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 13:27:59
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 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.931 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.850 0.233 0.428- 4 2.34 13 2.38 20 2.44
3 0.137 0.448 0.195- 8 2.31 17 2.35 7 2.37 1 2.42
4 0.093 0.282 0.333- 18 2.29 2 2.34 7 2.35 8 2.66
5 0.818 0.333 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.421 0.518- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.61
7 0.081 0.333 0.137- 21 2.34 5 2.35 4 2.35 3 2.37
8 0.198 0.407 0.390- 3 2.31 6 2.33 22 2.38 18 2.60 4 2.66
9 0.831 0.545 0.521- 11 2.36 27 2.36 6 2.61
10 0.771 0.244 0.883- 5 2.37 28 2.39 12 2.40 31 2.46
11 0.061 0.510 0.653- 16 2.36 9 2.36 6 2.42 25 2.43
12 0.013 0.205 0.761- 26 2.34 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.34 11 2.36 15 2.38
17 0.424 0.460 0.121- 19 2.30 30 2.32 3 2.35 23 2.48
18 0.363 0.292 0.421- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.690 0.484 0.209- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.341- 18 2.35 23 2.35 24 2.38 2 2.44
21 0.324 0.316 0.009- 7 2.34 26 2.34 23 2.38 30 2.38
22 0.435 0.438 0.521- 24 2.38 8 2.38 29 2.44 27 2.47 25 2.49
23 0.561 0.346 0.141- 5 2.34 20 2.35 21 2.38 17 2.48
24 0.693 0.429 0.400- 19 2.34 22 2.38 20 2.38 6 2.40
25 0.319 0.555 0.551- 35 1.80 11 2.43 22 2.49 27 2.55
26 0.273 0.231 0.864- 21 2.34 12 2.34 28 2.40 15 2.51
27 0.600 0.517 0.656- 35 1.67 32 2.36 9 2.36 22 2.47 25 2.55
28 0.538 0.209 0.751- 10 2.39 26 2.40 31 2.52
29 0.396 0.329 0.624- 18 2.33 15 2.33 31 2.38 22 2.44
30 0.368 0.426 0.920- 32 2.32 17 2.32 16 2.34 21 2.38
31 0.670 0.326 0.727- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.52
32 0.631 0.436 0.815- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.654 0.705 0.622- 34 0.72
34 0.671 0.717 0.561- 33 0.72
35 0.459 0.580 0.677- 27 1.67 25 1.80
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)
0.930880880 0.527973460 0.108085240
0.849679860 0.232506810 0.427890010
0.136890400 0.447556120 0.194880590
0.092573260 0.282090830 0.332529210
0.817969700 0.332898830 0.026361630
0.956583240 0.421118100 0.518185960
0.081331080 0.333153270 0.136830110
0.198451900 0.406825800 0.390163080
0.831374990 0.544730400 0.521414410
0.771308040 0.243660840 0.882657700
0.061083380 0.510443190 0.652930850
0.012946930 0.205110760 0.760956220
0.902110570 0.309795080 0.592636740
0.864308600 0.443844800 0.955429590
0.137572490 0.323214710 0.736823100
0.098272960 0.434374430 0.819307590
0.424021670 0.459500650 0.121432190
0.362601340 0.292448920 0.421102590
0.690397190 0.484334400 0.209328280
0.642613110 0.313456040 0.341409350
0.323923980 0.316497440 0.009488670
0.435081280 0.438310990 0.521100270
0.561049100 0.345937490 0.140772700
0.692504610 0.428584550 0.400281860
0.318911070 0.555358010 0.551209090
0.273423920 0.230913370 0.863956940
0.600034640 0.516529540 0.656357880
0.537884650 0.208965920 0.751386060
0.396378460 0.328744720 0.624049620
0.368036830 0.425626020 0.919841810
0.669879730 0.325718960 0.727170860
0.630757280 0.435756690 0.815482770
0.654008740 0.705113800 0.622391660
0.671434980 0.717486530 0.561097900
0.459179480 0.580090690 0.676949750
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 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)
0.93088088 0.52797346 0.10808524
0.84967986 0.23250681 0.42789001
0.13689040 0.44755612 0.19488059
0.09257326 0.28209083 0.33252921
0.81796970 0.33289883 0.02636163
0.95658324 0.42111810 0.51818596
0.08133108 0.33315327 0.13683011
0.19845190 0.40682580 0.39016308
0.83137499 0.54473040 0.52141441
0.77130804 0.24366084 0.88265770
0.06108338 0.51044319 0.65293085
0.01294693 0.20511076 0.76095622
0.90211057 0.30979508 0.59263674
0.86430860 0.44384480 0.95542959
0.13757249 0.32321471 0.73682310
0.09827296 0.43437443 0.81930759
0.42402167 0.45950065 0.12143219
0.36260134 0.29244892 0.42110259
0.69039719 0.48433440 0.20932828
0.64261311 0.31345604 0.34140935
0.32392398 0.31649744 0.00948867
0.43508128 0.43831099 0.52110027
0.56104910 0.34593749 0.14077270
0.69250461 0.42858455 0.40028186
0.31891107 0.55535801 0.55120909
0.27342392 0.23091337 0.86395694
0.60003464 0.51652954 0.65635788
0.53788465 0.20896592 0.75138606
0.39637846 0.32874472 0.62404962
0.36803683 0.42562602 0.91984181
0.66987973 0.32571896 0.72717086
0.63075728 0.43575669 0.81548277
0.65400874 0.70511380 0.62239166
0.67143498 0.71748653 0.56109790
0.45917948 0.58009069 0.67694975
position of ions in cartesian coordinates (Angst):
7.13343327 10.38159494 1.17134785
6.51118174 4.57180466 4.63715529
1.04900482 8.80034074 2.11197162
0.70939815 5.54678020 3.60370551
6.26818361 6.54582298 0.28568784
7.33039303 8.28048731 5.61571598
0.62324820 6.55082606 1.48286348
1.52075675 7.99945639 4.22829874
6.37090969 10.71108833 5.65070353
5.91061064 4.79112746 9.56559099
0.46808805 10.03689549 7.07598138
0.09921362 4.03311338 8.24668040
6.91296351 6.09153164 6.42255844
6.62328323 8.72736469 10.35423888
1.05423175 6.35540316 7.98514351
0.75307552 8.54114785 8.87904937
3.24932046 9.03520723 1.31599222
2.77865033 5.75045236 4.56359825
5.29058271 9.52351574 2.26854500
4.92440852 6.16351746 3.69994189
2.48226185 6.22332081 0.10283118
3.33407136 8.61855283 5.64729911
4.29937536 6.80220346 1.52559035
5.30673208 8.42730087 4.33795859
2.44384742 10.92006009 5.97359622
2.09527484 4.54047269 9.36292599
4.59812545 10.15657200 7.11312100
4.12186386 4.10891778 8.14296609
3.03748778 6.46414030 6.76298798
2.82030303 8.36912699 9.96856485
5.13335536 6.40464448 7.88053967
4.83355611 8.56832737 8.83759880
5.01173438 13.86472316 6.74502024
5.14527340 14.10800939 6.08076383
3.51873827 11.40638125 7.33628045
--------------------------------------------------------------------------------------------------------
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 254501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1361
Maximum index for augmentation-charges 1468 (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 : 1680
total energy-change (2. order) : 0.5983562E+03 (-0.3890998E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12252.94656813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20546154
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00309395
eigenvalues EBANDS = -197.00515932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.35615427 eV
energy without entropy = 598.35924822 energy(sigma->0) = 598.35718559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.6874379E+03 (-0.6531641E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12252.94656813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20546154
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00083274
eigenvalues EBANDS = -884.44536769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08179289 eV
energy without entropy = -89.08096015 energy(sigma->0) = -89.08151531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7324869E+02 (-0.7147841E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12252.94656813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20546154
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02199052
eigenvalues EBANDS = -957.67289506
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.33047804 eV
energy without entropy = -162.30848752 energy(sigma->0) = -162.32314787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2986220E+01 (-0.2967862E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12252.94656813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20546154
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02392750
eigenvalues EBANDS = -960.65717843
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.31669840 eV
energy without entropy = -165.29277090 energy(sigma->0) = -165.30872256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1494322E+00 (-0.1493438E+00)
number of electron 136.0000018 magnetization 30.2848637
augmentation part -6.9918095 magnetization 27.1456437
Broyden mixing:
rms(total) = 0.25334E+01 rms(broyden)= 0.25333E+01
rms(prec ) = 0.26722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12252.94656813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20546154
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02394904
eigenvalues EBANDS = -960.80658910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.46613060 eV
energy without entropy = -165.44218156 energy(sigma->0) = -165.45814759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.7100282E+04 (-0.6715548E+04)
number of electron 136.0000031 magnetization 30.1893960
augmentation part -6.6841460 magnetization 26.8906455
Broyden mixing:
rms(total) = 0.12139E+02 rms(broyden)= 0.12041E+02
rms(prec ) = 0.12610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0130
0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12361.71718651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.93324442
PAW double counting = 6197.23937244 -5637.90929279
entropy T*S EENTRO = 0.00742628
eigenvalues EBANDS = -7968.58134457
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7265.74811289 eV
energy without entropy = -7265.75553916 energy(sigma->0) = -7265.75058831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.7145852E+04 (-0.7016661E+03)
number of electron 136.0000012 magnetization 27.3027060
augmentation part -6.9774002 magnetization 22.2000457
Broyden mixing:
rms(total) = 0.25276E+01 rms(broyden)= 0.22002E+01
rms(prec ) = 0.22355E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2730
0.5208 0.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12358.59246459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.57657398
PAW double counting = 6338.80800530 -5779.15741550
entropy T*S EENTRO = -0.00297793
eigenvalues EBANDS = -834.52127120
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.89654121 eV
energy without entropy = -119.89356328 energy(sigma->0) = -119.89554857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.1840305E+02 (-0.9832439E+01)
number of electron 136.0000012 magnetization 22.5224820
augmentation part -7.0584493 magnetization 19.7087530
Broyden mixing:
rms(total) = 0.15074E+01 rms(broyden)= 0.14870E+01
rms(prec ) = 0.15198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5851
1.3076 0.0246 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12397.32075761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.20820272
PAW double counting = 9256.84985910 -8697.05498748
entropy T*S EENTRO = -0.01821820
eigenvalues EBANDS = -808.69343631
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.29958653 eV
energy without entropy = -138.28136833 energy(sigma->0) = -138.29351380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.4127749E+01 (-0.1411305E+01)
number of electron 136.0000012 magnetization 18.6480654
augmentation part -6.9937502 magnetization 16.4804779
Broyden mixing:
rms(total) = 0.93657E+00 rms(broyden)= 0.93511E+00
rms(prec ) = 0.96462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
1.8153 0.0246 0.7108 0.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12447.37132284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.86096663
PAW double counting = 12597.49344887 -12038.81189337
entropy T*S EENTRO = -0.03320972
eigenvalues EBANDS = -763.98954890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.42733590 eV
energy without entropy = -142.39412618 energy(sigma->0) = -142.41626599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3091702E+01 (-0.2732230E+00)
number of electron 136.0000012 magnetization 14.5610432
augmentation part -6.9701113 magnetization 12.7860764
Broyden mixing:
rms(total) = 0.78132E+00 rms(broyden)= 0.78121E+00
rms(prec ) = 0.80470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8260
1.9902 0.0246 0.4947 0.8337 0.7868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12481.75613616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.76391453
PAW double counting = 13653.05303735 -13095.71382412
entropy T*S EENTRO = -0.02577642
eigenvalues EBANDS = -731.45858114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.51903833 eV
energy without entropy = -145.49326191 energy(sigma->0) = -145.51044619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.1449020E+00 (-0.8303093E+02)
number of electron 136.0000012 magnetization 13.7142936
augmentation part -6.9710605 magnetization 12.7292765
Broyden mixing:
rms(total) = 0.86686E+00 rms(broyden)= 0.86678E+00
rms(prec ) = 0.88114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
2.0134 0.0246 0.8123 0.8123 0.4897 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12508.04468128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.87066021
PAW double counting = 13662.80513463 -13106.26505749
entropy T*S EENTRO = -0.00015220
eigenvalues EBANDS = -702.14487643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.37413629 eV
energy without entropy = -145.37398409 energy(sigma->0) = -145.37408556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2451
total energy-change (2. order) :-0.6206774E+03 (-0.4836807E+03)
number of electron 136.0000034 magnetization 13.5918627
augmentation part -6.8258727 magnetization 13.1442760
Broyden mixing:
rms(total) = 0.66143E+01 rms(broyden)= 0.65329E+01
rms(prec ) = 0.68169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
2.0184 0.8265 0.8265 0.0246 0.4908 0.2355 0.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12510.12082752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.54546530
PAW double counting = 13591.18974659 -13034.97485863
entropy T*S EENTRO = -0.00237305
eigenvalues EBANDS = -1319.74387757
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -766.05149879 eV
energy without entropy = -766.04912574 energy(sigma->0) = -766.05070778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2631
total energy-change (2. order) :-0.2420163E+04 (-0.3291549E+04)
number of electron 136.0000027 magnetization 13.5469327
augmentation part -6.9145439 magnetization 11.4174850
Broyden mixing:
rms(total) = 0.10226E+02 rms(broyden)= 0.99700E+01
rms(prec ) = 0.10759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5555
2.0189 0.8264 0.8264 0.4910 0.0246 0.2344 0.0206 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12511.01570597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.43733824
PAW double counting = 13659.36443425 -13095.03730128
entropy T*S EENTRO = 0.02512181
eigenvalues EBANDS = -3751.26027709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3186.21490983 eV
energy without entropy = -3186.24003164 energy(sigma->0) = -3186.22328376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.3046467E+04 (-0.1110521E+04)
number of electron 136.0000012 magnetization 9.6587476
augmentation part -6.9400305 magnetization 9.0764722
Broyden mixing:
rms(total) = 0.17843E+01 rms(broyden)= 0.62503E+00
rms(prec ) = 0.63657E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
2.6219 1.2638 0.8721 0.5480 0.5359 0.0246 0.2140 0.0158 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12511.95707863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.22869825
PAW double counting = 13630.98432297 -13073.92907393
entropy T*S EENTRO = -0.00037200
eigenvalues EBANDS = -699.76293940
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74768254 eV
energy without entropy = -139.74731054 energy(sigma->0) = -139.74755854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.8302819E+01 (-0.1349305E+02)
number of electron 136.0000013 magnetization 9.4507509
augmentation part -6.9591694 magnetization 9.1530283
Broyden mixing:
rms(total) = 0.76460E+00 rms(broyden)= 0.69161E+00
rms(prec ) = 0.73002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
2.5767 1.3381 0.8504 0.5702 0.5287 0.0246 0.2508 0.2508 0.0157 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12521.40186771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.28891148
PAW double counting = 13846.43949767 -13296.70005305
entropy T*S EENTRO = -0.00275995
eigenvalues EBANDS = -682.24256337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.05050121 eV
energy without entropy = -148.04774125 energy(sigma->0) = -148.04958122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.8155522E+04 (-0.7511017E+04)
number of electron 136.0000063 magnetization 9.2977004
augmentation part -6.7022979 magnetization 12.5154132
Broyden mixing:
rms(total) = 0.95647E+01 rms(broyden)= 0.93615E+01
rms(prec ) = 0.10164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5878
2.6355 1.3521 0.8433 0.5681 0.5285 0.0246 0.2435 0.2435 0.0157 0.0044
0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12517.48953067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.84799735
PAW double counting = 13739.59035413 -13168.89035139
entropy T*S EENTRO = 0.01079977
eigenvalues EBANDS = -8861.09242946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8303.57299828 eV
energy without entropy = -8303.58379805 energy(sigma->0) = -8303.57659820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) : 0.8159257E+04 (-0.8029973E+03)
number of electron 136.0000012 magnetization 7.5392385
augmentation part -6.7698301 magnetization 7.3440118
Broyden mixing:
rms(total) = 0.17386E+01 rms(broyden)= 0.75087E+00
rms(prec ) = 0.76920E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
3.0497 1.1227 0.7516 0.5298 0.5298 0.5238 0.2608 0.0246 0.1381 0.0157
0.0044 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12518.90527532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.86784366
PAW double counting = 13753.96881151 -13196.68876961
entropy T*S EENTRO = -0.00360729
eigenvalues EBANDS = -692.96586225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.31638993 eV
energy without entropy = -144.31278264 energy(sigma->0) = -144.31518750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.6248796E+01 (-0.4885820E+02)
number of electron 136.0000015 magnetization 7.2063364
augmentation part -6.9137265 magnetization 7.3069375
Broyden mixing:
rms(total) = 0.83466E+00 rms(broyden)= 0.77481E+00
rms(prec ) = 0.79454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5553
3.0274 1.0630 0.7355 0.7355 0.5366 0.5366 0.2518 0.0246 0.1394 0.1394
0.0157 0.0044 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12521.74502341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.35774262
PAW double counting = 14773.93963375 -14216.68913918
entropy T*S EENTRO = 0.01952948
eigenvalues EBANDS = -689.87860083
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.56518611 eV
energy without entropy = -150.58471559 energy(sigma->0) = -150.57169594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.8223028E+02 (-0.3838502E+02)
number of electron 136.0000027 magnetization 6.5149040
augmentation part -6.8592572 magnetization 6.5415865
Broyden mixing:
rms(total) = 0.52246E+01 rms(broyden)= 0.51697E+01
rms(prec ) = 0.54314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5491
3.1198 1.2505 0.6963 0.6963 0.7236 0.5066 0.2338 0.0246 0.1568 0.1568
0.0938 0.0157 0.0090 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12517.18833601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.03289292
PAW double counting = 14780.74842982 -14222.52451213
entropy T*S EENTRO = 0.00183548
eigenvalues EBANDS = -775.94614676
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.79546583 eV
energy without entropy = -232.79730131 energy(sigma->0) = -232.79607765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.8172568E+02 (-0.2456037E+03)
number of electron 136.0000011 magnetization 5.4954869
augmentation part -6.8947549 magnetization 5.5355256
Broyden mixing:
rms(total) = 0.99613E+00 rms(broyden)= 0.74466E+00
rms(prec ) = 0.75959E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5812
3.3251 1.1159 1.1159 1.0577 0.5562 0.5562 0.2648 0.2648 0.0246 0.1606
0.1491 0.0981 0.0157 0.0090 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12514.77680466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.77310432
PAW double counting = 14533.98954101 -13974.89718156
entropy T*S EENTRO = 0.01662478
eigenvalues EBANDS = -698.77501494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.06978299 eV
energy without entropy = -151.08640778 energy(sigma->0) = -151.07532459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1466076E+02 (-0.9329467E+01)
number of electron 136.0000013 magnetization 3.2359032
augmentation part -6.9111264 magnetization 3.3500022
Broyden mixing:
rms(total) = 0.50336E+00 rms(broyden)= 0.48980E+00
rms(prec ) = 0.50970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
4.5592 1.9539 0.8974 0.8974 0.5578 0.5578 0.4801 0.2886 0.2886 0.0246
0.1501 0.1501 0.0982 0.0157 0.0090 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12507.08723514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.68127085
PAW double counting = 14526.31830922 -13968.45183808
entropy T*S EENTRO = 0.02480859
eigenvalues EBANDS = -715.99947300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.73054256 eV
energy without entropy = -165.75535115 energy(sigma->0) = -165.73881209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.3699963E+01 (-0.8987635E+00)
number of electron 136.0000012 magnetization 1.9715349
augmentation part -6.8984948 magnetization 1.9936012
Broyden mixing:
rms(total) = 0.40208E+00 rms(broyden)= 0.40105E+00
rms(prec ) = 0.42539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
5.3332 2.3310 0.7852 0.7852 0.7399 0.7399 0.5006 0.5006 0.2989 0.2989
0.0246 0.1502 0.1502 0.0970 0.0157 0.0090 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12502.89359491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.21589378
PAW double counting = 13920.43316027 -13361.99864508
entropy T*S EENTRO = 0.02640976
eigenvalues EBANDS = -721.92809808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.43050513 eV
energy without entropy = -169.45691489 energy(sigma->0) = -169.43930838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.3773693E+01 (-0.3236631E+00)
number of electron 136.0000011 magnetization 1.5021822
augmentation part -6.8902662 magnetization 1.4585497
Broyden mixing:
rms(total) = 0.39300E+00 rms(broyden)= 0.39278E+00
rms(prec ) = 0.42013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7859
5.4098 2.3691 1.0521 1.0521 0.7511 0.7511 0.6147 0.6147 0.4967 0.2912
0.2912 0.0246 0.1505 0.1505 0.0970 0.0157 0.0044 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12502.36107645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.68742816
PAW double counting = 13298.20465407 -12739.76678953
entropy T*S EENTRO = 0.02640522
eigenvalues EBANDS = -724.76611972
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.20419787 eV
energy without entropy = -173.23060309 energy(sigma->0) = -173.21299961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) : 0.5774024E+00 (-0.2843367E+00)
number of electron 136.0000012 magnetization 1.1922675
augmentation part -6.8951301 magnetization 1.1472216
Broyden mixing:
rms(total) = 0.30921E+00 rms(broyden)= 0.30916E+00
rms(prec ) = 0.33630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7985
5.5592 2.5468 1.1636 1.1636 0.7368 0.7368 0.6066 0.6066 0.5083 0.5083
0.2916 0.2916 0.0246 0.1505 0.1505 0.0970 0.0157 0.0090 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12501.42288654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.44012949
PAW double counting = 12846.24687594 -12287.83859748
entropy T*S EENTRO = 0.02700943
eigenvalues EBANDS = -724.34522400
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.62679546 eV
energy without entropy = -172.65380488 energy(sigma->0) = -172.63579860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.4346009E+02 (-0.2360787E+02)
number of electron 136.0000025 magnetization 1.2197963
augmentation part -6.8843696 magnetization 3.2769576
Broyden mixing:
rms(total) = 0.49853E+01 rms(broyden)= 0.49026E+01
rms(prec ) = 0.51899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
5.5681 2.5545 1.1679 1.1679 0.7341 0.7341 0.6121 0.6121 0.5436 0.5268
0.2914 0.2914 0.0246 0.1505 0.1505 0.0970 0.0157 0.0189 0.0090 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12496.79369782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.89374651
PAW double counting = 12536.08641341 -11977.79661531
entropy T*S EENTRO = -0.02441661
eigenvalues EBANDS = -771.81098342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.08688958 eV
energy without entropy = -216.06247296 energy(sigma->0) = -216.07875071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) : 0.4997036E+02 (-0.2995289E+03)
number of electron 136.0000013 magnetization 0.9603629
augmentation part -6.8882424 magnetization 0.9074656
Broyden mixing:
rms(total) = 0.77074E+00 rms(broyden)= 0.27444E+00
rms(prec ) = 0.29530E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7783
5.8020 2.6530 1.1087 1.1087 0.9741 0.9741 0.6009 0.6009 0.5354 0.5354
0.3950 0.2904 0.2904 0.0246 0.1504 0.1504 0.0970 0.0157 0.0235 0.0044
0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12496.58668268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.78718506
PAW double counting = 12510.93197844 -11952.72366844
entropy T*S EENTRO = 0.02721576
eigenvalues EBANDS = -724.12433953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.11652481 eV
energy without entropy = -166.14374057 energy(sigma->0) = -166.12559673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.2475286E+01 (-0.2059680E+01)
number of electron 136.0000014 magnetization 0.9652900
augmentation part -6.9072007 magnetization 0.9255326
Broyden mixing:
rms(total) = 0.45194E+00 rms(broyden)= 0.42939E+00
rms(prec ) = 0.45919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
5.7940 2.7910 1.0467 1.0467 1.0218 1.0218 0.5452 0.5452 0.5644 0.5415
0.2898 0.2898 0.3101 0.3101 0.0246 0.1504 0.1504 0.0970 0.0157 0.0238
0.0090 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12490.44167339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.12665714
PAW double counting = 12403.68886320 -11846.64877506
entropy T*S EENTRO = 0.02728515
eigenvalues EBANDS = -729.23700985
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.59181039 eV
energy without entropy = -168.61909554 energy(sigma->0) = -168.60090544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1595431E+00 (-0.6539114E+01)
number of electron 136.0000012 magnetization 0.8689898
augmentation part -6.9038213 magnetization 0.8348359
Broyden mixing:
rms(total) = 0.37698E+00 rms(broyden)= 0.37469E+00
rms(prec ) = 0.39156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
6.1948 2.8996 1.3499 1.0564 1.0564 0.9493 0.5937 0.5937 0.6468 0.4816
0.4816 0.3421 0.2923 0.2923 0.1504 0.1504 0.0246 0.0970 0.0709 0.0157
0.0239 0.0090 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12489.92573661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.27439464
PAW double counting = 12391.54051092 -11833.25150367
entropy T*S EENTRO = 0.02727305
eigenvalues EBANDS = -731.01365923
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.75135349 eV
energy without entropy = -168.77862654 energy(sigma->0) = -168.76044451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.5648267E+01 (-0.2334527E+01)
number of electron 136.0000012 magnetization 0.6220954
augmentation part -6.8995220 magnetization 0.5879526
Broyden mixing:
rms(total) = 0.29381E+00 rms(broyden)= 0.29364E+00
rms(prec ) = 0.31602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
6.5357 2.7664 1.6804 1.0358 1.0358 0.8208 0.8208 0.5422 0.5422 0.5864
0.5006 0.4028 0.4028 0.2924 0.2924 0.1504 0.1504 0.0246 0.0970 0.0727
0.0157 0.0239 0.0090 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12485.45613498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.43848635
PAW double counting = 12410.42529856 -11852.14063979
entropy T*S EENTRO = 0.02703555
eigenvalues EBANDS = -740.96285022
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.39962053 eV
energy without entropy = -174.42665609 energy(sigma->0) = -174.40863239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.1057123E+02 (-0.3772582E+01)
number of electron 136.0000008 magnetization 0.5933305
augmentation part -6.8810693 magnetization 0.5485669
Broyden mixing:
rms(total) = 0.81885E+00 rms(broyden)= 0.81733E+00
rms(prec ) = 0.84630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7527
6.5439 2.7862 1.6745 1.0278 1.0278 0.8191 0.8191 0.5180 0.5180 0.5689
0.5033 0.4220 0.4220 0.2923 0.2923 0.1504 0.1504 0.0246 0.0970 0.0157
0.0239 0.0358 0.0044 0.0090 0.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12484.66762803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.51927383
PAW double counting = 12411.57696201 -11853.46528329
entropy T*S EENTRO = 0.02697240
eigenvalues EBANDS = -752.06875331
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.97084736 eV
energy without entropy = -184.99781976 energy(sigma->0) = -184.97983816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.2235499E+03 (-0.2208630E+03)
number of electron 136.0000007 magnetization 0.5901566
augmentation part -6.7974613 magnetization 1.6738205
Broyden mixing:
rms(total) = 0.62312E+01 rms(broyden)= 0.61143E+01
rms(prec ) = 0.64086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
6.5478 2.7812 1.6724 1.0274 1.0274 0.8289 0.8289 0.5158 0.5158 0.5600
0.5100 0.4215 0.4215 0.2924 0.2924 0.1504 0.1504 0.0970 0.0246 0.0722
0.0373 0.0239 0.0157 0.0090 0.0044 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12484.48448849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.51999828
PAW double counting = 12392.72529870 -11835.57143341
entropy T*S EENTRO = -0.02539918
eigenvalues EBANDS = -974.79090493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52076889 eV
energy without entropy = -408.49536972 energy(sigma->0) = -408.51230250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.2510157E+03 (-0.3761436E+03)
number of electron 136.0000014 magnetization 0.6576444
augmentation part -6.8411120 magnetization 0.0013579
Broyden mixing:
rms(total) = 0.10899E+01 rms(broyden)= 0.51463E+00
rms(prec ) = 0.52827E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
6.5313 2.7983 1.6812 1.0247 1.0247 0.8243 0.8243 0.6137 0.5147 0.5147
0.4907 0.4212 0.4212 0.2923 0.2923 0.1504 0.1504 0.0970 0.0246 0.0239
0.0157 0.0702 0.0416 0.0416 0.0090 0.0044 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12484.69614265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.75668229
PAW double counting = 12392.35099086 -11834.73860506
entropy T*S EENTRO = -0.01198633
eigenvalues EBANDS = -727.79880268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.50507144 eV
energy without entropy = -157.49308511 energy(sigma->0) = -157.50107600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.1494034E+02 (-0.3741754E+01)
number of electron 136.0000012 magnetization 0.6550024
augmentation part -6.8854795 magnetization 0.3273993
Broyden mixing:
rms(total) = 0.39036E+00 rms(broyden)= 0.34037E+00
rms(prec ) = 0.35651E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
6.5187 2.8045 1.7005 1.0205 1.0205 0.8223 0.8223 0.6385 0.4962 0.4962
0.4872 0.4294 0.4294 0.2924 0.2924 0.1504 0.1504 0.1228 0.1228 0.0246
0.0970 0.0741 0.0401 0.0157 0.0239 0.0090 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12482.98357481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.23237874
PAW double counting = 12414.55115059 -11856.33972444
entropy T*S EENTRO = 0.00388303
eigenvalues EBANDS = -741.59092337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.44541105 eV
energy without entropy = -172.44929408 energy(sigma->0) = -172.44670539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.3211115E+00 (-0.6161285E+00)
number of electron 136.0000012 magnetization 0.5341240
augmentation part -6.9011939 magnetization 0.5088733
Broyden mixing:
rms(total) = 0.26577E+00 rms(broyden)= 0.26288E+00
rms(prec ) = 0.28111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
6.4943 2.7345 2.0355 1.0136 1.0136 0.8562 0.8562 0.5612 0.5612 0.6253
0.6253 0.5304 0.5304 0.2921 0.2921 0.3053 0.3053 0.1504 0.1504 0.1803
0.0246 0.0970 0.0760 0.0417 0.0157 0.0239 0.0090 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12482.66220966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61580131
PAW double counting = 12431.55581520 -11873.41851485
entropy T*S EENTRO = 0.02657914
eigenvalues EBANDS = -741.79854779
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.76652258 eV
energy without entropy = -172.79310172 energy(sigma->0) = -172.77538230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) : 0.4150902E+01 (-0.4881542E+01)
number of electron 136.0000013 magnetization 0.4971577
augmentation part -6.9123535 magnetization 0.4873983
Broyden mixing:
rms(total) = 0.35982E+00 rms(broyden)= 0.35973E+00
rms(prec ) = 0.37684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6961
6.4915 2.7885 2.1048 1.0505 1.0505 0.7822 0.7822 0.6874 0.6874 0.5558
0.5558 0.4783 0.4783 0.4147 0.4147 0.2913 0.2913 0.1504 0.1504 0.1904
0.1904 0.0246 0.0970 0.0157 0.0239 0.0417 0.0759 0.0090 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12480.66959358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70806245
PAW double counting = 12485.77262729 -11927.63545649
entropy T*S EENTRO = 0.02669299
eigenvalues EBANDS = -739.54798529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.61562084 eV
energy without entropy = -168.64231383 energy(sigma->0) = -168.62451850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.1511321E+05 (-0.1424768E+05)
number of electron 136.0000011 magnetization 0.5761418
augmentation part -6.6700644 magnetization -14.1216983
Broyden mixing:
rms(total) = 0.76711E+01 rms(broyden)= 0.75538E+01
rms(prec ) = 0.78552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
6.4799 2.7798 2.0959 1.0524 1.0524 0.7587 0.7587 0.7100 0.7100 0.5566
0.5566 0.4796 0.4796 0.4158 0.4158 0.2913 0.2913 0.1504 0.1504 0.1917
0.1917 0.0246 0.0970 0.0759 0.0417 0.0157 0.0239 0.0090 0.0019 0.0043
0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12478.94975483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.75213482
PAW double counting = 12515.23064383 -11956.59203189
entropy T*S EENTRO = -0.00742685
eigenvalues EBANDS = -15854.89826670
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15281.82281456 eV
energy without entropy = -15281.81538771 energy(sigma->0) = -15281.82033895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1514177E+05 (-0.4870384E+03)
number of electron 136.0000012 magnetization 0.8336509
augmentation part -6.7465441 magnetization -8.5871337
Broyden mixing:
rms(total) = 0.16047E+01 rms(broyden)= 0.11908E+01
rms(prec ) = 0.12162E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
6.4295 2.8202 2.0929 1.0493 1.0493 0.8666 0.7271 0.7271 0.5563 0.5563
0.5442 0.5442 0.4521 0.4233 0.4233 0.2913 0.2913 0.1504 0.1504 0.1910
0.1910 0.0970 0.0246 0.0759 0.0417 0.0157 0.0239 0.0089 0.0089 0.0090
0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12479.05203191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.30519642
PAW double counting = 12531.55826207 -11973.45272941
entropy T*S EENTRO = -0.00083056
eigenvalues EBANDS = -716.94643160
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.05280114 eV
energy without entropy = -140.05197057 energy(sigma->0) = -140.05252428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2918211E+02 (-0.1501433E+02)
number of electron 136.0000012 magnetization 0.1476643
augmentation part -6.8602591 magnetization -0.2596520
Broyden mixing:
rms(total) = 0.40315E+00 rms(broyden)= 0.34172E+00
rms(prec ) = 0.36179E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
6.5037 2.6600 2.2663 1.0611 1.0611 0.7987 0.7673 0.7673 0.5520 0.5520
0.5985 0.5195 0.4504 0.4504 0.3802 0.2911 0.2911 0.1976 0.1976 0.1504
0.1504 0.0246 0.0970 0.0611 0.0611 0.0759 0.0417 0.0157 0.0239 0.0090
0.0064 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12478.38507940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.27949376
PAW double counting = 12576.66081002 -12018.64499829
entropy T*S EENTRO = -0.00575173
eigenvalues EBANDS = -742.72655193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.23490839 eV
energy without entropy = -169.22915666 energy(sigma->0) = -169.23299115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.4727652E+03 (-0.3982147E+03)
number of electron 136.0000051 magnetization 0.1577505
augmentation part -6.8884136 magnetization 1.9893197
Broyden mixing:
rms(total) = 0.77097E+01 rms(broyden)= 0.75673E+01
rms(prec ) = 0.82524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
6.4983 2.6652 2.2704 1.0569 1.0569 0.8190 0.7621 0.7621 0.5588 0.5588
0.5804 0.5205 0.4343 0.4343 0.3887 0.2910 0.2910 0.1960 0.1960 0.1504
0.1504 0.0970 0.0671 0.0671 0.0246 0.0759 0.0157 0.0239 0.0417 0.0237
0.0090 0.0065 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12476.30426896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74866051
PAW double counting = 12695.37875178 -12134.80370544
entropy T*S EENTRO = -0.01690840
eigenvalues EBANDS = -1219.65145206
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -642.00008690 eV
energy without entropy = -641.98317850 energy(sigma->0) = -641.99445077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.1014564E+06 (-0.4570928E+05)
number of electron 136.0000066 magnetization 0.1656805
augmentation part -6.9523653 magnetization -4.4606361
Broyden mixing:
rms(total) = 0.12512E+02 rms(broyden)= 0.12400E+02
rms(prec ) = 0.13041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
6.4928 2.7287 2.2372 1.0540 1.0540 0.8370 0.7466 0.7466 0.5997 0.5652
0.5652 0.5092 0.4437 0.4437 0.3600 0.2909 0.2909 0.2035 0.2035 0.1504
0.1504 0.0970 0.0246 0.0624 0.0624 0.0759 0.0417 0.0157 0.0239 0.0192
0.0018 0.0090 0.0065 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12477.09289712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.46779406
PAW double counting = 12758.46989177 -12132.08419155
entropy T*S EENTRO = -0.01049230
eigenvalues EBANDS = -102744.31146732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102098.35079389 eV
energy without entropy = -102098.34030159 energy(sigma->0) = -102098.34729646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) : 0.8336749E+05 (-0.1876697E+05)
number of electron 136.0000054 magnetization 0.1485810
augmentation part -6.9575607 magnetization -0.0006799
Broyden mixing:
rms(total) = 0.11679E+02 rms(broyden)= 0.11437E+02
rms(prec ) = 0.12054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
6.4919 2.7332 2.2330 1.0535 1.0535 0.8329 0.7439 0.7439 0.6050 0.5676
0.5676 0.5090 0.4431 0.4431 0.3595 0.2909 0.2909 0.2031 0.2031 0.1504
0.1504 0.0970 0.0621 0.0621 0.0246 0.0759 0.0417 0.0239 0.0157 0.0187
0.0026 0.0002 0.0090 0.0065 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12478.66475280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.97386341
PAW double counting = 12699.73029837 -12141.06071252
entropy T*S EENTRO = -0.01082168
eigenvalues EBANDS = -19313.02372293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18730.85741827 eV
energy without entropy = -18730.84659659 energy(sigma->0) = -18730.85381104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2862
total energy-change (2. order) : 0.1642388E+05 (-0.2036139E+05)
number of electron 136.0000089 magnetization 0.3935382
augmentation part -6.9479610 magnetization -4.4451447
Broyden mixing:
rms(total) = 0.99430E+01 rms(broyden)= 0.97855E+01
rms(prec ) = 0.10511E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5711
6.4853 2.7407 2.2340 1.0541 1.0541 0.8408 0.7506 0.7506 0.5618 0.5618
0.5867 0.5124 0.4417 0.4417 0.3653 0.2909 0.2909 0.2029 0.2029 0.1504
0.1504 0.0970 0.0628 0.0628 0.0759 0.0246 0.0417 0.0239 0.0157 0.0191
0.0055 0.0055 0.0008 0.0090 0.0065 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12478.41553807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.63195691
PAW double counting = 12682.85149365 -12117.25341504
entropy T*S EENTRO = -0.00305551
eigenvalues EBANDS = -2899.67602293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2306.98233811 eV
energy without entropy = -2306.97928260 energy(sigma->0) = -2306.98131960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) : 0.2150580E+04 (-0.1115624E+04)
number of electron 136.0000016 magnetization 0.6775313
augmentation part -6.8603169 magnetization -0.7459384
Broyden mixing:
rms(total) = 0.21920E+01 rms(broyden)= 0.47905E+00
rms(prec ) = 0.49018E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
6.4821 2.6987 2.2816 1.0548 1.0548 0.8865 0.7562 0.7562 0.5696 0.5696
0.5277 0.5277 0.4238 0.4238 0.3712 0.2909 0.2909 0.1989 0.1989 0.1504
0.1504 0.1255 0.1255 0.0970 0.0759 0.0246 0.0447 0.0416 0.0239 0.0157
0.0161 0.0161 0.0009 0.0107 0.0090 0.0063 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12479.13422448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.20480170
PAW double counting = 12694.67202095 -12136.92490492
entropy T*S EENTRO = -0.02471155
eigenvalues EBANDS = -736.93191715
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.40238216 eV
energy without entropy = -156.37767062 energy(sigma->0) = -156.39414498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.1563311E+02 (-0.6338511E+01)
number of electron 136.0000012 magnetization 0.7128558
augmentation part -6.9025523 magnetization 0.3992212
Broyden mixing:
rms(total) = 0.53806E+00 rms(broyden)= 0.32971E+00
rms(prec ) = 0.34676E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
6.4633 2.5611 2.5611 1.0965 1.0965 0.9185 0.6804 0.6310 0.6310 0.6429
0.6429 0.4733 0.4733 0.4873 0.4089 0.4089 0.3321 0.2911 0.2911 0.2662
0.1504 0.1504 0.1588 0.1588 0.0970 0.0246 0.0803 0.0755 0.0417 0.0239
0.0157 0.0144 0.0144 0.0122 0.0009 0.0090 0.0063 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12475.29062206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.07333720
PAW double counting = 12993.86341789 -12436.70493321
entropy T*S EENTRO = 0.00760350
eigenvalues EBANDS = -747.98378035
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.03549474 eV
energy without entropy = -172.04309824 energy(sigma->0) = -172.03802924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.4354575E+01 (-0.7251735E+01)
number of electron 136.0000014 magnetization 0.7054978
augmentation part -6.9214258 magnetization 0.6934509
Broyden mixing:
rms(total) = 0.53847E+00 rms(broyden)= 0.53194E+00
rms(prec ) = 0.54454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5724
6.4727 2.5505 2.5505 1.1290 1.1290 0.8484 0.8484 0.5458 0.5458 0.5956
0.5956 0.5955 0.5955 0.5011 0.4401 0.4401 0.4113 0.2908 0.2908 0.2375
0.2375 0.1504 0.1504 0.1615 0.1615 0.0970 0.0246 0.0781 0.0752 0.0239
0.0157 0.0417 0.0144 0.0144 0.0122 0.0009 0.0090 0.0063 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12472.50540637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95440484
PAW double counting = 12942.18465397 -12384.59859685
entropy T*S EENTRO = 0.02616063
eigenvalues EBANDS = -745.97948306
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.68091984 eV
energy without entropy = -167.70708047 energy(sigma->0) = -167.68964005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.6478765E+01 (-0.3893993E+01)
number of electron 136.0000012 magnetization 0.6735468
augmentation part -6.9096250 magnetization 0.6467516
Broyden mixing:
rms(total) = 0.30357E+00 rms(broyden)= 0.30240E+00
rms(prec ) = 0.32269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5911
6.3948 2.8121 2.8121 1.2030 1.2030 0.8464 0.8464 0.6442 0.6442 0.6925
0.6925 0.6027 0.6027 0.5146 0.4346 0.4346 0.3715 0.3715 0.2911 0.2911
0.2407 0.2407 0.1504 0.1504 0.1622 0.1622 0.0970 0.0246 0.0785 0.0753
0.0239 0.0157 0.0417 0.0144 0.0144 0.0122 0.0009 0.0090 0.0063 0.0043
0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12471.55648762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02286582
PAW double counting = 12963.50671966 -12405.24737794
entropy T*S EENTRO = 0.02574088
eigenvalues EBANDS = -754.01157108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.15968523 eV
energy without entropy = -174.18542611 energy(sigma->0) = -174.16826552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4217250E+01 (-0.7786895E+00)
number of electron 136.0000013 magnetization 0.6838320
augmentation part -6.9182648 magnetization 0.6663201
Broyden mixing:
rms(total) = 0.21968E+00 rms(broyden)= 0.21957E+00
rms(prec ) = 0.22901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6010
6.2398 3.0688 2.7923 1.2848 1.2848 1.0206 0.7453 0.7453 0.7395 0.7395
0.5803 0.5803 0.5120 0.5120 0.5337 0.4977 0.4977 0.3755 0.3755 0.2906
0.2906 0.2434 0.2434 0.1504 0.1504 0.1621 0.1621 0.0970 0.0785 0.0753
0.0246 0.0239 0.0157 0.0417 0.0144 0.0144 0.0122 0.0009 0.0063 0.0043
0.0044 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12471.19969056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06156721
PAW double counting = 12853.34463172 -12294.98509078
entropy T*S EENTRO = 0.02615250
eigenvalues EBANDS = -750.21302725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.94243489 eV
energy without entropy = -169.96858739 energy(sigma->0) = -169.95115239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.7788840E+00 (-0.1178801E+01)
number of electron 136.0000013 magnetization 0.6667051
augmentation part -6.9167733 magnetization 0.6484634
Broyden mixing:
rms(total) = 0.43719E+00 rms(broyden)= 0.43707E+00
rms(prec ) = 0.45048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
6.2082 3.3113 2.7683 1.2358 1.2358 0.9633 0.7911 0.7911 0.8561 0.7186
0.7186 0.5671 0.5671 0.5078 0.5078 0.4995 0.4995 0.3641 0.3641 0.2909
0.2909 0.2791 0.2143 0.2143 0.1504 0.1504 0.1628 0.1628 0.0970 0.0246
0.0785 0.0753 0.0417 0.0239 0.0157 0.0144 0.0144 0.0122 0.0009 0.0090
0.0063 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12470.99327475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06466366
PAW double counting = 12798.35662640 -12240.01014781
entropy T*S EENTRO = 0.02636499
eigenvalues EBANDS = -751.18238076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.72131889 eV
energy without entropy = -170.74768388 energy(sigma->0) = -170.73010722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3242096E+01 (-0.1216032E+01)
number of electron 136.0000012 magnetization 0.6473090
augmentation part -6.9099008 magnetization 0.6238279
Broyden mixing:
rms(total) = 0.28710E+00 rms(broyden)= 0.28691E+00
rms(prec ) = 0.30599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
6.1817 3.4293 2.7147 1.2415 1.2415 1.0876 0.8049 0.8049 0.7949 0.7662
0.7662 0.5480 0.5480 0.5073 0.5073 0.4708 0.4708 0.4179 0.4179 0.3292
0.2910 0.2910 0.2877 0.2144 0.2144 0.1504 0.1504 0.1624 0.1624 0.0970
0.0246 0.0785 0.0753 0.0417 0.0239 0.0157 0.0144 0.0144 0.0122 0.0009
0.0090 0.0063 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12470.89780377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06945846
PAW double counting = 12812.32400812 -12253.95159110
entropy T*S EENTRO = 0.02642820
eigenvalues EBANDS = -754.54115485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.96341517 eV
energy without entropy = -173.98984337 energy(sigma->0) = -173.97222457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.4829140E+00 (-0.1980280E-01)
number of electron 136.0000012 magnetization 0.3786337
augmentation part -6.9086482 magnetization 0.3547408
Broyden mixing:
rms(total) = 0.28770E+00 rms(broyden)= 0.28767E+00
rms(prec ) = 0.30751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5608
6.0540 3.3713 1.8212 1.0006 1.0006 0.8460 0.8460 0.6583 0.6583 0.6722
0.5376 0.5376 0.6044 0.4095 0.4095 0.3695 0.2759 0.3045 0.3045 0.2716
0.2716 0.2053 0.2053 0.1748 0.1748 0.0985 0.0985 0.0576 0.0576 0.0242
0.0380 0.0100 0.0140 0.0140 0.0142 0.0083 0.0007 0.0018 0.0044 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12470.94862588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08131249
PAW double counting = 12762.94078107 -12204.65672312
entropy T*S EENTRO = 0.02654862
eigenvalues EBANDS = -754.87315407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.44632918 eV
energy without entropy = -174.47287780 energy(sigma->0) = -174.45517872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2583
total energy-change (2. order) :-0.1597333E+05 (-0.1488043E+05)
number of electron 136.0033119 magnetization 0.3724748
augmentation part -6.6981262 magnetization -10.8426415
Broyden mixing:
rms(total) = 0.81676E+01 rms(broyden)= 0.80570E+01
rms(prec ) = 0.83598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
6.0671 3.3646 1.8323 1.0011 1.0011 0.8539 0.8539 0.6577 0.6577 0.6304
0.6304 0.5340 0.5340 0.4097 0.4097 0.3709 0.3047 0.3047 0.2813 0.2698
0.2698 0.2057 0.2057 0.1744 0.1744 0.0972 0.0972 0.0576 0.0576 0.0238
0.0394 0.0101 0.0199 0.0130 0.0130 0.0092 0.0008 0.0021 0.0049 0.0049
0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8971.05836900
-Hartree energ DENC = -12468.82422981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11959354
PAW double counting = 12613.79270921 -12056.12490405
entropy T*S EENTRO = -0.00796510
eigenvalues EBANDS = -16729.63575405
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16147.77358066 eV
energy without entropy = -16147.76561555 energy(sigma->0) = -16147.77092562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
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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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