vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 23:18:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.913 0.536 0.065- 19 2.31 14 2.41 3 2.42
2 0.845 0.309 0.386- 20 2.30 13 2.32 4 2.34 24 2.49
3 0.117 0.459 0.161- 8 2.34 17 2.37 7 2.39 1 2.42
4 0.131 0.312 0.313- 2 2.34 7 2.35 8 2.37 18 2.45
5 0.803 0.333 0.013- 14 2.37 7 2.37 10 2.38 23 2.38
6 0.934 0.458 0.507- 8 2.35 9 2.37 24 2.40 13 2.41
7 0.084 0.342 0.105- 21 2.35 4 2.35 5 2.37 3 2.39
8 0.157 0.429 0.368- 3 2.34 6 2.35 22 2.35 4 2.37
9 0.943 0.575 0.560- 27 2.32 6 2.37 11 2.41
10 0.763 0.255 0.847- 28 2.37 5 2.38 12 2.39 31 2.47
11 0.150 0.547 0.721- 25 2.28 16 2.35 9 2.41
12 0.001 0.227 0.714- 26 2.37 10 2.39 15 2.52
13 0.905 0.344 0.586- 31 2.29 2 2.32 15 2.38 6 2.41
14 0.848 0.443 0.929- 16 2.35 5 2.37 1 2.41 32 2.42
15 0.163 0.338 0.708- 29 2.34 16 2.37 13 2.38 26 2.48 12 2.52
16 0.109 0.441 0.815- 30 2.29 14 2.35 11 2.35 15 2.37
17 0.419 0.455 0.114- 30 2.30 19 2.30 3 2.37 23 2.46
18 0.328 0.238 0.430- 20 2.33 29 2.41 4 2.45
19 0.696 0.483 0.177- 17 2.30 1 2.31 24 2.36
20 0.562 0.289 0.327- 2 2.30 18 2.33 23 2.36
21 0.324 0.315 0.980- 26 2.34 7 2.35 23 2.37 30 2.38
22 0.431 0.436 0.464- 25 2.31 29 2.35 8 2.35 24 2.38
23 0.540 0.339 0.130- 20 2.36 21 2.37 5 2.38 17 2.46
24 0.708 0.424 0.366- 19 2.36 22 2.38 6 2.40 2 2.49
25 0.393 0.520 0.610- 33 1.71 11 2.28 22 2.31 27 2.56
26 0.269 0.237 0.821- 21 2.34 12 2.37 28 2.41 15 2.48
27 0.694 0.561 0.680- 34 1.68 33 1.75 9 2.32 25 2.56 32 2.57
28 0.539 0.217 0.713- 10 2.37 26 2.41 31 2.52
29 0.394 0.331 0.567- 15 2.34 22 2.35 31 2.40 18 2.41
30 0.374 0.427 0.910- 16 2.29 17 2.30 32 2.33 21 2.38
31 0.649 0.337 0.695- 13 2.29 32 2.37 29 2.40 10 2.47 28 2.52
32 0.612 0.447 0.780- 30 2.33 31 2.37 14 2.42 27 2.57
33 0.524 0.589 0.583- 25 1.71 27 1.75
34 0.677 0.608 0.809- 36 0.95 27 1.68
35 0.447 0.613 0.722-
36 0.746 0.600 0.881- 34 0.95
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)
0.913450270 0.536059900 0.064827520
0.844539580 0.309413070 0.385931150
0.117114270 0.458643390 0.160946210
0.131292930 0.312165930 0.312661670
0.803286110 0.332761990 0.012950420
0.934059830 0.457890630 0.506953890
0.083585720 0.341717250 0.104940290
0.156725510 0.428582640 0.367764180
0.943192210 0.574532580 0.560121440
0.762523710 0.255107430 0.847055440
0.149988150 0.547412000 0.720720560
0.000757010 0.226936440 0.713513160
0.905498430 0.344042660 0.586013840
0.847626710 0.442528530 0.928830970
0.162915160 0.338099690 0.707671160
0.108514290 0.440850040 0.815417410
0.418828910 0.454608460 0.113571990
0.328364590 0.238398440 0.429933010
0.696430880 0.482677720 0.177347590
0.561559730 0.288765810 0.326893890
0.324245580 0.314597160 0.980049810
0.431245240 0.435611010 0.463877470
0.540404280 0.339308220 0.130036240
0.707864330 0.423559730 0.366343590
0.392531750 0.519971530 0.609802380
0.268577840 0.236669510 0.821083780
0.693756160 0.561373990 0.679770640
0.538957170 0.217190340 0.712519500
0.394063080 0.331311400 0.566719570
0.374069690 0.427327440 0.909606320
0.649266910 0.337342520 0.694881660
0.611964170 0.447331010 0.780422530
0.524290310 0.588617240 0.582901060
0.676854240 0.608254320 0.809219190
0.446753910 0.613464320 0.721542450
0.745964860 0.600421650 0.880528410
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 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= 108
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 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 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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 37
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)
0.91345027 0.53605990 0.06482752
0.84453958 0.30941307 0.38593115
0.11711427 0.45864339 0.16094621
0.13129293 0.31216593 0.31266167
0.80328611 0.33276199 0.01295042
0.93405983 0.45789063 0.50695389
0.08358572 0.34171725 0.10494029
0.15672551 0.42858264 0.36776418
0.94319221 0.57453258 0.56012144
0.76252371 0.25510743 0.84705544
0.14998815 0.54741200 0.72072056
0.00075701 0.22693644 0.71351316
0.90549843 0.34404266 0.58601384
0.84762671 0.44252853 0.92883097
0.16291516 0.33809969 0.70767116
0.10851429 0.44085004 0.81541741
0.41882891 0.45460846 0.11357199
0.32836459 0.23839844 0.42993301
0.69643088 0.48267772 0.17734759
0.56155973 0.28876581 0.32689389
0.32424558 0.31459716 0.98004981
0.43124524 0.43561101 0.46387747
0.54040428 0.33930822 0.13003624
0.70786433 0.42355973 0.36634359
0.39253175 0.51997153 0.60980238
0.26857784 0.23666951 0.82108378
0.69375616 0.56137399 0.67977064
0.53895717 0.21719034 0.71251950
0.39406308 0.33131140 0.56671957
0.37406969 0.42732744 0.90960632
0.64926691 0.33734252 0.69488166
0.61196417 0.44733101 0.78042253
0.52429031 0.58861724 0.58290106
0.67685424 0.60825432 0.80921919
0.44675391 0.61346432 0.72154245
0.74596486 0.60042165 0.88052841
position of ions in cartesian coordinates (Angst):
6.99986076 10.54059942 0.70255269
6.47179126 6.08402014 4.18243621
0.89745836 9.01835084 1.74421592
1.00611085 6.13814990 3.38839581
6.15566179 6.54313229 0.14034707
7.15779388 9.00354925 5.49399111
0.64052573 6.71922046 1.13726521
1.20100326 8.42726331 3.98555604
7.22777622 11.29709157 6.07018168
5.84329544 5.01620291 9.17976004
1.14937419 10.76381690 7.81063610
0.00580104 4.46227391 7.73252763
6.93892502 6.76494523 6.35078435
6.49544824 8.70148274 10.06598272
1.24843516 6.64808801 7.66921636
0.83155586 8.66847842 8.83689048
3.20952782 8.93901161 1.23080918
2.51629069 4.68765237 4.65929581
5.33681948 9.49094028 1.92196194
4.30328837 5.67803100 3.54263408
2.48472630 6.18595542 10.62105460
3.30467540 8.56546285 5.02716075
4.14117204 6.67185146 1.40923654
5.42443515 8.32849733 3.97016073
3.00801005 10.22425219 6.60858694
2.05813885 4.65365624 8.89829841
5.31632283 11.03835290 7.36685117
4.13008269 4.27063537 7.72175908
3.01974479 6.51460919 6.14168733
2.86653344 8.40258219 9.85764019
4.97539726 6.63319971 7.53061322
4.68954263 8.79591438 8.45764187
4.01768907 11.57403965 6.31705034
5.18680173 11.96016552 8.76971876
3.42351989 12.06261027 7.81954313
5.71640332 11.80615095 9.54251532
--------------------------------------------------------------------------------------------------------
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 258500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3293. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 138322. 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 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1364
Maximum index for augmentation-charges 1478 (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 : 1728
total energy-change (2. order) : 0.6663722E+03 (-0.4129856E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13126.17074864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.57803010
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00495227
eigenvalues EBANDS = -205.28908835
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.37216159 eV
energy without entropy = 666.37711387 energy(sigma->0) = 666.37381235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.7499411E+03 (-0.7123396E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13126.17074864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.57803010
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00547358
eigenvalues EBANDS = -955.22964881
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.56892017 eV
energy without entropy = -83.56344659 energy(sigma->0) = -83.56709564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.8957859E+02 (-0.8735295E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13126.17074864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.57803010
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01383573
eigenvalues EBANDS = -1044.82755229
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.14751434 eV
energy without entropy = -173.16135008 energy(sigma->0) = -173.15212625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.3382086E+01 (-0.3355867E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13126.17074864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.57803010
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01686245
eigenvalues EBANDS = -1048.21266522
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.52960055 eV
energy without entropy = -176.54646301 energy(sigma->0) = -176.53522137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1551672E+00 (-0.1550710E+00)
number of electron 142.0000031 magnetization 31.1458703
augmentation part -6.1084658 magnetization 27.9266763
Broyden mixing:
rms(total) = 0.27719E+01 rms(broyden)= 0.27714E+01
rms(prec ) = 0.28861E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13126.17074864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.57803010
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01678268
eigenvalues EBANDS = -1048.36775263
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.68476773 eV
energy without entropy = -176.70155041 energy(sigma->0) = -176.69036196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.2936098E+02 (-0.7247014E+01)
number of electron 142.0000025 magnetization 26.2012234
augmentation part -6.3291183 magnetization 23.0745955
Broyden mixing:
rms(total) = 0.16905E+01 rms(broyden)= 0.16902E+01
rms(prec ) = 0.17594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13229.73108335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.00985117
PAW double counting = 6657.06198306 -6099.55771993
entropy T*S EENTRO = -0.02573923
eigenvalues EBANDS = -935.89997478
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.32379224 eV
energy without entropy = -147.29805301 energy(sigma->0) = -147.31521250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.8331540E+00 (-0.1864522E+01)
number of electron 142.0000026 magnetization 22.3127637
augmentation part -6.4348547 magnetization 18.6675621
Broyden mixing:
rms(total) = 0.11460E+01 rms(broyden)= 0.11458E+01
rms(prec ) = 0.11851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
1.2323 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13291.67769787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -209.87034551
PAW double counting = 10035.17444417 -9478.74388569
entropy T*S EENTRO = 0.00035077
eigenvalues EBANDS = -875.21209725
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.49063822 eV
energy without entropy = -146.49098899 energy(sigma->0) = -146.49075514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2798198E+01 (-0.9404716E+00)
number of electron 142.0000029 magnetization 17.3941492
augmentation part -6.3407677 magnetization 14.1718354
Broyden mixing:
rms(total) = 0.79619E+00 rms(broyden)= 0.79613E+00
rms(prec ) = 0.81109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
1.9698 0.9972 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13320.48037538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.32446933
PAW double counting = 11972.55482288 -11416.43807099
entropy T*S EENTRO = -0.00860443
eigenvalues EBANDS = -847.43073194
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.28883603 eV
energy without entropy = -149.28023160 energy(sigma->0) = -149.28596789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1874444E+03 (-0.1770141E+03)
number of electron 141.9999983 magnetization 17.3930729
augmentation part -6.3658458 magnetization 15.9460009
Broyden mixing:
rms(total) = 0.59018E+01 rms(broyden)= 0.56800E+01
rms(prec ) = 0.59119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
2.0067 1.0037 0.6210 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13353.94300761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.80617347
PAW double counting = 13715.50401708 -13159.68192599
entropy T*S EENTRO = 0.00060840
eigenvalues EBANDS = -1000.64531893
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.73320735 eV
energy without entropy = -336.73381576 energy(sigma->0) = -336.73341015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) : 0.1928386E+03 (-0.2376021E+03)
number of electron 142.0000023 magnetization 15.3862753
augmentation part -6.3317804 magnetization 13.3747766
Broyden mixing:
rms(total) = 0.15139E+01 rms(broyden)= 0.80185E+00
rms(prec ) = 0.84798E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
2.2969 1.0097 0.5245 0.4224 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13354.33046470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -204.51407858
PAW double counting = 13716.24382899 -13160.37792596
entropy T*S EENTRO = 0.01658176
eigenvalues EBANDS = -814.77111857
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.89458390 eV
energy without entropy = -143.91116565 energy(sigma->0) = -143.90011115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.9123560E+01 (-0.5450824E+00)
number of electron 142.0000029 magnetization 11.9514640
augmentation part -6.2517813 magnetization 9.3272680
Broyden mixing:
rms(total) = 0.58564E+00 rms(broyden)= 0.52679E+00
rms(prec ) = 0.53798E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
2.6161 0.9598 0.9598 0.5967 0.3634 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13364.14079128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.05986403
PAW double counting = 14244.29577461 -13688.58263427
entropy T*S EENTRO = -0.00521165
eigenvalues EBANDS = -807.36401023
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.01814368 eV
energy without entropy = -153.01293203 energy(sigma->0) = -153.01640646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.8603663E+01 (-0.2790491E+00)
number of electron 142.0000028 magnetization 7.2710456
augmentation part -6.2409066 magnetization 5.0460868
Broyden mixing:
rms(total) = 0.41389E+00 rms(broyden)= 0.41060E+00
rms(prec ) = 0.42514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
3.0416 1.5400 0.9855 0.6481 0.6481 0.3873 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13381.44394305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -215.99451652
PAW double counting = 14549.15800003 -13993.35560669
entropy T*S EENTRO = 0.01430528
eigenvalues EBANDS = -793.83863878
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.62180657 eV
energy without entropy = -161.63611184 energy(sigma->0) = -161.62657499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.8910118E+01 (-0.6345879E+00)
number of electron 142.0000027 magnetization 4.3896701
augmentation part -6.2627120 magnetization 2.6626848
Broyden mixing:
rms(total) = 0.26133E+00 rms(broyden)= 0.26107E+00
rms(prec ) = 0.27774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
4.4029 2.2297 0.8583 0.8583 0.6354 0.6354 0.3817 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13389.28250495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.45538485
PAW double counting = 14280.52235150 -13724.41448444
entropy T*S EENTRO = 0.01545638
eigenvalues EBANDS = -789.75595113
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.53192431 eV
energy without entropy = -170.54738070 energy(sigma->0) = -170.53707644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.5417840E+01 (-0.4096736E+00)
number of electron 142.0000025 magnetization 3.8336761
augmentation part -6.2864918 magnetization 3.2746980
Broyden mixing:
rms(total) = 0.26900E+00 rms(broyden)= 0.26881E+00
rms(prec ) = 0.28461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
4.4265 2.2659 0.7975 0.7425 0.7425 0.6197 0.3888 0.2689 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13385.79866495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.90405440
PAW double counting = 13931.01841083 -13374.81858869
entropy T*S EENTRO = -0.01634467
eigenvalues EBANDS = -795.26911605
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.94976476 eV
energy without entropy = -175.93342009 energy(sigma->0) = -175.94431654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.8102552E+00 (-0.5761655E-01)
number of electron 142.0000025 magnetization 2.4741573
augmentation part -6.2776790 magnetization 2.3305663
Broyden mixing:
rms(total) = 0.25659E+00 rms(broyden)= 0.25654E+00
rms(prec ) = 0.27062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
4.7231 2.3815 0.8210 0.8210 0.9201 0.9201 0.6120 0.6120 0.3812 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13381.88341503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.56124137
PAW double counting = 13798.05116034 -13241.76130445
entropy T*S EENTRO = 0.01078435
eigenvalues EBANDS = -799.45459701
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.76002000 eV
energy without entropy = -176.77080435 energy(sigma->0) = -176.76361478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1268545E+01 (-0.1031652E+00)
number of electron 142.0000025 magnetization 1.0172304
augmentation part -6.2680608 magnetization 1.0623909
Broyden mixing:
rms(total) = 0.16676E+00 rms(broyden)= 0.16675E+00
rms(prec ) = 0.17777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
6.2318 2.4899 1.1095 1.1095 1.0329 1.0329 0.3801 0.7004 0.5858 0.5858
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13373.46761450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.54598367
PAW double counting = 13524.64588033 -12968.27787353
entropy T*S EENTRO = 0.03798997
eigenvalues EBANDS = -808.25955708
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.02856531 eV
energy without entropy = -178.06655528 energy(sigma->0) = -178.04122864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.1033273E+01 (-0.8781682E-01)
number of electron 142.0000025 magnetization 0.9127456
augmentation part -6.2521727 magnetization 0.9444659
Broyden mixing:
rms(total) = 0.78021E-01 rms(broyden)= 0.77969E-01
rms(prec ) = 0.88652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
6.7151 2.4950 1.0267 1.0267 1.1731 1.1731 0.3805 0.7564 0.7564 0.5975
0.5975 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13364.17486257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.50406291
PAW double counting = 13398.77568090 -12842.38184740
entropy T*S EENTRO = 0.03223289
eigenvalues EBANDS = -817.64757251
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.06183844 eV
energy without entropy = -179.09407132 energy(sigma->0) = -179.07258273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.7042140E+00 (-0.8126147E+00)
number of electron 142.0000026 magnetization 0.8443444
augmentation part -6.2334028 magnetization 0.8471442
Broyden mixing:
rms(total) = 0.16711E+00 rms(broyden)= 0.16695E+00
rms(prec ) = 0.18619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
6.8237 2.3834 1.0591 1.0591 1.0426 1.0426 0.9364 0.9364 0.5730 0.5730
0.3801 0.2782 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13359.97946595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.91504239
PAW double counting = 13386.83599948 -12830.45337876
entropy T*S EENTRO = 0.03210139
eigenvalues EBANDS = -820.71643137
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.35762442 eV
energy without entropy = -178.38972582 energy(sigma->0) = -178.36832489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.1171476E+01 (-0.2008327E+00)
number of electron 142.0000026 magnetization 0.6158787
augmentation part -6.2420819 magnetization 0.6436037
Broyden mixing:
rms(total) = 0.69709E-01 rms(broyden)= 0.69491E-01
rms(prec ) = 0.78404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
7.1253 2.3686 1.8808 1.1605 1.1605 0.8902 0.8902 0.9391 0.6421 0.5919
0.5919 0.3800 0.2269 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13359.43804954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.98547859
PAW double counting = 13442.23751850 -12885.87910163
entropy T*S EENTRO = 0.03319923
eigenvalues EBANDS = -822.33578177
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.52910064 eV
energy without entropy = -179.56229986 energy(sigma->0) = -179.54016705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.1617911E+00 (-0.3281184E-01)
number of electron 142.0000025 magnetization 0.4248192
augmentation part -6.2495547 magnetization 0.4509881
Broyden mixing:
rms(total) = 0.54106E-01 rms(broyden)= 0.54074E-01
rms(prec ) = 0.60417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
7.2612 2.3448 2.3448 1.1616 1.1616 0.9412 0.9412 0.8744 0.6496 0.6075
0.6075 0.3802 0.5188 0.2441 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13353.50013613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.23170644
PAW double counting = 13426.51554513 -12870.17046650
entropy T*S EENTRO = 0.03271271
eigenvalues EBANDS = -828.17543367
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.69089174 eV
energy without entropy = -179.72360445 energy(sigma->0) = -179.70179597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.1093060E+00 (-0.2801255E-02)
number of electron 142.0000025 magnetization 0.2363463
augmentation part -6.2536965 magnetization 0.2647176
Broyden mixing:
rms(total) = 0.46926E-01 rms(broyden)= 0.46923E-01
rms(prec ) = 0.51163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
7.3858 2.6015 2.6015 1.1481 1.1481 0.9687 0.9687 0.9278 0.7699 0.7699
0.6481 0.5835 0.5835 0.3801 0.2387 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13348.84078964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.43649531
PAW double counting = 13427.97147457 -12871.63401448
entropy T*S EENTRO = 0.03258552
eigenvalues EBANDS = -832.73155153
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.80019770 eV
energy without entropy = -179.83278322 energy(sigma->0) = -179.81105954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.1301767E+00 (-0.1496487E-02)
number of electron 142.0000025 magnetization 0.1780568
augmentation part -6.2549620 magnetization 0.2096009
Broyden mixing:
rms(total) = 0.40548E-01 rms(broyden)= 0.40547E-01
rms(prec ) = 0.43435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
7.3764 2.8783 2.6942 1.6967 1.1444 1.1444 1.0142 0.8532 0.8532 0.7380
0.7380 0.3801 0.5884 0.5884 0.6117 0.2393 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13344.46357182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.65795107
PAW double counting = 13416.69694080 -12860.36266826
entropy T*S EENTRO = 0.03237015
eigenvalues EBANDS = -837.01408740
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.93037443 eV
energy without entropy = -179.96274458 energy(sigma->0) = -179.94116448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.1292845E+00 (-0.8700677E-03)
number of electron 142.0000025 magnetization 0.1069370
augmentation part -6.2551593 magnetization 0.1375653
Broyden mixing:
rms(total) = 0.40068E-01 rms(broyden)= 0.40065E-01
rms(prec ) = 0.42522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
7.3356 3.9947 2.3982 2.0423 1.1709 1.1709 1.1360 0.9123 0.9123 0.7520
0.7520 0.3801 0.7174 0.5835 0.5835 0.6217 0.2391 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13341.96456807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.81978670
PAW double counting = 13417.26171037 -12860.93352214
entropy T*S EENTRO = 0.03234723
eigenvalues EBANDS = -839.47443279
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.05965894 eV
energy without entropy = -180.09200616 energy(sigma->0) = -180.07044135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.1021622E+00 (-0.7848548E-03)
number of electron 142.0000025 magnetization 0.0671879
augmentation part -6.2549354 magnetization 0.0955150
Broyden mixing:
rms(total) = 0.37422E-01 rms(broyden)= 0.37418E-01
rms(prec ) = 0.39656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
7.3275 4.5654 2.3269 2.3269 1.1608 1.1608 1.3081 0.9281 0.9281 0.8140
0.8140 0.3801 0.7863 0.5889 0.5889 0.6313 0.6313 0.2391 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13338.93956655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.97871753
PAW double counting = 13406.56354702 -12850.24056100
entropy T*S EENTRO = 0.03223229
eigenvalues EBANDS = -842.43734856
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.16182117 eV
energy without entropy = -180.19405346 energy(sigma->0) = -180.17256527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.3492151E-01 (-0.2359630E-03)
number of electron 142.0000025 magnetization 0.0385521
augmentation part -6.2534668 magnetization 0.0660550
Broyden mixing:
rms(total) = 0.37116E-01 rms(broyden)= 0.37114E-01
rms(prec ) = 0.39250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
7.2620 5.3414 2.5830 2.5830 1.5498 1.1746 1.1746 1.0390 1.0390 0.8484
0.8484 0.8106 0.3801 0.6740 0.6740 0.5806 0.5806 0.6244 0.2391 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13337.99094890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.02276720
PAW double counting = 13399.11664521 -12842.79345648
entropy T*S EENTRO = 0.03216703
eigenvalues EBANDS = -843.37697552
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.19674269 eV
energy without entropy = -180.22890972 energy(sigma->0) = -180.20746503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.4114492E-01 (-0.3055696E-03)
number of electron 142.0000025 magnetization 0.0244019
augmentation part -6.2537767 magnetization 0.0504895
Broyden mixing:
rms(total) = 0.39078E-01 rms(broyden)= 0.39075E-01
rms(prec ) = 0.41094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
6.9780 6.4619 2.6424 2.6424 1.8578 1.1713 1.1713 1.0254 1.0254 0.8597
0.8597 0.3801 0.7548 0.6679 0.6679 0.5975 0.5975 0.5908 0.5908 0.2391
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13337.05206669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.05248638
PAW double counting = 13396.61587286 -12840.29909939
entropy T*S EENTRO = 0.03211324
eigenvalues EBANDS = -844.32081440
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.23788760 eV
energy without entropy = -180.27000084 energy(sigma->0) = -180.24859202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.1415541E-01 (-0.1417321E-03)
number of electron 142.0000025 magnetization 0.0157186
augmentation part -6.2541336 magnetization 0.0404620
Broyden mixing:
rms(total) = 0.41444E-01 rms(broyden)= 0.41442E-01
rms(prec ) = 0.43538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
6.9661 6.9661 2.7299 2.7299 1.9086 1.1735 1.1735 1.0435 1.0435 0.8698
0.8698 0.6934 0.6934 0.3801 0.7090 0.7090 0.5775 0.5775 0.6248 0.6248
0.2391 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13336.44450746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.06740830
PAW double counting = 13395.28205895 -12838.96572572
entropy T*S EENTRO = 0.03207263
eigenvalues EBANDS = -844.92712628
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.25204301 eV
energy without entropy = -180.28411564 energy(sigma->0) = -180.26273389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.1225143E-01 (-0.5516030E-04)
number of electron 142.0000025 magnetization 0.0107954
augmentation part -6.2538746 magnetization 0.0345586
Broyden mixing:
rms(total) = 0.42561E-01 rms(broyden)= 0.42560E-01
rms(prec ) = 0.44749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6008
7.6043 7.6043 3.0328 3.0328 1.8228 1.1688 1.1688 1.2544 1.2544 1.0574
1.0574 0.8221 0.8221 0.3801 0.7337 0.7337 0.5835 0.5835 0.6366 0.6366
0.5878 0.2391 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13336.09442137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.07703310
PAW double counting = 13390.67966883 -12834.36730573
entropy T*S EENTRO = 0.03204191
eigenvalues EBANDS = -845.27583813
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.26429444 eV
energy without entropy = -180.29633634 energy(sigma->0) = -180.27497507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.1110217E-01 (-0.1881468E-03)
number of electron 142.0000025 magnetization 0.0117562
augmentation part -6.2537833 magnetization 0.0335360
Broyden mixing:
rms(total) = 0.44883E-01 rms(broyden)= 0.44880E-01
rms(prec ) = 0.47132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
8.0839 8.0839 3.2070 3.2070 1.8607 1.5568 1.1730 1.1730 1.4069 1.0245
1.0245 0.8325 0.8325 0.8155 0.7239 0.7239 0.3801 0.6381 0.6381 0.5863
0.5863 0.6311 0.2391 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.65791496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.08676783
PAW double counting = 13385.15368828 -12828.84128956
entropy T*S EENTRO = 0.03199972
eigenvalues EBANDS = -845.71370541
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.27539660 eV
energy without entropy = -180.30739632 energy(sigma->0) = -180.28606317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.4856220E+00 (-0.2767690E-01)
number of electron 142.0000026 magnetization 0.0125441
augmentation part -6.2398296 magnetization 0.0171870
Broyden mixing:
rms(total) = 0.20624E+00 rms(broyden)= 0.20614E+00
rms(prec ) = 0.22356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
8.0485 8.0485 3.1233 3.1233 1.9866 1.4825 1.1737 1.1737 1.2936 1.0156
1.0156 0.8350 0.8350 0.9168 0.7304 0.7304 0.3801 0.6421 0.6258 0.6258
0.5876 0.5876 0.2391 0.0004 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.52429294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.08834521
PAW double counting = 13384.94974996 -12828.64061631
entropy T*S EENTRO = 0.03336010
eigenvalues EBANDS = -846.32946732
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.76101855 eV
energy without entropy = -180.79437865 energy(sigma->0) = -180.77213859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.1404451E+01 (-0.1440446E+01)
number of electron 142.0000025 magnetization 0.0085768
augmentation part -6.2576971 magnetization 0.0168030
Broyden mixing:
rms(total) = 0.16190E+00 rms(broyden)= 0.16160E+00
rms(prec ) = 0.17881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
7.9520 7.9520 3.1422 3.1422 2.1078 1.1748 1.1748 1.3766 1.3766 1.0150
1.0150 0.8240 0.8240 0.9092 0.3801 0.7203 0.7203 0.6529 0.6181 0.6181
0.5927 0.5927 0.2391 0.0004 0.0717 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.53213551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.08881270
PAW double counting = 13385.44354608 -12829.14085892
entropy T*S EENTRO = 0.03182687
eigenvalues EBANDS = -844.90872656
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.35656757 eV
energy without entropy = -179.38839444 energy(sigma->0) = -179.36717653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.8989691E+00 (-0.1006424E+00)
number of electron 142.0000025 magnetization 0.0034137
augmentation part -6.2542840 magnetization 0.0249345
Broyden mixing:
rms(total) = 0.48591E-01 rms(broyden)= 0.48415E-01
rms(prec ) = 0.50736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
7.9719 7.9719 3.1619 3.1619 2.1163 1.3619 1.3619 1.1742 1.1742 1.0185
1.0185 0.8249 0.8249 0.8912 0.7279 0.7279 0.6538 0.6234 0.6234 0.5916
0.5916 0.3801 0.2391 0.0972 0.0972 0.0004 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.62477709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.08410572
PAW double counting = 13386.65654540 -12830.34920874
entropy T*S EENTRO = 0.03201084
eigenvalues EBANDS = -845.72459455
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.25553670 eV
energy without entropy = -180.28754754 energy(sigma->0) = -180.26620698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.1348549E+01 (-0.2366827E+01)
number of electron 142.0000026 magnetization 0.0029606
augmentation part -6.2531604 magnetization -0.0043565
Broyden mixing:
rms(total) = 0.21389E+00 rms(broyden)= 0.21377E+00
rms(prec ) = 0.23378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
7.9665 7.9665 3.1587 3.1587 2.1148 1.3610 1.3610 1.1744 1.1744 1.0210
1.0210 0.8248 0.8248 0.8833 0.7295 0.7295 0.6555 0.6246 0.6246 0.5915
0.5915 0.3801 0.2391 0.1001 0.1001 0.0535 0.0004 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.55744741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.08650307
PAW double counting = 13383.71326123 -12827.38491754
entropy T*S EENTRO = 0.03099998
eigenvalues EBANDS = -844.46097403
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.90698768 eV
energy without entropy = -178.93798766 energy(sigma->0) = -178.91732101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.2291446E+01 (-0.5090337E+00)
number of electron 142.0000027 magnetization 0.0030357
augmentation part -6.2288128 magnetization 0.0701611
Broyden mixing:
rms(total) = 0.25717E+00 rms(broyden)= 0.25695E+00
rms(prec ) = 0.29798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
7.8704 7.8704 3.0590 3.0590 2.2569 1.1721 1.1721 1.2620 1.2620 1.0038
1.0038 0.9300 0.8208 0.8208 0.7218 0.7218 0.6554 0.6554 0.5886 0.5886
0.6140 0.3801 0.2391 0.1075 0.1075 0.0695 0.0695 0.0004 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.57238725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.08403505
PAW double counting = 13384.30430987 -12827.84160329
entropy T*S EENTRO = 0.04195451
eigenvalues EBANDS = -846.88526557
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.19843361 eV
energy without entropy = -181.24038812 energy(sigma->0) = -181.21241845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1426598E+01 (-0.1688738E+00)
number of electron 142.0000029 magnetization 0.0030714
augmentation part -6.2025393 magnetization 0.0097898
Broyden mixing:
rms(total) = 0.42681E+00 rms(broyden)= 0.42676E+00
rms(prec ) = 0.50276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
7.8745 7.8745 3.0566 3.0566 2.2474 1.1726 1.1726 1.2556 1.2556 1.0020
1.0020 0.9555 0.8216 0.8216 0.7288 0.7288 0.6453 0.6453 0.5895 0.5895
0.6182 0.3801 0.2391 0.1473 0.1473 0.1035 0.0320 0.0054 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.57066673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.08532655
PAW double counting = 13384.47188599 -12827.90548016
entropy T*S EENTRO = 0.03962445
eigenvalues EBANDS = -848.41366185
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.62503168 eV
energy without entropy = -182.66465613 energy(sigma->0) = -182.63823983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.5887871E+03 (-0.5635737E+03)
number of electron 141.9999939 magnetization -0.0003778
augmentation part -6.1952682 magnetization -1.1241814
Broyden mixing:
rms(total) = 0.90243E+01 rms(broyden)= 0.87211E+01
rms(prec ) = 0.95548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
7.7854 7.7854 3.0256 3.0256 2.2281 1.1712 1.1712 1.2226 1.2226 0.9930
0.9930 0.8173 0.8173 0.9141 0.6899 0.6899 0.6667 0.6667 0.6175 0.5891
0.5891 0.3801 0.2391 0.1505 0.1505 0.0993 0.0412 0.0054 0.0004 0.0001
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.56606581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.08460158
PAW double counting = 13385.09700706 -12828.16210553
entropy T*S EENTRO = -0.02539781
eigenvalues EBANDS = -1437.50959655
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.41216704 eV
energy without entropy = -771.38676924 energy(sigma->0) = -771.40370111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.5985348E+03 (-0.8723146E+03)
number of electron 142.0000024 magnetization -0.1261509
augmentation part -6.2267215 magnetization -0.1585486
Broyden mixing:
rms(total) = 0.18667E+01 rms(broyden)= 0.25149E+00
rms(prec ) = 0.26030E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
7.7849 7.7849 3.0216 3.0216 2.2391 1.1711 1.1711 1.2224 1.2224 0.9926
0.9926 0.8173 0.8173 0.9137 0.6903 0.6903 0.6665 0.6665 0.6172 0.5891
0.5891 0.3801 0.2391 0.1510 0.1510 0.0996 0.0410 0.0054 0.0002 0.0004
0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13337.29271859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.11692769
PAW double counting = 13385.76303027 -12829.55219091
entropy T*S EENTRO = 0.02982723
eigenvalues EBANDS = -842.54694361
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.87733013 eV
energy without entropy = -172.90715736 energy(sigma->0) = -172.88727254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.6627312E+01 (-0.1245766E+01)
number of electron 142.0000025 magnetization 0.0325785
augmentation part -6.2542428 magnetization 0.0393840
Broyden mixing:
rms(total) = 0.38001E+00 rms(broyden)= 0.85647E-01
rms(prec ) = 0.88548E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
7.7856 7.7856 3.0194 3.0194 2.2469 1.1710 1.1710 1.2220 1.2220 0.9927
0.9927 0.8171 0.8171 0.9134 0.6897 0.6897 0.6661 0.6661 0.6181 0.5892
0.5892 0.3801 0.2391 0.1621 0.1621 0.0915 0.0655 0.0054 0.0051 0.0051
0.0039 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13333.61193549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.57451817
PAW double counting = 13680.66821809 -13124.67712376
entropy T*S EENTRO = 0.03207857
eigenvalues EBANDS = -847.17995409
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.50464168 eV
energy without entropy = -179.53672025 energy(sigma->0) = -179.51533454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.7285436E+00 (-0.6581485E-01)
number of electron 142.0000026 magnetization 0.0516909
augmentation part -6.2446798 magnetization 0.0617790
Broyden mixing:
rms(total) = 0.11216E+00 rms(broyden)= 0.81984E-01
rms(prec ) = 0.87553E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
7.7602 7.7602 3.0193 3.0193 2.2387 1.1718 1.1718 1.2130 1.2130 0.4712
0.9976 0.9976 0.8196 0.8196 0.9158 0.6939 0.6939 0.6609 0.6609 0.6242
0.5897 0.5897 0.3801 0.2964 0.2964 0.2391 0.2035 0.1298 0.0084 0.0054
0.0050 0.0050 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13333.18905256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.11431270
PAW double counting = 13599.87110332 -13043.58979762
entropy T*S EENTRO = 0.03177278
eigenvalues EBANDS = -848.08149166
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.23318529 eV
energy without entropy = -180.26495806 energy(sigma->0) = -180.24377621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2637612E+00 (-0.4455951E-02)
number of electron 142.0000026 magnetization 0.0292845
augmentation part -6.2472468 magnetization 0.0391695
Broyden mixing:
rms(total) = 0.97746E-01 rms(broyden)= 0.96468E-01
rms(prec ) = 0.10603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
7.7679 7.7679 3.0154 3.0154 2.2483 1.1720 1.1720 1.2202 1.2202 0.9968
0.9968 0.4088 0.4088 0.8193 0.8193 0.9096 0.6915 0.6915 0.6602 0.6602
0.6278 0.5899 0.5899 0.3801 0.3105 0.3105 0.2391 0.2525 0.1270 0.0084
0.0054 0.0050 0.0050 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13334.07486114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.12103898
PAW double counting = 13567.61797173 -13011.42292351
entropy T*S EENTRO = 0.03174123
eigenvalues EBANDS = -847.36642896
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.49694645 eV
energy without entropy = -180.52868768 energy(sigma->0) = -180.50752686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1613029E+00 (-0.2223374E-02)
number of electron 142.0000026 magnetization 0.0128118
augmentation part -6.2454155 magnetization 0.0203766
Broyden mixing:
rms(total) = 0.12360E+00 rms(broyden)= 0.12354E+00
rms(prec ) = 0.13663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
7.8051 7.8051 2.9914 2.9914 2.2924 1.0488 1.0488 1.1757 1.1757 1.2257
1.2257 1.0185 1.0185 0.9104 0.8235 0.8235 0.6994 0.6994 0.6590 0.6590
0.5900 0.5900 0.6176 0.4639 0.4639 0.3801 0.3787 0.3787 0.2391 0.1263
0.0084 0.0054 0.0050 0.0050 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13334.25732944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.11841733
PAW double counting = 13550.01718334 -12993.87949541
entropy T*S EENTRO = 0.03183270
eigenvalues EBANDS = -847.29061641
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.65824939 eV
energy without entropy = -180.69008208 energy(sigma->0) = -180.66886028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) : 0.5629791E+00 (-0.1318826E+00)
number of electron 142.0000025 magnetization 0.0121230
augmentation part -6.2577597 magnetization 0.0289289
Broyden mixing:
rms(total) = 0.87147E-01 rms(broyden)= 0.86960E-01
rms(prec ) = 0.90795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
7.8993 7.8993 2.9801 2.9801 2.3049 1.3156 1.3156 1.1777 1.1777 1.2212
1.2212 1.0322 1.0322 0.9320 0.8359 0.8359 0.7237 0.7237 0.6512 0.6512
0.6210 0.5880 0.5880 0.5003 0.5003 0.3801 0.3983 0.3983 0.2391 0.3293
0.1263 0.0084 0.0054 0.0050 0.0050 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13334.35725234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.12022976
PAW double counting = 13532.20976949 -12976.08825727
entropy T*S EENTRO = 0.03212800
eigenvalues EBANDS = -846.61002159
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.09527030 eV
energy without entropy = -180.12739830 energy(sigma->0) = -180.10597964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.5406721E+00 (-0.3807137E-01)
number of electron 142.0000026 magnetization 0.0046614
augmentation part -6.2464917 magnetization 0.0150171
Broyden mixing:
rms(total) = 0.10530E+00 rms(broyden)= 0.10522E+00
rms(prec ) = 0.11674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
8.0129 8.0129 2.9867 2.9867 2.2752 1.7369 1.7369 1.1878 1.1878 1.1939
1.1939 1.0720 1.0720 0.8496 0.8496 0.5457 0.5457 0.8158 0.7580 0.7580
0.6649 0.6649 0.6127 0.5874 0.5874 0.3801 0.4706 0.4706 0.2391 0.3245
0.3245 0.1263 0.0084 0.0054 0.0050 0.0050 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13334.41445118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.11964270
PAW double counting = 13518.98089114 -12962.86537717
entropy T*S EENTRO = 0.03174840
eigenvalues EBANDS = -847.08770409
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.63594243 eV
energy without entropy = -180.66769083 energy(sigma->0) = -180.64652523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.1230190E-01 (-0.2039903E-02)
number of electron 142.0000026 magnetization 0.0028921
augmentation part -6.2461229 magnetization 0.0134094
Broyden mixing:
rms(total) = 0.11081E+00 rms(broyden)= 0.11080E+00
rms(prec ) = 0.12282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
8.5985 8.0144 3.3588 2.5345 2.5345 2.1607 2.1607 1.0834 1.0834 1.1412
1.1412 1.1326 1.1326 0.8572 0.8572 0.9332 0.5412 0.5412 0.6073 0.6073
0.7290 0.7290 0.5866 0.5866 0.6045 0.5932 0.5932 0.3801 0.4080 0.3750
0.3750 0.2391 0.1263 0.0084 0.0054 0.0050 0.0050 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13334.57655197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.11703844
PAW double counting = 13499.98541407 -12943.85540375
entropy T*S EENTRO = 0.03176970
eigenvalues EBANDS = -846.95502710
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64824433 eV
energy without entropy = -180.68001403 energy(sigma->0) = -180.65883423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) : 0.5414704E-01 (-0.5642674E-03)
number of electron 142.0000026 magnetization 0.0026620
augmentation part -6.2478130 magnetization 0.0152057
Broyden mixing:
rms(total) = 0.94796E-01 rms(broyden)= 0.94795E-01
rms(prec ) = 0.10506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
9.4432 7.7637 3.7196 2.6222 2.6222 2.0579 2.0579 1.3575 1.1341 1.1341
1.0638 1.0638 0.9952 0.9952 0.8331 0.8331 0.7604 0.7604 0.5286 0.5286
0.7474 0.7474 0.6648 0.6648 0.5957 0.5845 0.5845 0.4594 0.4594 0.3801
0.2391 0.3790 0.3790 0.1263 0.0084 0.0054 0.0050 0.0050 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13334.70027391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.11463815
PAW double counting = 13489.66520204 -12933.52770475
entropy T*S EENTRO = 0.03173361
eigenvalues EBANDS = -846.78700929
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.59409728 eV
energy without entropy = -180.62583090 energy(sigma->0) = -180.60467516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.3031407E-01 (-0.2731940E-03)
number of electron 142.0000026 magnetization 0.0018683
augmentation part -6.2468341 magnetization 0.0136146
Broyden mixing:
rms(total) = 0.10633E+00 rms(broyden)= 0.10633E+00
rms(prec ) = 0.11783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
9.9338 7.7194 3.9739 2.7769 2.7769 2.0568 2.0568 1.3965 1.1208 1.1208
1.0232 1.0232 1.0988 1.0988 0.8804 0.8804 0.8128 0.8128 0.5263 0.5263
0.7379 0.7379 0.6253 0.6253 0.6180 0.5812 0.5812 0.3801 0.5020 0.4796
0.4796 0.2391 0.3422 0.3422 0.1263 0.0084 0.0054 0.0050 0.0050 0.0004
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13334.77530830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.11290506
PAW double counting = 13483.54813994 -12927.40105097
entropy T*S EENTRO = 0.03176200
eigenvalues EBANDS = -846.75364213
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.62441135 eV
energy without entropy = -180.65617335 energy(sigma->0) = -180.63499869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) : 0.4710894E-02 (-0.2282624E-04)
number of electron 142.0000026 magnetization -0.0012341
augmentation part -6.2468299 magnetization 0.0107820
Broyden mixing:
rms(total) = 0.10683E+00 rms(broyden)= 0.10683E+00
rms(prec ) = 0.11823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
9.6964 7.7052 3.8940 2.7255 2.7255 2.5529 2.5529 1.3443 1.3443 1.1563
1.1563 1.0063 1.0063 0.9580 0.9580 0.9885 0.8310 0.8310 0.5280 0.5280
0.6947 0.6947 0.6679 0.6679 0.6119 0.6119 0.5910 0.5910 0.5685 0.3801
0.4477 0.4477 0.2391 0.3797 0.3797 0.1263 0.0084 0.0054 0.0050 0.0050
0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13334.84638520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.11115977
PAW double counting = 13475.26564781 -12919.11054198
entropy T*S EENTRO = 0.03176600
eigenvalues EBANDS = -846.68762048
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.61970046 eV
energy without entropy = -180.65146646 energy(sigma->0) = -180.63028913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.1143435E+01 (-0.8799965E+00)
number of electron 142.0000025 magnetization -0.0004433
augmentation part -6.2567047 magnetization 0.0058627
Broyden mixing:
rms(total) = 0.17996E+00 rms(broyden)= 0.17977E+00
rms(prec ) = 0.19511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
9.8838 7.6667 3.9378 2.7231 2.7231 2.5222 2.5222 1.4046 1.4046 1.1533
1.1533 1.0231 1.0231 0.9377 0.9377 0.8678 0.8162 0.8162 0.7082 0.7082
0.5284 0.5284 0.6761 0.6761 0.6385 0.6385 0.5885 0.5885 0.5822 0.3801
0.4475 0.4475 0.2391 0.3696 0.3696 0.1263 0.0907 0.0084 0.0054 0.0050
0.0050 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.01880816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.10676508
PAW double counting = 13455.91452694 -12899.73108808
entropy T*S EENTRO = 0.03184658
eigenvalues EBANDS = -845.40457108
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.47626571 eV
energy without entropy = -179.50811229 energy(sigma->0) = -179.48688123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.1088717E+01 (-0.1575821E+00)
number of electron 142.0000026 magnetization 0.0016858
augmentation part -6.2480886 magnetization 0.0157018
Broyden mixing:
rms(total) = 0.10814E+00 rms(broyden)= 0.10795E+00
rms(prec ) = 0.11790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
10.0797 7.6343 4.1140 2.7002 2.7002 2.4518 2.4518 1.4109 1.4109 1.1518
1.1518 1.0397 1.0397 0.9348 0.9348 0.8858 0.8165 0.8165 0.6817 0.6817
0.5290 0.5290 0.6771 0.6771 0.6367 0.6367 0.5888 0.5888 0.5843 0.4450
0.4450 0.3801 0.1941 0.1941 0.2391 0.3767 0.3767 0.1263 0.0084 0.0054
0.0050 0.0050 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.05776249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.10281783
PAW double counting = 13459.94254714 -12903.77730722
entropy T*S EENTRO = 0.03176045
eigenvalues EBANDS = -846.43999640
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.56498318 eV
energy without entropy = -180.59674363 energy(sigma->0) = -180.57557000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.3937785E-01 (-0.1996603E-01)
number of electron 142.0000026 magnetization 0.0049744
augmentation part -6.2477000 magnetization 0.0188919
Broyden mixing:
rms(total) = 0.10223E+00 rms(broyden)= 0.10222E+00
rms(prec ) = 0.11295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
7.0616 7.0616 3.0042 2.8207 2.2929 2.2929 1.4215 1.1762 1.1762 1.0436
1.0436 0.6396 0.6396 0.8540 0.8540 0.7705 0.7705 0.2733 0.2733 0.0853
0.0853 0.0212 0.0212 0.0039 0.0003 0.0000 0.6265 0.6265 0.4690 0.4690
0.7280 0.7280 0.4349 0.4349 0.4656 0.6692 0.6692 0.6160 0.6160 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.12587561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.10304893
PAW double counting = 13460.17285069 -12904.01253740
entropy T*S EENTRO = 0.03177739
eigenvalues EBANDS = -846.40612034
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.60436104 eV
energy without entropy = -180.63613843 energy(sigma->0) = -180.61495350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) : 0.3983131E+00 (-0.2402968E-01)
number of electron 142.0000025 magnetization -0.0011438
augmentation part -6.2522895 magnetization 0.0277622
Broyden mixing:
rms(total) = 0.44447E-01 rms(broyden)= 0.44291E-01
rms(prec ) = 0.45286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
7.0936 7.0936 3.2895 2.5425 2.3888 2.3888 1.6535 1.1908 1.1908 0.9654
0.9654 1.0170 1.0170 0.3085 0.3085 0.8375 0.8375 0.6843 0.6843 0.4918
0.4918 0.1037 0.1037 0.0195 0.0037 0.0021 0.0021 0.0000 0.7671 0.7671
0.5557 0.5557 0.3878 0.4604 0.5221 0.5221 0.6251 0.6251 0.6275 0.5715
0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13337.84523751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.03528232
PAW double counting = 13275.31832409 -12718.99654732
entropy T*S EENTRO = 0.03214002
eigenvalues EBANDS = -843.51803806
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.20604793 eV
energy without entropy = -180.23818796 energy(sigma->0) = -180.21676127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.9871751E-02 (-0.2007151E-02)
number of electron 142.0000025 magnetization -0.0016862
augmentation part -6.2560200 magnetization 0.0267801
Broyden mixing:
rms(total) = 0.40016E-01 rms(broyden)= 0.40006E-01
rms(prec ) = 0.41278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
7.1567 7.1567 3.2367 3.2367 2.1584 2.1085 2.1085 1.2542 1.2542 1.1045
1.1045 0.9695 0.9695 0.3047 0.3047 0.5047 0.5047 0.7919 0.7919 0.7996
0.7996 0.6872 0.6872 0.0905 0.0905 0.0214 0.0037 0.0020 0.0020 0.0000
0.5843 0.5843 0.4087 0.4087 0.5397 0.5397 0.4690 0.6179 0.6179 0.6029
0.6239 0.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13337.45441712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.03978981
PAW double counting = 13293.38788250 -12737.06873038
entropy T*S EENTRO = 0.03213376
eigenvalues EBANDS = -843.91159181
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.21591969 eV
energy without entropy = -180.24805345 energy(sigma->0) = -180.22663094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.2169833E-02 (-0.5878018E-04)
number of electron 142.0000025 magnetization -0.0035615
augmentation part -6.2562204 magnetization 0.0239395
Broyden mixing:
rms(total) = 0.37377E-01 rms(broyden)= 0.37377E-01
rms(prec ) = 0.38812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
7.3148 7.3148 3.4301 3.4301 2.1080 2.1080 2.0951 1.3413 1.3413 1.1372
1.1372 1.0258 1.0258 0.8928 0.8928 0.3058 0.3058 0.8092 0.8092 0.5488
0.5488 0.6232 0.6232 0.1020 0.1020 0.0201 0.0039 0.0021 0.0021 0.0000
0.5656 0.5656 0.3971 0.3971 0.6639 0.6639 0.4751 0.5147 0.5823 0.5823
0.6478 0.6176 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13337.06691713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.04683525
PAW double counting = 13315.64148742 -12759.32372935
entropy T*S EENTRO = 0.03212347
eigenvalues EBANDS = -844.29281184
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.21808952 eV
energy without entropy = -180.25021298 energy(sigma->0) = -180.22879734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.1451614E-02 (-0.5478022E-04)
number of electron 142.0000025 magnetization -0.0043224
augmentation part -6.2553818 magnetization 0.0221198
Broyden mixing:
rms(total) = 0.35166E-01 rms(broyden)= 0.35165E-01
rms(prec ) = 0.36655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
7.5228 7.5228 3.5704 3.4773 2.0653 2.0653 2.0971 1.3431 1.3431 1.1432
1.1432 1.2008 1.2008 0.3372 0.3372 0.9163 0.9163 0.1162 0.1162 0.0181
0.0041 0.0022 0.0022 0.0000 0.5353 0.5353 0.6774 0.6774 0.8045 0.8045
0.5594 0.5594 0.3835 0.3835 0.7052 0.7052 0.4685 0.6716 0.5801 0.5801
0.6359 0.6359 0.5678 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13336.62881209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.05610006
PAW double counting = 13327.65558258 -12771.33767013
entropy T*S EENTRO = 0.03211560
eigenvalues EBANDS = -844.72325020
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.21954113 eV
energy without entropy = -180.25165673 energy(sigma->0) = -180.23024633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.5568477E-03 (-0.2862060E-04)
number of electron 142.0000025 magnetization -0.0049815
augmentation part -6.2544100 magnetization 0.0209704
Broyden mixing:
rms(total) = 0.34579E-01 rms(broyden)= 0.34579E-01
rms(prec ) = 0.36123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
7.5082 4.6169 2.8400 2.8400 1.9266 1.9266 1.3196 1.3196 1.1776 0.9723
0.9723 0.9970 0.9970 0.3194 0.3194 0.5084 0.5084 0.7882 0.7882 0.5953
0.5953 0.7426 0.7426 0.6520 0.6520 0.6684 0.6684 0.6477 0.4264 0.4264
0.5595 0.5595 0.5273 0.0949 0.0949 0.0216 0.0035 0.0023 0.0023 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13336.46285431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.06000179
PAW double counting = 13329.20817912 -12772.88932986
entropy T*S EENTRO = 0.03210863
eigenvalues EBANDS = -844.88679294
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.22009798 eV
energy without entropy = -180.25220661 energy(sigma->0) = -180.23080086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.3243167E+04 (-0.3033448E+04)
number of electron 141.9999988 magnetization -0.0046290
augmentation part -6.1880336 magnetization -2.6630500
Broyden mixing:
rms(total) = 0.67793E+01 rms(broyden)= 0.65510E+01
rms(prec ) = 0.68751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
7.5108 4.6265 2.8337 2.8337 1.9040 1.9040 1.3507 1.3507 1.2277 1.2277
1.0014 1.0014 0.3205 0.3205 0.5000 0.5000 0.8776 0.8776 0.6021 0.6021
0.7644 0.7644 0.6957 0.6957 0.6925 0.6925 0.6145 0.6145 0.4439 0.4439
0.5394 0.5016 0.5016 0.0967 0.0967 0.0216 0.0040 0.0022 0.0022 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13336.34685391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.06265549
PAW double counting = 13335.97465101 -12779.65437172
entropy T*S EENTRO = -0.00119567
eigenvalues EBANDS = -4088.13543373
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3423.38726633 eV
energy without entropy = -3423.38607067 energy(sigma->0) = -3423.38686778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) : 0.3258157E+04 (-0.5497790E+03)
number of electron 142.0000024 magnetization 0.1083044
augmentation part -6.2186748 magnetization -2.3743295
Broyden mixing:
rms(total) = 0.14887E+01 rms(broyden)= 0.52676E+00
rms(prec ) = 0.56914E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9921
7.5190 4.6154 2.8124 2.8124 1.9723 1.9723 1.3311 1.3311 1.2892 1.2304
0.9988 0.9988 0.3207 0.3207 0.4882 0.4882 0.8784 0.8784 0.6009 0.6009
0.7910 0.7910 0.7180 0.7180 0.6729 0.6729 0.6148 0.6148 0.4406 0.4406
0.5490 0.4765 0.4765 0.0987 0.0987 0.0223 0.0028 0.0028 0.0040 0.0007
0.0007 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13337.16769964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.45697496
PAW double counting = 13267.97306891 -12711.65925024
entropy T*S EENTRO = -0.01009139
eigenvalues EBANDS = -834.74753036
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.22988451 eV
energy without entropy = -165.21979312 energy(sigma->0) = -165.22652072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.1258697E+02 (-0.4551106E+01)
number of electron 142.0000025 magnetization 0.1786951
augmentation part -6.2519297 magnetization -0.2259883
Broyden mixing:
rms(total) = 0.30214E+00 rms(broyden)= 0.11554E+00
rms(prec ) = 0.12494E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
7.5190 4.6140 2.8106 2.8106 1.9753 1.9753 1.3279 1.3279 1.2916 1.2356
0.9983 0.9983 0.3192 0.3192 0.4890 0.4890 0.8830 0.8830 0.5998 0.5998
0.7877 0.7877 0.7178 0.7178 0.6741 0.6741 0.6164 0.6164 0.4406 0.4406
0.5426 0.4811 0.4811 0.1009 0.1009 0.0284 0.0137 0.0137 0.0060 0.0013
0.0013 0.0000 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13336.12513431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.23787084
PAW double counting = 13336.82534497 -12780.59570432
entropy T*S EENTRO = 0.00749066
eigenvalues EBANDS = -843.52957768
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.81685835 eV
energy without entropy = -177.82434901 energy(sigma->0) = -177.81935524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.2348834E+01 (-0.7414243E+00)
number of electron 142.0000025 magnetization 0.1695991
augmentation part -6.2527246 magnetization 0.1746197
Broyden mixing:
rms(total) = 0.80224E-01 rms(broyden)= 0.55248E-01
rms(prec ) = 0.59341E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
7.5396 4.5485 2.8145 2.8145 1.9738 1.9738 1.3225 1.3225 1.3038 1.2259
1.0015 1.0015 0.8720 0.8720 0.4888 0.4888 0.3180 0.3180 0.1169 0.7875
0.7875 0.5999 0.5999 0.7184 0.7184 0.6750 0.6750 0.6153 0.6153 0.5444
0.4401 0.4401 0.4809 0.4809 0.0831 0.0831 0.1217 0.1217 0.0173 0.0019
0.0019 0.0000 0.0016 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.74372134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.05157930
PAW double counting = 13451.17018031 -12894.89355621
entropy T*S EENTRO = 0.03161833
eigenvalues EBANDS = -845.51722732
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.16569237 eV
energy without entropy = -180.19731070 energy(sigma->0) = -180.17623181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) :-0.5163745E-01 (-0.5208730E-01)
number of electron 142.0000025 magnetization 0.1507288
augmentation part -6.2536466 magnetization 0.1626958
Broyden mixing:
rms(total) = 0.49912E-01 rms(broyden)= 0.48425E-01
rms(prec ) = 0.52634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8560
6.2712 3.1417 2.9964 1.8770 1.8770 1.3919 1.3919 0.6457 1.2399 1.0508
0.9522 0.9522 0.7072 0.7072 0.7377 0.7377 0.5051 0.5051 0.7341 0.6787
0.6787 0.2925 0.2925 0.5462 0.5462 0.5948 0.5253 0.3946 0.3946 0.3769
0.1161 0.1161 0.2156 0.0326 0.0061 0.0046 0.0028 0.0028 0.0014 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.86664103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.06893441
PAW double counting = 13425.91875907 -12869.59720303
entropy T*S EENTRO = 0.03160062
eigenvalues EBANDS = -845.47350420
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.21732982 eV
energy without entropy = -180.24893044 energy(sigma->0) = -180.22786336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.2956931E-02 (-0.2066494E-02)
number of electron 142.0000025 magnetization 0.1371050
augmentation part -6.2544759 magnetization 0.1518733
Broyden mixing:
rms(total) = 0.44632E-01 rms(broyden)= 0.44572E-01
rms(prec ) = 0.48439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
6.2622 3.1816 2.9707 1.1458 1.8744 1.8744 1.3699 1.3699 1.2230 1.0842
0.9405 0.9405 0.7089 0.7089 0.7756 0.7756 0.3676 0.3676 0.5049 0.5049
0.7272 0.6804 0.6804 0.5487 0.5487 0.5965 0.5249 0.3786 0.3786 0.3480
0.3480 0.1737 0.1737 0.1472 0.0184 0.0081 0.0081 0.0031 0.0019 0.0019
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13336.03071445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.07087694
PAW double counting = 13404.02358182 -12847.70087871
entropy T*S EENTRO = 0.03168990
eigenvalues EBANDS = -845.30576767
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.21437288 eV
energy without entropy = -180.24606278 energy(sigma->0) = -180.22493618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.6143205E-01 (-0.4927365E-03)
number of electron 142.0000025 magnetization 0.1270713
augmentation part -6.2538715 magnetization 0.1426035
Broyden mixing:
rms(total) = 0.54974E-01 rms(broyden)= 0.54969E-01
rms(prec ) = 0.60327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
6.2651 2.9117 3.1016 2.9207 1.8890 1.8890 1.4038 1.4038 1.2536 0.8133
0.8133 0.8882 0.8882 0.9284 0.9284 0.8966 0.2519 0.2519 0.6311 0.6311
0.5003 0.5003 0.6743 0.6743 0.6830 0.5067 0.5067 0.5744 0.5744 0.5976
0.4100 0.4100 0.5253 0.1232 0.0385 0.0385 0.0055 0.0047 0.0047 0.0021
0.0000 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.96816251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.07276298
PAW double counting = 13392.32916277 -12836.00723586
entropy T*S EENTRO = 0.03167623
eigenvalues EBANDS = -845.42707576
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.27580493 eV
energy without entropy = -180.30748116 energy(sigma->0) = -180.28636367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) : 0.5538338E-01 (-0.3406549E-03)
number of electron 142.0000025 magnetization 0.1193765
augmentation part -6.2544203 magnetization 0.1354896
Broyden mixing:
rms(total) = 0.42696E-01 rms(broyden)= 0.42695E-01
rms(prec ) = 0.46539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
6.2610 3.1047 2.9007 1.8846 1.8531 1.8531 1.4007 1.4007 1.2364 0.7476
0.7476 0.9756 0.9410 0.9410 0.8123 0.8123 0.6647 0.6647 0.5448 0.5448
0.3620 0.3620 0.7654 0.6699 0.6699 0.4585 0.4585 0.4509 0.4509 0.5995
0.5657 0.5657 0.5226 0.3550 0.0843 0.0570 0.0570 0.0133 0.0133 0.0028
0.0018 0.0018 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.84863522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.07704378
PAW double counting = 13383.49608759 -12827.17298508
entropy T*S EENTRO = 0.03175766
eigenvalues EBANDS = -845.48819588
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.22042155 eV
energy without entropy = -180.25217921 energy(sigma->0) = -180.23100743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.2475808E+00 (-0.7071014E-02)
number of electron 142.0000026 magnetization 0.1161753
augmentation part -6.2497305 magnetization 0.1302523
Broyden mixing:
rms(total) = 0.10196E+00 rms(broyden)= 0.10195E+00
rms(prec ) = 0.11290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
6.3370 2.3158 2.9887 2.9887 1.8538 1.8538 1.4618 1.4618 1.2706 0.8079
0.8079 0.9372 0.9372 0.9313 0.5720 0.5720 0.7972 0.7972 0.6665 0.6665
0.7652 0.6564 0.6564 0.4500 0.4500 0.3217 0.3217 0.6016 0.5698 0.5698
0.4604 0.4604 0.5042 0.3684 0.1289 0.1289 0.0848 0.0215 0.0097 0.0097
0.0047 0.0023 0.0023 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.83419665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.07758748
PAW double counting = 13383.03333032 -12826.71117285
entropy T*S EENTRO = 0.03159752
eigenvalues EBANDS = -845.74856637
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.46800236 eV
energy without entropy = -180.49959988 energy(sigma->0) = -180.47853486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.2422321E+00 (-0.9685989E-02)
number of electron 142.0000025 magnetization 0.1100520
augmentation part -6.2539735 magnetization 0.1268982
Broyden mixing:
rms(total) = 0.43491E-01 rms(broyden)= 0.43475E-01
rms(prec ) = 0.47446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
4.7797 1.4656 1.4656 1.9102 1.9102 1.0099 1.3826 1.3826 1.3787 1.1208
0.9061 0.9061 0.9841 0.7672 0.7672 0.6876 0.6876 0.6932 0.6588 0.3362
0.3362 0.5677 0.5677 0.4806 0.4806 0.4499 0.4499 0.5180 0.4256 0.1074
0.1493 0.1493 0.1073 0.1073 0.0064 0.0064 0.0038 0.0000 0.0019 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.82473181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.07775900
PAW double counting = 13377.17125261 -12820.84845589
entropy T*S EENTRO = 0.03178574
eigenvalues EBANDS = -845.51645513
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.22577030 eV
energy without entropy = -180.25755604 energy(sigma->0) = -180.23636555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) : 0.1193780E-02 (-0.3592431E-03)
number of electron 142.0000025 magnetization 0.1043882
augmentation part -6.2539935 magnetization 0.1216268
Broyden mixing:
rms(total) = 0.41491E-01 rms(broyden)= 0.41490E-01
rms(prec ) = 0.45509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
4.9035 2.2318 2.2318 1.9020 1.9020 1.3527 1.3527 0.5388 1.3725 0.9842
0.9842 1.1089 1.0667 0.2152 0.6856 0.6856 0.7150 0.7150 0.2462 0.2462
0.4393 0.4393 0.5634 0.5634 0.6886 0.6565 0.5557 0.5557 0.4337 0.4337
0.5068 0.4516 0.2056 0.0460 0.0460 0.0095 0.0095 0.0026 0.0017 0.0000
0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.84538582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.07756033
PAW double counting = 13378.29120281 -12821.96869246
entropy T*S EENTRO = 0.03180016
eigenvalues EBANDS = -845.49453405
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.22457652 eV
energy without entropy = -180.25637668 energy(sigma->0) = -180.23517658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.3706903E-03 (-0.1389719E-04)
number of electron 142.0000025 magnetization 0.0967404
augmentation part -6.2539293 magnetization 0.1142778
Broyden mixing:
rms(total) = 0.41283E-01 rms(broyden)= 0.41283E-01
rms(prec ) = 0.45369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
5.1876 2.9923 2.9923 1.9212 1.9212 1.4332 1.4332 1.3445 1.1870 1.1870
1.1594 1.0881 0.2669 0.2669 0.7358 0.7358 0.6728 0.6728 0.7066 0.7066
0.7111 0.2736 0.2736 0.6567 0.4129 0.4129 0.5099 0.5099 0.5472 0.5472
0.5227 0.4307 0.3956 0.1855 0.0624 0.0624 0.0068 0.0068 0.0036 0.0000
0.0021 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9458.38122438
-Hartree energ DENC = -13335.83479489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.07754303
PAW double counting = 13378.24966483 -12821.92764428
entropy T*S EENTRO = 0.03180724
eigenvalues EBANDS = -845.50503025
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.22494721 eV
energy without entropy = -180.25675445 energy(sigma->0) = -180.23554963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
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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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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