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 2024.09.02 18:48:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 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 = 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 O 08Apr2002 :
energy of atom 3 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 0.928 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.854 0.233 0.429- 4 2.34 13 2.38 20 2.43
3 0.135 0.449 0.196- 8 2.31 17 2.34 7 2.38 1 2.42
4 0.097 0.283 0.334- 18 2.28 2 2.34 7 2.35 8 2.63
5 0.819 0.334 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.958 0.422 0.519- 8 2.33 13 2.37 24 2.40 11 2.41 9 2.62
7 0.083 0.334 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.38 4 2.63 18 2.66
9 0.832 0.546 0.519- 27 2.37 11 2.37 6 2.62
10 0.772 0.244 0.883- 5 2.37 28 2.39 12 2.40 31 2.46
11 0.060 0.511 0.653- 16 2.36 9 2.37 6 2.41 25 2.41
12 0.016 0.206 0.764- 26 2.35 10 2.40 15 2.52
13 0.902 0.311 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.445 0.954- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.099 0.435 0.818- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.420 0.464 0.121- 19 2.29 30 2.32 3 2.34 23 2.54
18 0.367 0.290 0.422- 4 2.28 29 2.32 20 2.34 8 2.66
19 0.688 0.483 0.207- 17 2.29 1 2.31 24 2.34
20 0.645 0.313 0.342- 18 2.34 23 2.35 24 2.42 2 2.43
21 0.328 0.319 0.011- 7 2.34 26 2.34 23 2.38 30 2.38
22 0.435 0.437 0.521- 24 2.37 8 2.38 29 2.45 27 2.49 25 2.49
23 0.564 0.348 0.143- 5 2.34 20 2.35 21 2.38 17 2.54
24 0.694 0.430 0.401- 19 2.34 22 2.37 6 2.40 20 2.42
25 0.316 0.554 0.548- 35 1.76 11 2.41 22 2.49 27 2.55
26 0.277 0.232 0.867- 21 2.34 12 2.35 28 2.40 15 2.51
27 0.599 0.518 0.653- 35 1.67 32 2.36 9 2.37 22 2.49 25 2.55
28 0.538 0.210 0.752- 10 2.39 26 2.40 31 2.53
29 0.399 0.327 0.624- 18 2.32 15 2.33 31 2.38 22 2.45
30 0.369 0.428 0.920- 32 2.32 17 2.32 16 2.35 21 2.38
31 0.671 0.327 0.729- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.438 0.814- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.653 0.693 0.626- 34 0.74
34 0.654 0.704 0.561- 33 0.74
35 0.451 0.580 0.670- 27 1.67 25 1.76
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.927961940 0.528213180 0.108453690
0.853747340 0.233323020 0.428586320
0.135306480 0.448584840 0.195600880
0.096572100 0.283433840 0.333599750
0.818780720 0.333870150 0.026240490
0.957805620 0.421945880 0.518684630
0.082618080 0.333802610 0.137194060
0.198627440 0.407184310 0.389883980
0.832189840 0.545851860 0.518929690
0.772131470 0.244488840 0.882862700
0.059989590 0.511289130 0.652527630
0.016464690 0.205793890 0.763774560
0.902381770 0.310879930 0.593559920
0.864643370 0.444628550 0.954255450
0.139306420 0.323690160 0.736818530
0.099003080 0.435189290 0.818437900
0.419877200 0.463742270 0.121130080
0.366761500 0.290317320 0.421825290
0.688074930 0.482584210 0.207410510
0.645106830 0.312980950 0.341877640
0.327570030 0.319152180 0.011171860
0.435410820 0.437212510 0.520714410
0.563935880 0.348013180 0.142970760
0.693634450 0.429907870 0.400838630
0.315536410 0.553923700 0.548462620
0.276537320 0.232490580 0.867045160
0.599326250 0.518176880 0.653437920
0.538316410 0.210043510 0.751717260
0.398547950 0.327397780 0.624112230
0.368925840 0.428106150 0.919782750
0.671045470 0.327139380 0.728641560
0.630970050 0.437801420 0.813783220
0.653401960 0.693114290 0.626130750
0.653783410 0.704492990 0.560941330
0.451167550 0.579905500 0.670488020
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92796194 0.52821318 0.10845369
0.85374734 0.23332302 0.42858632
0.13530648 0.44858484 0.19560088
0.09657210 0.28343384 0.33359975
0.81878072 0.33387015 0.02624049
0.95780562 0.42194588 0.51868463
0.08261808 0.33380261 0.13719406
0.19862744 0.40718431 0.38988398
0.83218984 0.54585186 0.51892969
0.77213147 0.24448884 0.88286270
0.05998959 0.51128913 0.65252763
0.01646469 0.20579389 0.76377456
0.90238177 0.31087993 0.59355992
0.86464337 0.44462855 0.95425545
0.13930642 0.32369016 0.73681853
0.09900308 0.43518929 0.81843790
0.41987720 0.46374227 0.12113008
0.36676150 0.29031732 0.42182529
0.68807493 0.48258421 0.20741051
0.64510683 0.31298095 0.34187764
0.32757003 0.31915218 0.01117186
0.43541082 0.43721251 0.52071441
0.56393588 0.34801318 0.14297076
0.69363445 0.42990787 0.40083863
0.31553641 0.55392370 0.54846262
0.27653732 0.23249058 0.86704516
0.59932625 0.51817688 0.65343792
0.53831641 0.21004351 0.75171726
0.39854795 0.32739778 0.62411223
0.36892584 0.42810615 0.91978275
0.67104547 0.32713938 0.72864156
0.63097005 0.43780142 0.81378322
0.65340196 0.69311429 0.62613075
0.65378341 0.70449299 0.56094133
0.45116755 0.57990550 0.67048802
position of ions in cartesian coordinates (Angst):
7.11106514 10.38630858 1.17534084
6.54235124 4.58785387 4.64470138
1.03686709 8.82056857 2.11977759
0.74004166 5.57318794 3.61530723
6.27439854 6.56492215 0.28437501
7.33976025 8.29676403 5.62112019
0.63311061 6.56359410 1.48680770
1.52210194 8.00650581 4.22527406
6.37715396 10.73313971 5.62377597
5.91692067 4.80740851 9.56781262
0.45970623 10.05352929 7.07161158
0.12617057 4.04654584 8.27722349
6.91504174 6.11286315 6.43256318
6.62584861 8.74277564 10.34151442
1.06751903 6.36475199 7.98509398
0.75867050 8.55717053 8.86962432
3.21756097 9.11861063 1.31271817
2.81053005 5.70853849 4.57143034
5.27278700 9.48910158 2.24776162
4.94351815 6.15417572 3.70501687
2.51020190 6.27552123 0.12107235
3.33659665 8.59695331 5.64311745
4.32149704 6.84301796 1.54941130
5.31539015 8.45332144 4.34399245
2.41798706 10.89185711 5.94383201
2.11913314 4.57148552 9.39639383
4.59269699 10.18896381 7.08147663
4.12517248 4.13010654 8.14655539
3.05411280 6.43765529 6.76366651
2.82711560 8.41789404 9.96792481
5.14228854 6.43257434 7.89647803
4.83518659 8.60853310 8.81918034
5.00708456 13.62877560 6.78554173
5.01000765 13.85251611 6.07906704
3.45734205 11.40273984 7.26625300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 655265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4136 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6091560E+03 (-0.3899049E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12293.51162158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15251906
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00580601
eigenvalues EBANDS = -186.58344096
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.15597551 eV
energy without entropy = 609.15016951 energy(sigma->0) = 609.15404018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6961308E+03 (-0.6612483E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12293.51162158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15251906
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02501259
eigenvalues EBANDS = -882.68343172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97483384 eV
energy without entropy = -86.94982126 energy(sigma->0) = -86.96649631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7543194E+02 (-0.7365146E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12293.51162158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15251906
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02431647
eigenvalues EBANDS = -958.11606554
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.40677154 eV
energy without entropy = -162.38245507 energy(sigma->0) = -162.39866605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3047506E+01 (-0.3025624E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12293.51162158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15251906
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02639957
eigenvalues EBANDS = -961.16148839
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.45427750 eV
energy without entropy = -165.42787792 energy(sigma->0) = -165.44547764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1403870E+00 (-0.1403083E+00)
number of electron 135.9999972 magnetization 30.2931829
augmentation part -6.9891434 magnetization 27.0935263
Broyden mixing:
rms(total) = 0.25326E+01 rms(broyden)= 0.25324E+01
rms(prec ) = 0.26690E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12293.51162158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15251906
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02651896
eigenvalues EBANDS = -961.30175597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.59466447 eV
energy without entropy = -165.56814551 energy(sigma->0) = -165.58582482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.2584158E+05 (-0.2464391E+05)
number of electron 136.0000041 magnetization 30.2902386
augmentation part -6.5316050 magnetization -0.7858176
Broyden mixing:
rms(total) = 0.12005E+02 rms(broyden)= 0.11857E+02
rms(prec ) = 0.12439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0212
0.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12400.24962132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.96942542
PAW double counting = 6195.81793214 -5636.78833242
entropy T*S EENTRO = 0.01125065
eigenvalues EBANDS = -26712.02637744
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26007.17710321 eV
energy without entropy = -26007.18835386 energy(sigma->0) = -26007.18085343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2591930E+05 (-0.8156770E+03)
number of electron 135.9999979 magnetization 29.5188899
augmentation part -6.7509850 magnetization 12.6784295
Broyden mixing:
rms(total) = 0.35350E+01 rms(broyden)= 0.31950E+01
rms(prec ) = 0.32106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1381
0.2336 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12394.14045545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.30134724
PAW double counting = 6424.00968551 -5863.97130917
entropy T*S EENTRO = -0.00848344
eigenvalues EBANDS = -808.48944686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.87388606 eV
energy without entropy = -87.86540262 energy(sigma->0) = -87.87105825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.4960631E+02 (-0.2752120E+02)
number of electron 135.9999979 magnetization 24.1338867
augmentation part -6.9978651 magnetization 20.3268348
Broyden mixing:
rms(total) = 0.15892E+01 rms(broyden)= 0.15604E+01
rms(prec ) = 0.15995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5099
1.2187 0.0392 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12405.62970677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.89202004
PAW double counting = 8151.48176526 -7591.67736238
entropy T*S EENTRO = -0.00455945
eigenvalues EBANDS = -836.78578723
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.48020001 eV
energy without entropy = -137.47564056 energy(sigma->0) = -137.47868019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5271730E+01 (-0.5575764E+01)
number of electron 135.9999977 magnetization 19.9936118
augmentation part -7.0150102 magnetization 17.5621133
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10370E+01
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
1.7540 0.7004 0.0392 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12460.61092854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.64431210
PAW double counting = 13078.00226409 -12518.26678635
entropy T*S EENTRO = -0.02592505
eigenvalues EBANDS = -792.23371230
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.75192966 eV
energy without entropy = -142.72600461 energy(sigma->0) = -142.74328798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.5662548E+01 (-0.6128801E+00)
number of electron 135.9999976 magnetization 16.8609689
augmentation part -6.9729227 magnetization 14.7589277
Broyden mixing:
rms(total) = 0.92113E+00 rms(broyden)= 0.92102E+00
rms(prec ) = 0.94122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
2.0371 0.0392 0.9205 0.2903 0.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12499.22448391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.29294557
PAW double counting = 14996.07184543 -14439.10171948
entropy T*S EENTRO = -0.02618975
eigenvalues EBANDS = -755.86845468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.41447737 eV
energy without entropy = -148.38828761 energy(sigma->0) = -148.40574745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3583910E+01 (-0.1509974E+00)
number of electron 135.9999977 magnetization 10.2327848
augmentation part -6.9548503 magnetization 8.7925072
Broyden mixing:
rms(total) = 0.80761E+00 rms(broyden)= 0.80759E+00
rms(prec ) = 0.82103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0284
2.7131 1.5604 0.0392 0.9410 0.2908 0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12521.59259751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.93287544
PAW double counting = 15255.20023424 -14697.71472371
entropy T*S EENTRO = -0.01318343
eigenvalues EBANDS = -735.97271213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.99838739 eV
energy without entropy = -151.98520395 energy(sigma->0) = -151.99399291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1459815E+02 (-0.4055312E+01)
number of electron 135.9999974 magnetization 10.0968134
augmentation part -6.9241562 magnetization 9.5782875
Broyden mixing:
rms(total) = 0.89875E+00 rms(broyden)= 0.89779E+00
rms(prec ) = 0.92039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
2.7190 1.5692 0.9411 0.6274 0.2909 0.0392 0.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12551.78982921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.95135273
PAW double counting = 14819.80547264 -14263.58606915
entropy T*S EENTRO = 0.00148090
eigenvalues EBANDS = -715.10370980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.59653677 eV
energy without entropy = -166.59801767 energy(sigma->0) = -166.59703040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1088737E+02 (-0.2618937E+02)
number of electron 135.9999981 magnetization 10.1360078
augmentation part -6.9901187 magnetization 9.0842703
Broyden mixing:
rms(total) = 0.92004E+00 rms(broyden)= 0.91918E+00
rms(prec ) = 0.99701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
2.6714 1.5654 0.9469 0.6237 0.2910 0.0392 0.1208 0.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12551.82556488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.14666415
PAW double counting = 14793.38857497 -14246.14208058
entropy T*S EENTRO = -0.02075477
eigenvalues EBANDS = -694.99015249
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.70917130 eV
energy without entropy = -155.68841653 energy(sigma->0) = -155.70225304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.6056396E+02 (-0.5664565E+02)
number of electron 136.0000004 magnetization 9.8853490
augmentation part -6.9433453 magnetization 9.7525819
Broyden mixing:
rms(total) = 0.52344E+01 rms(broyden)= 0.51389E+01
rms(prec ) = 0.54256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.6988 1.5829 0.9497 0.6228 0.2912 0.0392 0.1965 0.0408 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12551.46465795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.08666514
PAW double counting = 14782.57381278 -14225.29718521
entropy T*S EENTRO = 0.01318478
eigenvalues EBANDS = -766.03909403
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27313418 eV
energy without entropy = -216.28631895 energy(sigma->0) = -216.27752910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6488544E+02 (-0.2725011E+03)
number of electron 135.9999979 magnetization 8.2087978
augmentation part -6.9298689 magnetization 5.7319393
Broyden mixing:
rms(total) = 0.93633E+00 rms(broyden)= 0.49488E+00
rms(prec ) = 0.52064E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7562
2.7995 2.1199 0.7941 0.7941 0.5636 0.2906 0.0392 0.1295 0.0234 0.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12552.71609507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.05099551
PAW double counting = 14783.42167298 -14225.37748099
entropy T*S EENTRO = 0.00021577
eigenvalues EBANDS = -703.69248587
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.38769809 eV
energy without entropy = -151.38791385 energy(sigma->0) = -151.38777001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1314540E+02 (-0.3292426E+01)
number of electron 135.9999978 magnetization 5.7352389
augmentation part -6.9152048 magnetization 4.2958749
Broyden mixing:
rms(total) = 0.41396E+00 rms(broyden)= 0.38356E+00
rms(prec ) = 0.39543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
3.5332 2.4260 0.8759 0.8759 0.6592 0.4888 0.2909 0.0392 0.1355 0.0243
0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12546.38747203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.53331092
PAW double counting = 13985.44219631 -13427.78509142
entropy T*S EENTRO = -0.00286869
eigenvalues EBANDS = -716.29402582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.53310198 eV
energy without entropy = -164.53023329 energy(sigma->0) = -164.53214575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3991823E+00 (-0.4530510E+01)
number of electron 135.9999979 magnetization 5.6382995
augmentation part -6.9063969 magnetization 5.1991187
Broyden mixing:
rms(total) = 0.57389E+00 rms(broyden)= 0.57314E+00
rms(prec ) = 0.61298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7994
3.5517 2.4435 0.8897 0.8897 0.6705 0.4758 0.2910 0.0392 0.1768 0.1328
0.0243 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12542.19032796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.93803850
PAW double counting = 13443.30950613 -12888.41278272
entropy T*S EENTRO = 0.01344440
eigenvalues EBANDS = -714.94319161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.13391967 eV
energy without entropy = -164.14736407 energy(sigma->0) = -164.13840114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3963412E+01 (-0.2170981E+01)
number of electron 135.9999978 magnetization 4.0469574
augmentation part -6.9039994 magnetization 4.1069197
Broyden mixing:
rms(total) = 0.37330E+00 rms(broyden)= 0.37320E+00
rms(prec ) = 0.38553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
4.8060 2.3745 1.0874 0.7146 0.7146 0.5478 0.5478 0.2907 0.0392 0.1345
0.0836 0.0243 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12541.46329617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.02246609
PAW double counting = 13438.43363587 -12880.60603429
entropy T*S EENTRO = 0.02200773
eigenvalues EBANDS = -722.48864955
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.09733190 eV
energy without entropy = -168.11933963 energy(sigma->0) = -168.10466781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8116036E+00 (-0.3610683E+02)
number of electron 135.9999983 magnetization 3.3385755
augmentation part -7.0011907 magnetization 2.0286404
Broyden mixing:
rms(total) = 0.11224E+01 rms(broyden)= 0.11222E+01
rms(prec ) = 0.13813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8646
5.2627 2.3691 1.1214 0.7356 0.7356 0.4349 0.4349 0.4393 0.2908 0.0392
0.1337 0.0755 0.0243 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12541.00115430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.59391901
PAW double counting = 13318.09507804 -12771.39460662
entropy T*S EENTRO = -0.01426311
eigenvalues EBANDS = -712.02754108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.90893548 eV
energy without entropy = -168.89467237 energy(sigma->0) = -168.90418111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1526065E+02 (-0.9012433E+00)
number of electron 135.9999983 magnetization 2.8384551
augmentation part -7.0057270 magnetization 1.6804209
Broyden mixing:
rms(total) = 0.11477E+01 rms(broyden)= 0.11476E+01
rms(prec ) = 0.14095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
5.5762 2.4127 1.1728 0.7558 0.6454 0.5832 0.5832 0.4971 0.4971 0.2907
0.0392 0.1337 0.0771 0.0243 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12545.34787395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.95293961
PAW double counting = 13381.77145452 -12850.02862443
entropy T*S EENTRO = -0.01812409
eigenvalues EBANDS = -707.62094611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.16958307 eV
energy without entropy = -184.15145899 energy(sigma->0) = -184.16354171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.1397047E+02 (-0.3220654E+01)
number of electron 135.9999977 magnetization 2.5808814
augmentation part -6.8933308 magnetization 2.5499919
Broyden mixing:
rms(total) = 0.40417E+00 rms(broyden)= 0.40335E+00
rms(prec ) = 0.43899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
6.0863 2.3909 1.0152 1.0152 0.6161 0.6161 0.5913 0.5196 0.2907 0.4428
0.4428 0.0392 0.1338 0.0773 0.0243 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12550.29011036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.43657737
PAW double counting = 13194.06950459 -12635.82373801
entropy T*S EENTRO = 0.02323943
eigenvalues EBANDS = -714.76890130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.19911242 eV
energy without entropy = -170.22235185 energy(sigma->0) = -170.20685890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2979850E+01 (-0.1932368E+01)
number of electron 135.9999977 magnetization 1.8584261
augmentation part -6.8913472 magnetization 1.8148044
Broyden mixing:
rms(total) = 0.24493E+00 rms(broyden)= 0.24471E+00
rms(prec ) = 0.26934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
6.7941 2.3280 1.2443 1.2443 0.8081 0.8081 0.6225 0.4610 0.4610 0.2907
0.4170 0.4170 0.0392 0.1338 0.0773 0.0243 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12547.37210463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.89401905
PAW double counting = 13173.02748717 -12614.72062119
entropy T*S EENTRO = 0.02502193
eigenvalues EBANDS = -720.27219753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.17896271 eV
energy without entropy = -173.20398464 energy(sigma->0) = -173.18730335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3261362E+00 (-0.7288230E-01)
number of electron 135.9999977 magnetization 1.2710702
augmentation part -6.8917328 magnetization 1.2217816
Broyden mixing:
rms(total) = 0.22745E+00 rms(broyden)= 0.22743E+00
rms(prec ) = 0.25385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
7.2609 2.3018 1.2931 1.1850 1.1850 0.4474 0.4474 0.6629 0.6629 0.5978
0.5143 0.5143 0.2907 0.0392 0.1338 0.0773 0.0243 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12544.75933438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.34151904
PAW double counting = 13098.24147118 -12539.91720599
entropy T*S EENTRO = 0.02569519
eigenvalues EBANDS = -722.78167643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.50509886 eV
energy without entropy = -173.53079405 energy(sigma->0) = -173.51366393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3112965E+00 (-0.1178725E-01)
number of electron 135.9999977 magnetization 0.7711661
augmentation part -6.8941861 magnetization 0.7319234
Broyden mixing:
rms(total) = 0.20884E+00 rms(broyden)= 0.20883E+00
rms(prec ) = 0.23388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
7.6160 2.2080 1.5719 1.5719 0.8849 0.8849 0.8017 0.8017 0.4414 0.4414
0.5896 0.4894 0.4894 0.2907 0.0392 0.1338 0.0773 0.0243 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12540.03591146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.73538516
PAW double counting = 13046.57283388 -12488.34396262
entropy T*S EENTRO = 0.02608618
eigenvalues EBANDS = -727.32752675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.81639533 eV
energy without entropy = -173.84248151 energy(sigma->0) = -173.82509073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2127663E+00 (-0.6273910E-02)
number of electron 135.9999977 magnetization 0.5232172
augmentation part -6.8998593 magnetization 0.4949733
Broyden mixing:
rms(total) = 0.19341E+00 rms(broyden)= 0.19341E+00
rms(prec ) = 0.21643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
7.9209 2.2018 1.7934 1.7934 1.1162 1.1162 0.7799 0.7799 0.4394 0.4394
0.5997 0.5997 0.4898 0.4898 0.2907 0.0392 0.1338 0.0773 0.0243 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12533.86883764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.04435698
PAW double counting = 12995.67188561 -12437.47470491
entropy T*S EENTRO = 0.02629438
eigenvalues EBANDS = -733.36691270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02916164 eV
energy without entropy = -174.05545602 energy(sigma->0) = -174.03792643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1252475E+01 (-0.7615314E-01)
number of electron 135.9999978 magnetization 0.5254704
augmentation part -6.9052096 magnetization 0.5043402
Broyden mixing:
rms(total) = 0.19194E+00 rms(broyden)= 0.19193E+00
rms(prec ) = 0.21507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
7.9135 2.2163 1.8321 1.8321 1.1570 1.1570 0.7662 0.7662 0.4396 0.4396
0.2907 0.5016 0.5016 0.5641 0.4712 0.4712 0.0392 0.1338 0.0773 0.0243
0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12529.19950032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.18809165
PAW double counting = 12949.45918746 -12390.93886610
entropy T*S EENTRO = 0.02620771
eigenvalues EBANDS = -739.46804410
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.28163641 eV
energy without entropy = -175.30784411 energy(sigma->0) = -175.29037231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.8329715E+01 (-0.2908823E+02)
number of electron 135.9999980 magnetization 0.4861314
augmentation part -6.9518535 magnetization -0.1161494
Broyden mixing:
rms(total) = 0.81479E+00 rms(broyden)= 0.81460E+00
rms(prec ) = 0.87796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
7.9233 2.1973 1.8664 1.8664 1.1401 1.1401 0.7533 0.7533 0.4395 0.4395
0.5073 0.5073 0.2907 0.5081 0.5081 0.4778 0.0392 0.1338 0.0773 0.0243
0.0087 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12528.42163438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.20987611
PAW double counting = 12937.97502359 -12379.79902694
entropy T*S EENTRO = -0.02450039
eigenvalues EBANDS = -731.49937730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.95192094 eV
energy without entropy = -166.92742055 energy(sigma->0) = -166.94375414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6955125E+01 (-0.5091419E+01)
number of electron 135.9999978 magnetization 0.4793190
augmentation part -6.9068177 magnetization 0.4586043
Broyden mixing:
rms(total) = 0.24169E+00 rms(broyden)= 0.24137E+00
rms(prec ) = 0.26498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
7.9231 2.2052 1.8700 1.8700 1.1362 1.1362 0.7530 0.7530 0.4395 0.4395
0.5069 0.5069 0.2907 0.5280 0.4847 0.4847 0.1338 0.0392 0.0773 0.0243
0.0107 0.0149 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12528.29053092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.21277759
PAW double counting = 12937.85163307 -12379.62907755
entropy T*S EENTRO = 0.02620969
eigenvalues EBANDS = -738.67997310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.90704580 eV
energy without entropy = -173.93325549 energy(sigma->0) = -173.91578237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1719336E+01 (-0.3789121E+00)
number of electron 135.9999978 magnetization 0.4717486
augmentation part -6.9061169 magnetization 0.4510897
Broyden mixing:
rms(total) = 0.19321E+00 rms(broyden)= 0.19312E+00
rms(prec ) = 0.21715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
7.9323 2.2600 1.8239 1.8239 1.1115 1.1115 0.7575 0.7575 0.5635 0.5635
0.4915 0.4915 0.4376 0.4376 0.2907 0.3016 0.3016 0.0392 0.1338 0.0243
0.0080 0.0328 0.0773 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12528.09795968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.22789056
PAW double counting = 12941.51093343 -12382.92686540
entropy T*S EENTRO = 0.02617256
eigenvalues EBANDS = -740.93824297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.62638203 eV
energy without entropy = -175.65255459 energy(sigma->0) = -175.63510622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1462611E+01 (-0.1342888E+00)
number of electron 135.9999978 magnetization 0.3621336
augmentation part -6.9068883 magnetization 0.3422933
Broyden mixing:
rms(total) = 0.18308E+00 rms(broyden)= 0.18306E+00
rms(prec ) = 0.20401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
8.0766 2.5986 1.8100 1.8100 1.3101 1.3101 0.7658 0.6591 0.6591 0.6786
0.5206 0.5206 0.4393 0.4393 0.4903 0.4903 0.5055 0.2907 0.1338 0.0392
0.0243 0.0080 0.0773 0.0351 0.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12527.89116958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.24949258
PAW double counting = 12932.96530620 -12374.80024418
entropy T*S EENTRO = 0.02613593
eigenvalues EBANDS = -739.24177735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16377095 eV
energy without entropy = -174.18990688 energy(sigma->0) = -174.17248293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3057261E+00 (-0.5827426E-02)
number of electron 135.9999978 magnetization 0.3096120
augmentation part -6.9071241 magnetization 0.2937763
Broyden mixing:
rms(total) = 0.17172E+00 rms(broyden)= 0.17172E+00
rms(prec ) = 0.19136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
8.1468 2.7387 2.4282 2.4282 1.3570 1.3570 0.7827 0.7827 0.7482 0.7321
0.5675 0.5675 0.4905 0.4905 0.2907 0.4416 0.4416 0.4447 0.4447 0.1338
0.0392 0.0243 0.0080 0.0351 0.0773 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12523.76160000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.35641538
PAW double counting = 12887.37642906 -12329.12048981
entropy T*S EENTRO = 0.02600250
eigenvalues EBANDS = -743.66089396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.46949700 eV
energy without entropy = -174.49549950 energy(sigma->0) = -174.47816450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2516262E+00 (-0.8825697E-02)
number of electron 135.9999978 magnetization 0.2555222
augmentation part -6.9082814 magnetization 0.2418998
Broyden mixing:
rms(total) = 0.16347E+00 rms(broyden)= 0.16347E+00
rms(prec ) = 0.17935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
8.1800 3.0223 3.0223 2.4093 1.3360 1.3360 0.8627 0.4807 0.4807 0.7501
0.7501 0.4413 0.4413 0.6853 0.6349 0.6349 0.5329 0.4903 0.4903 0.2907
0.1338 0.0392 0.0243 0.0080 0.0351 0.0773 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12518.58133130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45420125
PAW double counting = 12850.30537366 -12292.25962296
entropy T*S EENTRO = 0.02566926
eigenvalues EBANDS = -748.28122884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.21787085 eV
energy without entropy = -174.24354011 energy(sigma->0) = -174.22642727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2495578E+00 (-0.1026285E-01)
number of electron 135.9999978 magnetization 0.2429565
augmentation part -6.9102323 magnetization 0.2313032
Broyden mixing:
rms(total) = 0.16373E+00 rms(broyden)= 0.16373E+00
rms(prec ) = 0.17714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
8.1795 3.1087 3.1087 2.1573 1.4707 1.4707 0.7071 0.7071 0.7711 0.7711
0.7257 0.7257 0.4977 0.4977 0.4412 0.4412 0.5510 0.5510 0.4906 0.4906
0.2907 0.1338 0.0392 0.0243 0.0080 0.0351 0.0773 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12515.82507931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48796480
PAW double counting = 12839.34106040 -12281.34403879
entropy T*S EENTRO = 0.02547194
eigenvalues EBANDS = -750.70523311
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.96831308 eV
energy without entropy = -173.99378501 energy(sigma->0) = -173.97680372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4062456E+00 (-0.1026020E-01)
number of electron 135.9999978 magnetization 0.2110036
augmentation part -6.9116606 magnetization 0.1981972
Broyden mixing:
rms(total) = 0.16610E+00 rms(broyden)= 0.16610E+00
rms(prec ) = 0.18072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
8.2106 3.3565 3.3565 2.0301 1.5602 1.5602 0.8973 0.8973 0.7609 0.7609
0.7249 0.7249 0.4915 0.4915 0.4413 0.4413 0.5552 0.5552 0.4913 0.4913
0.2907 0.3482 0.1338 0.0392 0.0243 0.0080 0.0351 0.0773 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12514.32672464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.50263165
PAW double counting = 12845.72077395 -12287.71595214
entropy T*S EENTRO = 0.02549706
eigenvalues EBANDS = -752.60299182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.37455864 eV
energy without entropy = -174.40005571 energy(sigma->0) = -174.38305766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8655308E+00 (-0.8691375E-01)
number of electron 135.9999977 magnetization 0.2074980
augmentation part -6.9107166 magnetization 0.1945162
Broyden mixing:
rms(total) = 0.21442E+00 rms(broyden)= 0.21436E+00
rms(prec ) = 0.22881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0054
8.2262 3.3087 3.3087 1.9771 1.6052 1.6052 0.8774 0.8774 0.7639 0.7639
0.7102 0.7102 0.4914 0.4914 0.4413 0.4413 0.5925 0.5925 0.4906 0.4906
0.5102 0.2907 0.2109 0.1338 0.0392 0.0243 0.0080 0.0351 0.0773 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12512.53512286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.52360372
PAW double counting = 12838.28225907 -12280.50973686
entropy T*S EENTRO = 0.02540530
eigenvalues EBANDS = -755.00676092
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.24008940 eV
energy without entropy = -175.26549470 energy(sigma->0) = -175.24855783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1608916E+00 (-0.7310731E-02)
number of electron 135.9999977 magnetization 0.2028160
augmentation part -6.9113968 magnetization 0.1893579
Broyden mixing:
rms(total) = 0.19953E+00 rms(broyden)= 0.19953E+00
rms(prec ) = 0.21415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
8.2273 3.3384 3.3384 2.0312 1.6144 1.6144 0.8678 0.8678 0.7576 0.7576
0.7101 0.7101 0.4910 0.4910 0.4413 0.4413 0.5849 0.5849 0.4903 0.4903
0.5098 0.2907 0.3325 0.1338 0.0392 0.0243 0.1706 0.0080 0.0773 0.0351
0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12512.57615106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.52833092
PAW double counting = 12836.95927313 -12279.12394392
entropy T*S EENTRO = 0.02542393
eigenvalues EBANDS = -754.86293954
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.07919779 eV
energy without entropy = -175.10462172 energy(sigma->0) = -175.08767243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2248057E+01 (-0.2815520E+00)
number of electron 135.9999976 magnetization 0.1940799
augmentation part -6.9066497 magnetization 0.1755349
Broyden mixing:
rms(total) = 0.34520E+00 rms(broyden)= 0.34505E+00
rms(prec ) = 0.36244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9584
8.2298 3.3597 3.3597 1.9562 1.6487 1.6487 0.8803 0.8803 0.7444 0.7444
0.7229 0.7229 0.4907 0.4907 0.4413 0.4413 0.5816 0.5816 0.5239 0.4895
0.4895 0.2907 0.1699 0.1699 0.1338 0.0392 0.2264 0.0243 0.0080 0.0351
0.0773 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12512.42101526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.52968816
PAW double counting = 12833.83471795 -12276.05534086
entropy T*S EENTRO = 0.02543290
eigenvalues EBANDS = -757.20883209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.32725492 eV
energy without entropy = -177.35268782 energy(sigma->0) = -177.33573255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.2027505E+03 (-0.1861472E+03)
number of electron 136.0000010 magnetization 0.1595236
augmentation part -6.9023765 magnetization 1.7466147
Broyden mixing:
rms(total) = 0.64137E+01 rms(broyden)= 0.62839E+01
rms(prec ) = 0.65711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
8.2284 3.3505 3.3505 1.9801 1.6419 1.6419 0.8807 0.8807 0.7474 0.7474
0.7188 0.7188 0.4908 0.4908 0.4413 0.4413 0.5799 0.5799 0.5216 0.4896
0.4896 0.2907 0.1636 0.1636 0.1338 0.2176 0.0392 0.0243 0.0773 0.0006
0.0080 0.0351 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12512.31763676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.53627247
PAW double counting = 12834.05033610 -12276.34495413
entropy T*S EENTRO = -0.03028027
eigenvalues EBANDS = -959.92646003
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07779696 eV
energy without entropy = -380.04751669 energy(sigma->0) = -380.06770354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.3297047E+05 (-0.1083843E+05)
number of electron 136.0000008 magnetization 0.1624662
augmentation part -6.9597648 magnetization 2.7376150
Broyden mixing:
rms(total) = 0.85396E+01 rms(broyden)= 0.84842E+01
rms(prec ) = 0.87058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
8.2269 3.3292 3.3292 2.0411 1.6362 1.6362 0.8885 0.8885 0.7480 0.7480
0.7108 0.7108 0.4907 0.4907 0.4413 0.4413 0.6008 0.6008 0.5197 0.4897
0.4897 0.2907 0.1686 0.1686 0.1338 0.2216 0.0392 0.0773 0.0243 0.0663
0.0351 0.0080 0.0019 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12512.30948239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.91445317
PAW double counting = 12835.49108348 -12278.66138155
entropy T*S EENTRO = -0.02144118
eigenvalues EBANDS = -33933.15958631
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33350.54779052 eV
energy without entropy = -33350.52634935 energy(sigma->0) = -33350.54064346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3318913E+05 (-0.1011155E+04)
number of electron 135.9999980 magnetization 0.0508333
augmentation part -6.9275161 magnetization 0.0537660
Broyden mixing:
rms(total) = 0.15741E+01 rms(broyden)= 0.43137E+00
rms(prec ) = 0.46021E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8773
8.2243 3.3295 3.3295 2.0478 1.6312 1.6312 0.8914 0.8914 0.7457 0.7457
0.7124 0.7124 0.4907 0.4907 0.4413 0.4413 0.5994 0.5994 0.4898 0.4898
0.5184 0.2907 0.1622 0.1622 0.1338 0.2197 0.0392 0.0308 0.0243 0.0773
0.0663 0.0351 0.0080 0.0024 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12512.47422338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.97212342
PAW double counting = 12833.33704243 -12275.39206432
entropy T*S EENTRO = 0.02567051
eigenvalues EBANDS = -747.97162406
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.41985165 eV
energy without entropy = -161.44552216 energy(sigma->0) = -161.42840848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9746239E+01 (-0.7307146E+00)
number of electron 135.9999979 magnetization 0.1545552
augmentation part -6.9233128 magnetization 0.1513057
Broyden mixing:
rms(total) = 0.40891E+00 rms(broyden)= 0.27419E+00
rms(prec ) = 0.28785E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
8.2185 3.3487 3.3487 2.0861 1.6404 1.6404 0.8919 0.8919 0.7497 0.7497
0.7101 0.7101 0.4901 0.4901 0.4413 0.4413 0.6118 0.6118 0.5282 0.4895
0.4895 0.2907 0.2022 0.2022 0.2056 0.2056 0.1338 0.2167 0.0392 0.0243
0.0773 0.0663 0.0351 0.0080 0.0030 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12503.09215633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.86914577
PAW double counting = 12802.38845070 -12244.67074396
entropy T*S EENTRO = 0.02573069
eigenvalues EBANDS = -760.97569700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.16609108 eV
energy without entropy = -171.19182178 energy(sigma->0) = -171.17466798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1331241E+01 (-0.2891477E+00)
number of electron 135.9999979 magnetization 0.0739263
augmentation part -6.9178934 magnetization 0.0659656
Broyden mixing:
rms(total) = 0.22515E+00 rms(broyden)= 0.21659E+00
rms(prec ) = 0.22643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
8.2672 3.4835 3.4835 2.0364 1.8262 1.8262 1.1391 1.1391 0.7746 0.7746
0.7507 0.7337 0.4890 0.4890 0.6063 0.6063 0.4413 0.4413 0.5236 0.5236
0.4905 0.4905 0.4550 0.2907 0.3659 0.1942 0.1942 0.1338 0.1927 0.0392
0.0243 0.0773 0.0663 0.0351 0.0080 0.0030 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12503.16783458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57667262
PAW double counting = 12800.52255653 -12242.80370076
entropy T*S EENTRO = 0.02551615
eigenvalues EBANDS = -761.52466747
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.49733216 eV
energy without entropy = -172.52284831 energy(sigma->0) = -172.50583754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1090736E+02 (-0.6663213E+02)
number of electron 135.9999983 magnetization 0.0507932
augmentation part -7.0174472 magnetization 0.1716328
Broyden mixing:
rms(total) = 0.11310E+01 rms(broyden)= 0.11307E+01
rms(prec ) = 0.14042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8800
8.2622 3.4912 3.4912 2.0482 1.8249 1.8249 1.1368 1.1368 0.7763 0.7763
0.7594 0.7249 0.4890 0.4890 0.6063 0.6063 0.4413 0.4413 0.5193 0.5193
0.4905 0.4905 0.4540 0.2907 0.3714 0.1941 0.1941 0.1338 0.1924 0.0392
0.0243 0.0773 0.0663 0.0351 0.0087 0.0080 0.0007 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12503.20738917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61597092
PAW double counting = 12839.43227733 -12303.35761303
entropy T*S EENTRO = -0.03566888
eigenvalues EBANDS = -750.64780255
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.40469662 eV
energy without entropy = -183.36902775 energy(sigma->0) = -183.39280700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1381243E+02 (-0.2997308E+00)
number of electron 135.9999981 magnetization 0.0411140
augmentation part -6.9368664 magnetization 0.0179714
Broyden mixing:
rms(total) = 0.60497E+00 rms(broyden)= 0.60483E+00
rms(prec ) = 0.65016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
8.3380 3.5484 3.5484 2.3055 1.7274 1.7274 1.1328 1.1328 0.8016 0.8016
0.8141 0.4889 0.4889 0.6427 0.5994 0.5994 0.4413 0.4413 0.5213 0.5213
0.4942 0.4942 0.2907 0.3971 0.3971 0.1944 0.1944 0.1436 0.1338 0.1957
0.0392 0.0773 0.0243 0.0663 0.0351 0.0292 0.0080 0.0030 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12503.56613937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61713089
PAW double counting = 12838.25902242 -12285.09558330
entropy T*S EENTRO = 0.03002566
eigenvalues EBANDS = -753.62993566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.59227055 eV
energy without entropy = -169.62229621 energy(sigma->0) = -169.60227911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6735157E-01 (-0.1686549E+00)
number of electron 135.9999981 magnetization 0.0314882
augmentation part -6.9381788 magnetization 0.0591082
Broyden mixing:
rms(total) = 0.64669E+00 rms(broyden)= 0.64667E+00
rms(prec ) = 0.69833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
8.3660 3.5075 3.5075 2.3947 1.7006 1.7006 1.1538 1.1538 0.8011 0.8011
0.8008 0.4891 0.4891 0.6466 0.5973 0.5973 0.4413 0.4413 0.4954 0.4954
0.4930 0.4930 0.4134 0.4134 0.2907 0.1937 0.1937 0.1709 0.1338 0.1934
0.0392 0.0243 0.0773 0.0663 0.0379 0.0379 0.0351 0.0080 0.0030 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12503.42261606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62419434
PAW double counting = 12836.58988025 -12284.03063551
entropy T*S EENTRO = 0.02835797
eigenvalues EBANDS = -753.22788504
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.65962213 eV
energy without entropy = -169.68798009 energy(sigma->0) = -169.66907478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3191214E+01 (-0.2888315E+01)
number of electron 135.9999983 magnetization 0.0335173
augmentation part -6.9876654 magnetization 0.8282487
Broyden mixing:
rms(total) = 0.97547E+00 rms(broyden)= 0.97539E+00
rms(prec ) = 0.11368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8300
8.3495 3.5588 3.5588 2.4755 1.6706 1.6706 1.1626 1.1626 0.8057 0.8057
0.8069 0.4892 0.4892 0.4413 0.4413 0.6401 0.5944 0.5944 0.4942 0.4942
0.4927 0.4927 0.4222 0.4222 0.2907 0.1935 0.1935 0.1534 0.1338 0.1920
0.0392 0.0773 0.0663 0.0356 0.0356 0.0243 0.0351 0.0121 0.0080 0.0007
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12503.33474826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62667948
PAW double counting = 12836.29009710 -12289.16837323
entropy T*S EENTRO = -0.01325990
eigenvalues EBANDS = -751.02534292
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.85083609 eV
energy without entropy = -172.83757619 energy(sigma->0) = -172.84641612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.6318807E+04 (-0.5851937E+04)
number of electron 136.0000063 magnetization 0.0033833
augmentation part -6.7354096 magnetization 5.9578286
Broyden mixing:
rms(total) = 0.95758E+01 rms(broyden)= 0.93573E+01
rms(prec ) = 0.10125E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
8.3908 3.5294 3.5294 2.3062 1.6987 1.6987 1.1633 1.1633 0.8186 0.8186
0.8149 0.4895 0.4895 0.4413 0.4413 0.6346 0.5761 0.5761 0.5052 0.5052
0.4638 0.4638 0.4607 0.4607 0.2907 0.1930 0.1930 0.1455 0.1338 0.1898
0.0392 0.0773 0.0663 0.0343 0.0343 0.0243 0.0351 0.0119 0.0080 0.0007
0.0007 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12503.08549967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62132366
PAW double counting = 12851.84965983 -12272.37690922
entropy T*S EENTRO = 0.00118195
eigenvalues EBANDS = -7102.45197912
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6491.65739931 eV
energy without entropy = -6491.65858125 energy(sigma->0) = -6491.65779329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6329006E+04 (-0.9951923E+03)
number of electron 135.9999978 magnetization -0.2445881
augmentation part -6.7929301 magnetization 1.3971101
Broyden mixing:
rms(total) = 0.17767E+01 rms(broyden)= 0.67590E+00
rms(prec ) = 0.69700E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
8.3920 3.5265 3.5265 2.4048 1.6788 1.6788 1.1570 1.1570 0.8140 0.8140
0.8178 0.4895 0.4895 0.6376 0.4413 0.4413 0.5705 0.5705 0.5101 0.5101
0.4617 0.4617 0.4637 0.4637 0.2907 0.1930 0.1930 0.1431 0.1338 0.1896
0.0392 0.0773 0.0663 0.0337 0.0337 0.0243 0.0351 0.0115 0.0080 0.0011
0.0030 0.0017 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12504.21096144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.18616909
PAW double counting = 12848.85618339 -12291.73220880
entropy T*S EENTRO = -0.02452032
eigenvalues EBANDS = -755.38140761
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.65161328 eV
energy without entropy = -162.62709296 energy(sigma->0) = -162.64343984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1004957E+02 (-0.5832133E+01)
number of electron 135.9999978 magnetization -0.1775354
augmentation part -6.9064134 magnetization -0.1737452
Broyden mixing:
rms(total) = 0.41522E+00 rms(broyden)= 0.25634E+00
rms(prec ) = 0.26833E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7747
8.3976 3.5516 3.5516 2.3261 1.6981 1.6981 1.1621 1.1621 0.8140 0.8140
0.8120 0.4895 0.4895 0.4413 0.4413 0.6405 0.5729 0.5729 0.5080 0.5080
0.4683 0.4683 0.4575 0.4575 0.2907 0.1929 0.1929 0.1712 0.1338 0.1895
0.0391 0.0391 0.0392 0.0773 0.0663 0.0523 0.0243 0.0351 0.0191 0.0080
0.0042 0.0042 0.0030 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12505.60226019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.01142632
PAW double counting = 13178.24660095 -12620.49051976
entropy T*S EENTRO = 0.02791348
eigenvalues EBANDS = -759.89896004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.70118128 eV
energy without entropy = -172.72909476 energy(sigma->0) = -172.71048578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.3619693E+01 (-0.3777383E+01)
number of electron 135.9999981 magnetization 0.0618663
augmentation part -6.9283615 magnetization 0.0574934
Broyden mixing:
rms(total) = 0.51909E+00 rms(broyden)= 0.51609E+00
rms(prec ) = 0.54702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
4.4278 2.7374 2.7374 2.1841 1.3314 1.3314 0.8959 0.8959 0.6740 0.6740
0.5114 0.5114 0.4444 0.4444 0.6463 0.5249 0.5249 0.5699 0.5699 0.4844
0.4004 0.4004 0.4193 0.2107 0.2107 0.1288 0.1062 0.1062 0.0700 0.0700
0.0580 0.0580 0.0343 0.0216 0.0107 0.0107 0.0059 0.0059 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12500.07341371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55609256
PAW double counting = 13181.98729436 -12627.25348642
entropy T*S EENTRO = 0.02505694
eigenvalues EBANDS = -758.23831709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.08148789 eV
energy without entropy = -169.10654483 energy(sigma->0) = -169.08984020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.6208646E+03 (-0.5739970E+03)
number of electron 136.0000039 magnetization 0.0299577
augmentation part -6.8777533 magnetization 2.3696286
Broyden mixing:
rms(total) = 0.83661E+01 rms(broyden)= 0.81885E+01
rms(prec ) = 0.89518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
4.4431 2.7281 2.7281 2.1816 1.3292 1.3292 0.8945 0.8945 0.6795 0.6795
0.5147 0.5147 0.4441 0.4441 0.6536 0.5272 0.5272 0.5629 0.5629 0.4891
0.3977 0.3977 0.4154 0.2110 0.2110 0.0898 0.1291 0.1063 0.1063 0.0540
0.0580 0.0580 0.0342 0.0216 0.0102 0.0102 0.0067 0.0067 0.0027 0.0008
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12496.06722028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57722735
PAW double counting = 13246.09448069 -12681.39804727
entropy T*S EENTRO = -0.03016478
eigenvalues EBANDS = -1392.99541234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -789.94612073 eV
energy without entropy = -789.91595595 energy(sigma->0) = -789.93606580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.6246831E+03 (-0.7787252E+03)
number of electron 135.9999979 magnetization 0.0082308
augmentation part -6.8645940 magnetization 0.0078975
Broyden mixing:
rms(total) = 0.14393E+01 rms(broyden)= 0.36198E+00
rms(prec ) = 0.37999E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6078
4.4452 2.7285 2.7285 2.1970 1.3236 1.3236 0.8896 0.8896 0.2166 0.2166
0.6847 0.6847 0.4896 0.4896 0.4446 0.4446 0.6507 0.5179 0.5179 0.5649
0.5649 0.4884 0.4047 0.4047 0.4130 0.0956 0.0956 0.1215 0.1215 0.1131
0.0589 0.0495 0.0495 0.0368 0.0148 0.0148 0.0081 0.0081 0.0084 0.0084
0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12497.64968349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.22694278
PAW double counting = 13240.36183358 -12683.32380980
entropy T*S EENTRO = 0.02668521
eigenvalues EBANDS = -763.47854640
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.26299307 eV
energy without entropy = -165.28967829 energy(sigma->0) = -165.27188815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.7729122E+01 (-0.3580279E+01)
number of electron 135.9999978 magnetization -0.0802284
augmentation part -6.9258320 magnetization -0.0916808
Broyden mixing:
rms(total) = 0.41356E+00 rms(broyden)= 0.30604E+00
rms(prec ) = 0.31430E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
4.4593 2.7931 2.7931 2.2136 1.3026 1.3026 0.8844 0.8844 0.5523 0.5523
0.2245 0.2245 0.7505 0.4455 0.4455 0.5202 0.5202 0.5638 0.5638 0.6259
0.6259 0.5382 0.4885 0.4885 0.3872 0.2955 0.2955 0.2364 0.0808 0.0808
0.0994 0.0994 0.0582 0.0582 0.0353 0.0164 0.0164 0.0113 0.0113 0.0061
0.0061 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12491.59512302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.23227377
PAW double counting = 13332.90655626 -12774.88915364
entropy T*S EENTRO = 0.02473171
eigenvalues EBANDS = -774.23432328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.99211514 eV
energy without entropy = -173.01684685 energy(sigma->0) = -173.00035904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2956810E-01 (-0.2035513E+00)
number of electron 135.9999978 magnetization -0.1621816
augmentation part -6.9257686 magnetization -0.1665414
Broyden mixing:
rms(total) = 0.25894E+00 rms(broyden)= 0.25272E+00
rms(prec ) = 0.26155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
4.5208 2.7976 2.7976 2.2147 1.3245 1.3245 1.2717 0.7767 0.7767 0.6923
0.6923 0.6211 0.6211 0.2275 0.2275 0.4456 0.4456 0.5541 0.5541 0.6063
0.5523 0.5523 0.5296 0.5296 0.4579 0.3756 0.3756 0.2316 0.2316 0.0812
0.0812 0.0982 0.0982 0.0577 0.0577 0.0356 0.0165 0.0165 0.0113 0.0113
0.0061 0.0061 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12491.33079674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62329183
PAW double counting = 13312.13385725 -12753.85588102
entropy T*S EENTRO = 0.02423803
eigenvalues EBANDS = -774.39727952
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.02168323 eV
energy without entropy = -173.04592126 energy(sigma->0) = -173.02976258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.6059549E+00 (-0.4995997E-01)
number of electron 135.9999979 magnetization -0.0058744
augmentation part -6.9304187 magnetization -0.0054945
Broyden mixing:
rms(total) = 0.24660E+00 rms(broyden)= 0.24643E+00
rms(prec ) = 0.25417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6062
3.5432 3.5432 2.1574 1.5150 1.5150 0.8119 0.8119 0.8723 0.8723 0.7925
0.5429 0.5429 0.5916 0.5916 0.6619 0.5696 0.5696 0.4632 0.4632 0.4867
0.3398 0.3398 0.2612 0.2612 0.2966 0.1781 0.1781 0.0755 0.1097 0.1097
0.0490 0.0477 0.0477 0.0134 0.0084 0.0084 0.0045 0.0014 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12490.79383864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66957327
PAW double counting = 13248.95261630 -12690.91680393
entropy T*S EENTRO = 0.02402241
eigenvalues EBANDS = -774.03962179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.41572833 eV
energy without entropy = -172.43975073 energy(sigma->0) = -172.42373580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1432196E+01 (-0.7110785E-01)
number of electron 135.9999978 magnetization 0.1251776
augmentation part -6.9319658 magnetization 0.1339505
Broyden mixing:
rms(total) = 0.25311E+00 rms(broyden)= 0.25307E+00
rms(prec ) = 0.26241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
3.5605 3.5605 2.1642 1.5115 1.5115 0.8129 0.8129 0.9249 0.8746 0.8746
0.4721 0.4721 0.5627 0.5627 0.6389 0.6389 0.5827 0.5827 0.4311 0.4311
0.4586 0.4586 0.4755 0.2657 0.2657 0.3011 0.1863 0.1863 0.0959 0.1043
0.1008 0.0472 0.0454 0.0426 0.0139 0.0139 0.0117 0.0033 0.0031 0.0002
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12484.27027185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71808079
PAW double counting = 13157.27811493 -12599.15636023
entropy T*S EENTRO = 0.02332407
eigenvalues EBANDS = -782.03212140
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84792468 eV
energy without entropy = -173.87124875 energy(sigma->0) = -173.85569937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1843831E+00 (-0.2346627E-01)
number of electron 135.9999978 magnetization 0.2505172
augmentation part -6.9327628 magnetization 0.2575396
Broyden mixing:
rms(total) = 0.26256E+00 rms(broyden)= 0.26254E+00
rms(prec ) = 0.27142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
3.5676 3.5676 2.2849 1.7292 1.7292 1.2441 0.8164 0.8164 0.8995 0.8995
0.5752 0.5752 0.5711 0.5711 0.6289 0.6289 0.6482 0.5879 0.5879 0.3876
0.3876 0.4610 0.4610 0.4461 0.2948 0.2948 0.2793 0.1609 0.1609 0.0874
0.1185 0.0923 0.0419 0.0494 0.0354 0.0137 0.0121 0.0121 0.0028 0.0027
0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12483.30007753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71518408
PAW double counting = 13118.39067142 -12560.07295018
entropy T*S EENTRO = 0.02314722
eigenvalues EBANDS = -783.38538525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03230780 eV
energy without entropy = -174.05545502 energy(sigma->0) = -174.04002354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.6875865E+04 (-0.6317421E+04)
number of electron 136.0000225 magnetization 0.2368000
augmentation part -6.7069551 magnetization 2.6167232
Broyden mixing:
rms(total) = 0.10110E+02 rms(broyden)= 0.99150E+01
rms(prec ) = 0.10669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
3.5150 3.5150 2.3921 1.7312 1.7312 1.2471 0.8461 0.8461 0.8904 0.8904
0.5710 0.5710 0.5765 0.5765 0.6257 0.6257 0.6461 0.5868 0.5868 0.3919
0.3919 0.4621 0.4621 0.4500 0.2785 0.2785 0.2681 0.1565 0.1565 0.1083
0.1191 0.0967 0.0505 0.0291 0.0281 0.0281 0.0107 0.0080 0.0080 0.0028
0.0009 0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12481.64243073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72150160
PAW double counting = 13069.20287483 -12488.61699192
entropy T*S EENTRO = -0.01814815
eigenvalues EBANDS = -7683.12812271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7049.89684970 eV
energy without entropy = -7049.87870155 energy(sigma->0) = -7049.89080032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6891821E+04 (-0.1013372E+04)
number of electron 135.9999955 magnetization 0.2502955
augmentation part -6.7841065 magnetization 0.8359616
Broyden mixing:
rms(total) = 0.17068E+01 rms(broyden)= 0.64875E+00
rms(prec ) = 0.66612E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6110
3.5826 3.4920 2.3890 1.7573 1.7573 1.2475 0.8127 0.8127 0.8940 0.8940
0.3892 0.3892 0.5710 0.5710 0.5700 0.5700 0.6318 0.6318 0.6447 0.5803
0.5803 0.4576 0.4576 0.4492 0.3218 0.3218 0.2602 0.1037 0.1350 0.1350
0.1449 0.0676 0.0996 0.0492 0.0280 0.0232 0.0232 0.0105 0.0105 0.0103
0.0027 0.0035 0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12482.68171261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.48548490
PAW double counting = 13067.50694730 -12509.28579863
entropy T*S EENTRO = -0.00490147
eigenvalues EBANDS = -773.15200722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.07548693 eV
energy without entropy = -158.07058546 energy(sigma->0) = -158.07385310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.9470059E+01 (-0.2290330E+02)
number of electron 136.0000007 magnetization 0.2826109
augmentation part -6.9751652 magnetization -0.2918724
Broyden mixing:
rms(total) = 0.78348E+00 rms(broyden)= 0.71891E+00
rms(prec ) = 0.86529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5284
3.5182 2.0873 1.5864 1.5864 1.3316 0.8458 0.8458 0.8622 0.8622 0.4687
0.4687 0.6751 0.6751 0.6379 0.6379 0.6435 0.5382 0.4882 0.4882 0.3159
0.3159 0.2580 0.2024 0.2024 0.0865 0.0865 0.1036 0.1036 0.0410 0.0410
0.0401 0.0269 0.0269 0.0155 0.0155 0.0022 0.0025 0.0025 0.0000 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12477.25733548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.19621423
PAW double counting = 13304.83209195 -12745.50598975
entropy T*S EENTRO = -0.01629069
eigenvalues EBANDS = -784.42927796
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.54554557 eV
energy without entropy = -167.52925488 energy(sigma->0) = -167.54011534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.8470494E+01 (-0.7859387E+00)
number of electron 135.9999978 magnetization 0.1976368
augmentation part -6.9304260 magnetization 0.1913743
Broyden mixing:
rms(total) = 0.54957E+00 rms(broyden)= 0.54292E+00
rms(prec ) = 0.55827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
3.5295 2.0912 1.6749 1.6749 1.1454 0.8925 0.8925 0.8238 0.8238 0.7411
0.7411 0.4093 0.4093 0.4633 0.4633 0.6383 0.6383 0.6385 0.5383 0.4907
0.4907 0.1486 0.2321 0.2321 0.2700 0.2700 0.2259 0.0638 0.0964 0.0565
0.0565 0.0500 0.0381 0.0228 0.0118 0.0118 0.0040 0.0040 0.0021 0.0002
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12474.85968600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.67490946
PAW double counting = 13426.59503761 -12868.10568317
entropy T*S EENTRO = 0.02359984
eigenvalues EBANDS = -794.02186895
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.01603953 eV
energy without entropy = -176.03963937 energy(sigma->0) = -176.02390614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.2016271E+01 (-0.1455762E+01)
number of electron 135.9999978 magnetization 0.2075227
augmentation part -6.9331940 magnetization 0.2077191
Broyden mixing:
rms(total) = 0.32613E+00 rms(broyden)= 0.32589E+00
rms(prec ) = 0.33466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
3.5101 2.1313 2.1313 1.4499 1.1351 1.1351 0.9366 0.7977 0.7977 0.6370
0.6370 0.7124 0.7124 0.6580 0.6580 0.6556 0.5423 0.4967 0.4967 0.4246
0.4246 0.3843 0.3843 0.2349 0.2349 0.2184 0.2184 0.1094 0.1094 0.1027
0.0423 0.0423 0.0515 0.0359 0.0229 0.0127 0.0127 0.0037 0.0037 0.0022
0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12475.10902696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77417339
PAW double counting = 13333.39321506 -12774.89997829
entropy T*S EENTRO = 0.02345478
eigenvalues EBANDS = -791.66073041
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99976862 eV
energy without entropy = -174.02322340 energy(sigma->0) = -174.00758688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.7762483E+00 (-0.1359076E+00)
number of electron 135.9999979 magnetization 0.2163954
augmentation part -6.9361721 magnetization 0.2213002
Broyden mixing:
rms(total) = 0.26627E+00 rms(broyden)= 0.26619E+00
rms(prec ) = 0.27458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5663
3.3653 2.4081 2.0675 1.3886 1.3886 0.8637 0.8637 0.9363 0.9363 0.8271
0.8271 0.6141 0.6141 0.6821 0.6821 0.6536 0.5965 0.5965 0.5345 0.4037
0.4037 0.4298 0.4298 0.4174 0.2175 0.2175 0.2383 0.2383 0.0769 0.0769
0.0999 0.0547 0.0547 0.0487 0.0371 0.0228 0.0132 0.0132 0.0021 0.0033
0.0033 0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12474.96695955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77664038
PAW double counting = 13333.74659254 -12775.30539424
entropy T*S EENTRO = 0.02330892
eigenvalues EBANDS = -790.97189817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.22352028 eV
energy without entropy = -173.24682920 energy(sigma->0) = -173.23128992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.8252737E-01 (-0.3917057E-02)
number of electron 135.9999979 magnetization 0.2263970
augmentation part -6.9370952 magnetization 0.2315453
Broyden mixing:
rms(total) = 0.26947E+00 rms(broyden)= 0.26946E+00
rms(prec ) = 0.27793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
3.4271 2.4619 2.4619 1.4682 1.4682 0.9998 0.9998 0.8701 0.8701 0.9093
0.7207 0.7207 0.7725 0.6153 0.6153 0.6603 0.5968 0.5968 0.5690 0.4479
0.4479 0.4175 0.4175 0.4308 0.3640 0.2441 0.2441 0.2208 0.2208 0.0922
0.0922 0.1027 0.0555 0.0483 0.0379 0.0181 0.0182 0.0135 0.0135 0.0063
0.0063 0.0016 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12474.76975428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77567864
PAW double counting = 13329.89373736 -12771.48533577
entropy T*S EENTRO = 0.02325062
eigenvalues EBANDS = -791.05468280
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.14099291 eV
energy without entropy = -173.16424353 energy(sigma->0) = -173.14874312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1315756E+00 (-0.1113450E-01)
number of electron 135.9999979 magnetization 0.1860700
augmentation part -6.9376440 magnetization 0.1910710
Broyden mixing:
rms(total) = 0.28458E+00 rms(broyden)= 0.28458E+00
rms(prec ) = 0.29291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5222
2.3048 2.1775 2.1775 1.0815 1.0815 1.1607 1.1607 0.9165 0.9165 0.6957
0.6957 0.5675 0.5675 0.6212 0.6212 0.4020 0.4020 0.4990 0.4990 0.4840
0.4840 0.3014 0.3014 0.1134 0.1134 0.1154 0.0824 0.0824 0.0600 0.0600
0.0413 0.0413 0.0232 0.0118 0.0118 0.0037 0.0036 0.0036 0.0002 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12474.46940318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77711399
PAW double counting = 13319.20991829 -12760.94127226
entropy T*S EENTRO = 0.02318295
eigenvalues EBANDS = -791.08219975
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.00941734 eV
energy without entropy = -173.03260029 energy(sigma->0) = -173.01714499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2041838E+02 (-0.1426624E+03)
number of electron 135.9999984 magnetization 0.2081812
augmentation part -7.0441801 magnetization 0.2025059
Broyden mixing:
rms(total) = 0.11488E+01 rms(broyden)= 0.11485E+01
rms(prec ) = 0.14620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5203
2.3897 2.1986 2.1986 1.0949 1.0949 1.1674 1.1674 0.8756 0.8756 0.7003
0.7003 0.6032 0.6032 0.6250 0.6165 0.5486 0.5486 0.4804 0.4804 0.3929
0.3929 0.3065 0.2498 0.1970 0.1970 0.1388 0.1388 0.0867 0.0365 0.0365
0.0583 0.0400 0.0400 0.0171 0.0115 0.0115 0.0039 0.0038 0.0038 0.0001
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12473.37722583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77909091
PAW double counting = 13260.78404343 -12731.74194890
entropy T*S EENTRO = -0.02907416
eigenvalues EBANDS = -783.31197493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.42780071 eV
energy without entropy = -193.39872656 energy(sigma->0) = -193.41810933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1954676E+02 (-0.5314980E+00)
number of electron 135.9999978 magnetization 0.2167737
augmentation part -6.9330676 magnetization 0.2278407
Broyden mixing:
rms(total) = 0.44082E+00 rms(broyden)= 0.43995E+00
rms(prec ) = 0.46759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
2.5258 2.5258 1.9603 1.1021 1.1021 1.1680 1.1680 0.8120 0.8120 0.8768
0.8768 0.6325 0.6325 0.5758 0.5758 0.6321 0.5968 0.4886 0.4886 0.3899
0.3899 0.3018 0.2287 0.2287 0.2011 0.2011 0.2161 0.0866 0.0866 0.0439
0.0209 0.0209 0.0285 0.0285 0.0150 0.0088 0.0088 0.0045 0.0090 0.0090
0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12473.21955136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.76351759
PAW double counting = 13249.35738961 -12690.26644984
entropy T*S EENTRO = 0.02283525
eigenvalues EBANDS = -794.03921271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.88103605 eV
energy without entropy = -173.90387129 energy(sigma->0) = -173.88864779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1447715E+01 (-0.2045676E+01)
number of electron 135.9999980 magnetization 0.2438045
augmentation part -6.9392486 magnetization 0.2598206
Broyden mixing:
rms(total) = 0.28045E+00 rms(broyden)= 0.28015E+00
rms(prec ) = 0.29373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5349
2.6147 2.6147 1.9058 1.3321 1.3321 1.1113 1.1113 0.8932 0.8932 0.8271
0.8271 0.5895 0.5895 0.6203 0.6203 0.5975 0.4633 0.4633 0.4049 0.4049
0.4892 0.4509 0.3266 0.3266 0.2937 0.1324 0.1324 0.1489 0.1489 0.0810
0.0301 0.0301 0.0620 0.0369 0.0369 0.0239 0.0110 0.0110 0.0028 0.0040
0.0040 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12472.11300481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77327837
PAW double counting = 13170.18071063 -12611.83244312
entropy T*S EENTRO = 0.02272209
eigenvalues EBANDS = -792.94549778
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.43332076 eV
energy without entropy = -172.45604285 energy(sigma->0) = -172.44089479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1881578E+01 (-0.2263486E+00)
number of electron 135.9999979 magnetization 0.2179242
augmentation part -6.9383597 magnetization 0.2318633
Broyden mixing:
rms(total) = 0.29231E+00 rms(broyden)= 0.29226E+00
rms(prec ) = 0.30246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
2.6060 2.6060 1.9481 1.2890 1.2890 1.2881 1.2881 0.8446 0.8446 0.8285
0.8285 0.6154 0.6154 0.5073 0.5073 0.6224 0.5836 0.5469 0.5469 0.4652
0.4652 0.3679 0.3679 0.2245 0.2245 0.3744 0.3744 0.3754 0.1607 0.1077
0.1077 0.0301 0.0301 0.0404 0.0305 0.0305 0.0230 0.0108 0.0108 0.0031
0.0041 0.0041 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12471.37071795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78066207
PAW double counting = 13142.85401662 -12585.91821074
entropy T*S EENTRO = 0.02268135
eigenvalues EBANDS = -794.14947677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.31489897 eV
energy without entropy = -174.33758032 energy(sigma->0) = -174.32245942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2590318E+01 (-0.1714758E+01)
number of electron 135.9999981 magnetization 0.1734836
augmentation part -6.9467264 magnetization 0.1864248
Broyden mixing:
rms(total) = 0.51480E+00 rms(broyden)= 0.51468E+00
rms(prec ) = 0.54800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5053
1.9622 1.8944 1.8944 1.0520 1.0520 1.1449 1.1449 1.0929 1.0238 0.6659
0.6659 0.6580 0.6580 0.6007 0.5608 0.3688 0.3688 0.4454 0.4454 0.4386
0.4386 0.4411 0.2964 0.2964 0.2135 0.0693 0.0693 0.0568 0.0717 0.0327
0.0174 0.0174 0.0138 0.0138 0.0156 0.0040 0.0026 0.0026 0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12471.27019436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78738365
PAW double counting = 13101.85475202 -12546.84229735
entropy T*S EENTRO = 0.02281926
eigenvalues EBANDS = -789.72974798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.72458147 eV
energy without entropy = -171.74740072 energy(sigma->0) = -171.73218788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4687561E+01 (-0.3928139E+01)
number of electron 135.9999977 magnetization 0.1922034
augmentation part -6.9306294 magnetization 0.2062255
Broyden mixing:
rms(total) = 0.38391E+00 rms(broyden)= 0.38323E+00
rms(prec ) = 0.40323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5161
2.1141 2.1141 1.9413 1.3867 1.0177 1.0177 1.0746 1.0746 0.9867 0.6806
0.6806 0.6511 0.6511 0.6206 0.5612 0.5500 0.4670 0.4670 0.4716 0.4199
0.4199 0.3259 0.3259 0.2919 0.2697 0.1810 0.0904 0.0904 0.0562 0.0375
0.0317 0.0185 0.0185 0.0157 0.0157 0.0122 0.0069 0.0015 0.0015 0.0007
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12475.92287776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.75995965
PAW double counting = 13206.61521616 -12647.24260505
entropy T*S EENTRO = 0.02305893
eigenvalues EBANDS = -794.15244537
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.41214214 eV
energy without entropy = -176.43520107 energy(sigma->0) = -176.41982845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2416723E+01 (-0.8521292E+00)
number of electron 135.9999979 magnetization 0.1954614
augmentation part -6.9344975 magnetization 0.2084860
Broyden mixing:
rms(total) = 0.24654E+00 rms(broyden)= 0.24643E+00
rms(prec ) = 0.25441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5292
2.1536 2.1536 1.8864 1.4873 1.0707 1.0707 1.1269 1.1269 0.9633 0.7199
0.7199 0.7480 0.6864 0.6864 0.5950 0.5950 0.4603 0.4603 0.4317 0.4317
0.4126 0.4126 0.3411 0.3411 0.2915 0.2915 0.1890 0.0828 0.0828 0.0380
0.0540 0.0316 0.0145 0.0145 0.0081 0.0153 0.0153 0.0125 0.0017 0.0017
0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9011.93968290
-Hartree energ DENC = -12476.65687962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74657068
PAW double counting = 13156.06815206 -12598.05712241
entropy T*S EENTRO = 0.02291145
eigenvalues EBANDS = -789.65338010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99541869 eV
energy without entropy = -174.01833014 energy(sigma->0) = -174.00305584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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