
0.6978 0.6368 0.6238 0.6238 0.6064 0.2752 0.2752 0.1994 0.1994 0.1536
0.0064 0.0082 0.0050 0.0006 0.0006 0.0003 0.0003 0.0004 0.0004 0.0004
0.0002 0.0001 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8584.40071882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.05473299
PAW double counting = 7381.68526561 -7361.45598429
entropy T*S EENTRO = 0.01698567
eigenvalues EBANDS = -12182.25088243
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11344.37538688 eV
energy without entropy = -11344.39237256 energy(sigma->0) = -11344.38104877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.2752391E+03 (-0.1567102E+04)
number of electron 88.4003921 magnetization 0.7635775
augmentation part 0.9938037 magnetization -23.6335101
Broyden mixing:
rms(total) = 0.53861E+02 rms(broyden)= 0.53860E+02
rms(prec ) = 0.53950E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
7.7471 6.8139 4.1365 2.8912 2.2334 1.6390 1.6390 0.2723 0.2723 1.0068
1.0068 1.1032 0.9947 0.9947 0.6500 0.6500 0.8888 0.7818 0.6904 0.6326
0.6326 0.6050 0.1962 0.1962 0.1625 0.0086 0.0063 0.0059 0.0025 0.0025
0.0007 0.0007 0.0005 0.0003 0.0003 0.0002 0.0001 0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8583.04004999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.49035864
PAW double counting = 7356.19964954 -7335.95492491
entropy T*S EENTRO = -0.00533674
eigenvalues EBANDS = -11907.80118251
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11069.13627158 eV
energy without entropy = -11069.13093484 energy(sigma->0) = -11069.13449267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1573726E+05 (-0.1993608E+05)
number of electron 88.4742620 magnetization 0.5159310
augmentation part 0.7952279 magnetization -35.6558452
Broyden mixing:
rms(total) = 0.84374E+02 rms(broyden)= 0.84374E+02
rms(prec ) = 0.84460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
7.7484 6.8130 4.1369 2.8909 2.2327 1.6399 1.6399 1.1028 1.0059 1.0059
0.9946 0.9946 0.2728 0.2728 0.8826 0.6501 0.6501 0.7832 0.6910 0.6330
0.6330 0.6050 0.1987 0.1987 0.1621 0.0087 0.0064 0.0064 0.0033 0.0033
0.0012 0.0007 0.0007 0.0006 0.0003 0.0003 0.0003 0.0003 0.0001 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8581.59644773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.93312322
PAW double counting = 7336.15344350 -7315.90228019
entropy T*S EENTRO = 0.04794416
eigenvalues EBANDS = -27647.00791159
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26806.39691426 eV
energy without entropy = -26806.44485842 energy(sigma->0) = -26806.41289564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2008022E+06 (-0.2264444E+06)
number of electron 88.0596919 magnetization 0.5121177
augmentation part 0.4308213 magnetization -40.7498202
Broyden mixing:
rms(total) = 0.14038E+03 rms(broyden)= 0.14038E+03
rms(prec ) = 0.14044E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
7.7486 6.8130 4.1369 2.8909 2.2324 1.6396 1.6396 1.1022 1.0057 1.0057
0.9947 0.9947 0.2648 0.2648 0.6501 0.6501 0.8832 0.7831 0.6910 0.6331
0.6331 0.6050 0.2009 0.2009 0.1600 0.0089 0.0065 0.0071 0.0033 0.0033
0.0018 0.0018 0.0007 0.0007 0.0006 0.0003 0.0003 0.0002 0.0001 0.0001
0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8586.84970909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.23060606
PAW double counting = 7335.94806975 -7315.71093480
entropy T*S EENTRO = -0.02152374
eigenvalues EBANDS = -228444.16949015
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227608.59776759 eV
energy without entropy = -227608.57624385 energy(sigma->0) = -227608.59059301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.3712764E+05 (-0.1874151E+06)
number of electron 86.7109546 magnetization 0.4637528
augmentation part -0.6054642 magnetization -55.7679277
Broyden mixing:
rms(total) = 0.21636E+03 rms(broyden)= 0.21636E+03
rms(prec ) = 0.21642E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
7.7511 6.8133 4.1371 2.8905 2.2338 1.6393 1.6393 0.2608 0.2608 1.0060
1.0060 1.1012 0.9951 0.9951 0.6501 0.6501 0.8855 0.7833 0.6907 0.6330
0.6330 0.6051 0.2005 0.2005 0.1630 0.0093 0.0065 0.0075 0.0035 0.0035
0.0026 0.0017 0.0007 0.0007 0.0006 0.0003 0.0003 0.0002 0.0001 0.0005
0.0003 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8586.88298725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.10586504
PAW double counting = 7334.04105069 -7313.80416899
entropy T*S EENTRO = 0.00470772
eigenvalues EBANDS = -191316.39941574
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190480.95973414 eV
energy without entropy = -190480.96444187 energy(sigma->0) = -190480.96130338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1527299E+06 (-0.3957155E+05)
number of electron 87.1182497 magnetization 0.4224368
augmentation part -0.3634779 magnetization -50.6034779
Broyden mixing:
rms(total) = 0.24807E+03 rms(broyden)= 0.24807E+03
rms(prec ) = 0.24812E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
7.7501 6.8132 4.1388 2.8867 2.2461 1.6400 1.6400 1.0976 1.0065 1.0065
0.9947 0.9947 0.2285 0.2285 0.8872 0.6500 0.6500 0.7819 0.6944 0.6327
0.6327 0.6046 0.1856 0.1856 0.1631 0.0127 0.0077 0.0070 0.0033 0.0033
0.0020 0.0020 0.0016 0.0017 0.0008 0.0008 0.0005 0.0003 0.0003 0.0002
0.0001 0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8587.70588297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.88103893
PAW double counting = 7336.49686598 -7316.25877689
entropy T*S EENTRO = -0.02817010
eigenvalues EBANDS = -38585.43272604
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37751.07243672 eV
energy without entropy = -37751.04426662 energy(sigma->0) = -37751.06304669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1184314E+05 (-0.3915081E+05)
number of electron 87.9123227 magnetization 0.9424808
augmentation part -0.9696172 magnetization -52.6354696
Broyden mixing:
rms(total) = 0.33434E+03 rms(broyden)= 0.33434E+03
rms(prec ) = 0.33437E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
7.8512 5.1100 3.1737 2.2044 1.4762 1.4762 1.2313 1.0620 0.9282 0.9282
0.8044 0.7525 0.6541 0.6037 0.6037 0.1651 0.1651 0.2128 0.2128 0.1485
0.0225 0.0081 0.0063 0.0040 0.0030 0.0030 0.0017 0.0012 0.0013 0.0008
0.0008 0.0005 0.0003 0.0003 0.0002 0.0002 0.0003 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5615.54697257
-Hartree energ DENC = -8587.74234773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.00448918
PAW double counting = 7333.29849339 -7313.06482730
entropy T*S EENTRO = -0.01438028
eigenvalues EBANDS = -50428.66995334
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49594.21331169 eV
energy without entropy = -49594.19893141 energy(sigma->0) = -49594.20851826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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