vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.04 17:52:39
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.700 0.503 0.661- 26 2.36
2 0.118 0.497 0.770- 14 1.39 24 1.50 28 1.66 26 2.27
3 0.236 0.301 0.665-
4 0.603 0.097 0.329- 9 1.73 29 2.25 21 2.29 27 2.65
5 0.409 0.642 0.406- 22 2.66
6 0.340 0.970 0.643- 10 1.76
7 0.717 0.819 0.960- 30 2.55
8 0.467 0.314 0.080- 34 0.35 31 2.26
9 0.529 0.151 0.443- 4 1.73 21 1.79
10 0.326 0.928 0.499- 6 1.76 20 2.28 29 2.47
11 0.850 0.251 0.065-
12 0.653 0.875 0.577-
13 0.612 0.337 0.525-
14 0.181 0.523 0.660- 24 0.93 28 1.37 2 1.39 26 1.95
15 0.941 0.484 0.206- 23 2.01
16 0.523 0.345 0.811-
17 0.923 0.722 0.416- 18 1.29 22 1.63
18 0.013 0.717 0.315- 17 1.29 22 2.34
19 0.345 0.016 0.229- 20 1.93 29 2.46
20 0.422 0.931 0.300- 29 1.83 19 1.93 10 2.28
21 0.738 0.131 0.507- 9 1.79 4 2.29
22 0.740 0.683 0.389- 17 1.63 18 2.34 5 2.66
23 0.817 0.473 0.369- 15 2.01
24 0.276 0.528 0.712- 28 0.45 14 0.93 2 1.50 26 2.65
25 0.003 0.676 0.883-
26 0.956 0.569 0.655- 14 1.95 2 2.27 1 2.36 24 2.65
27 0.908 0.034 0.341- 4 2.65
28 0.317 0.525 0.740- 24 0.45 14 1.37 2 1.66
29 0.562 0.988 0.388- 20 1.83 4 2.25 19 2.46 10 2.47
30 0.928 0.839 0.138- 7 2.55
31 0.612 0.377 0.220- 8 2.26
32 0.175 0.384 0.015-
33 0.946 0.167 0.308-
34 0.502 0.325 0.080- 8 0.35
35 0.559 0.480 0.279-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.699590560 0.503343540 0.660619760
0.118060160 0.496518890 0.770338350
0.235823480 0.300640270 0.664858250
0.603319490 0.096843170 0.329266590
0.408977020 0.642450120 0.406470120
0.340385540 0.969818070 0.642589550
0.716526100 0.818857890 0.960404590
0.466505010 0.313667370 0.079557310
0.529116300 0.151316720 0.443487150
0.326335380 0.928432220 0.499028690
0.850094150 0.250998500 0.065484080
0.653363620 0.874955880 0.577045860
0.611718460 0.337314120 0.524530570
0.180771110 0.522616880 0.659656320
0.940675340 0.484295090 0.205986410
0.522934180 0.345165760 0.810910840
0.923345140 0.721814250 0.416203670
0.012989050 0.716744010 0.315356420
0.345242400 0.015719660 0.229207660
0.422097580 0.930759970 0.299600150
0.738341340 0.130574460 0.507464190
0.739960210 0.682695970 0.388640640
0.817318760 0.473114220 0.368758450
0.275947910 0.528256780 0.711520340
0.002719740 0.675580710 0.882641950
0.956030720 0.569429740 0.654952000
0.908455940 0.033775560 0.340774270
0.317498520 0.524772850 0.740463780
0.562314320 0.988150330 0.388473340
0.927699710 0.838797850 0.138043390
0.612365350 0.376789860 0.220171000
0.175335970 0.384122840 0.014884680
0.945777650 0.166941950 0.308178360
0.501690040 0.324637350 0.080322990
0.559449520 0.479876750 0.279499630
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: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 88
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 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 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 = 0.28E-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 20
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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.69959056 0.50334354 0.66061976
0.11806016 0.49651889 0.77033835
0.23582348 0.30064027 0.66485825
0.60331949 0.09684317 0.32926659
0.40897702 0.64245012 0.40647012
0.34038554 0.96981807 0.64258955
0.71652610 0.81885789 0.96040459
0.46650501 0.31366737 0.07955731
0.52911630 0.15131672 0.44348715
0.32633538 0.92843222 0.49902869
0.85009415 0.25099850 0.06548408
0.65336362 0.87495588 0.57704586
0.61171846 0.33731412 0.52453057
0.18077111 0.52261688 0.65965632
0.94067534 0.48429509 0.20598641
0.52293418 0.34516576 0.81091084
0.92334514 0.72181425 0.41620367
0.01298905 0.71674401 0.31535642
0.34524240 0.01571966 0.22920766
0.42209758 0.93075997 0.29960015
0.73834134 0.13057446 0.50746419
0.73996021 0.68269597 0.38864064
0.81731876 0.47311422 0.36875845
0.27594791 0.52825678 0.71152034
0.00271974 0.67558071 0.88264195
0.95603072 0.56942974 0.65495200
0.90845594 0.03377556 0.34077427
0.31749852 0.52477285 0.74046378
0.56231432 0.98815033 0.38847334
0.92769971 0.83879785 0.13804339
0.61236535 0.37678986 0.22017100
0.17533597 0.38412284 0.01488468
0.94577765 0.16694195 0.30817836
0.50169004 0.32463735 0.08032299
0.55944952 0.47987675 0.27949963
position of ions in cartesian coordinates (Angst):
5.36103242 9.89729436 7.15930810
0.90470681 9.76310059 8.34835699
1.80713891 5.91151969 7.20524172
4.62329758 1.90423694 3.56834765
3.13403180 12.63256095 4.40502237
2.60840843 19.06962969 6.96391003
5.49081116 16.10128458 10.40815425
3.57487454 6.16767286 0.86218325
4.05467112 2.97535580 4.80618555
2.50074065 18.25585559 5.40810366
6.51435648 4.93540861 0.70966800
5.00679076 17.20434496 6.25359602
4.68765973 6.63264127 5.68447417
1.38526709 10.27626797 7.14886705
7.20848920 9.52274278 2.23232828
4.00729691 6.78702886 8.78805161
7.07568614 14.19310578 4.51050738
0.09953639 14.09340914 3.41759952
2.64562704 0.30909725 2.48398301
3.23457597 18.30162637 3.24684472
5.65798352 2.56749866 5.49952137
5.67038909 13.42391913 4.21179966
6.26319539 9.30289222 3.99633120
2.11461643 10.38716589 7.71093092
0.02084164 13.28401106 9.56542030
7.32615901 11.19675392 7.09788511
6.96158871 0.66413221 3.69305937
2.43302291 10.31866103 8.02459850
4.30907087 19.43009875 4.20998659
7.10905565 16.49336600 1.49601211
4.69261691 7.40885670 2.38605037
1.34361707 7.55304582 0.16130915
7.24758871 3.28259626 3.33980901
3.84450095 6.38337668 0.87048113
4.28711762 9.43586452 3.02901016
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 271190. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 169027. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1363
Maximum index for augmentation-charges 1050 (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 : 2824
total energy-change (2. order) : 0.1195711E+04 (-0.3892646E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2164.02980486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.87107882
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01025034
eigenvalues EBANDS = -199.69282124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1195.71132456 eV
energy without entropy = 1195.72157490 energy(sigma->0) = 1195.71474134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.6935049E+03 (-0.6671791E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2164.02980486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.87107882
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00921108
eigenvalues EBANDS = -893.19872541
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 502.20645966 eV
energy without entropy = 502.21567074 energy(sigma->0) = 502.20953002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) :-0.1681093E+03 (-0.1640572E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2164.02980486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.87107882
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.07794292
eigenvalues EBANDS = -1061.23927790
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.09717533 eV
energy without entropy = 334.17511825 energy(sigma->0) = 334.12315630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.1443547E+02 (-0.1408403E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2164.02980486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.87107882
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.09168225
eigenvalues EBANDS = -1075.66100566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.66170823 eV
energy without entropy = 319.75339049 energy(sigma->0) = 319.69226898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.8450055E+00 (-0.8381131E+00)
number of electron 135.9999996 magnetization 0.1045355
augmentation part -8.9814774 magnetization 0.0141542
Broyden mixing:
rms(total) = 0.15877E+03 rms(broyden)= 0.15877E+03
rms(prec ) = 0.15882E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2164.02980486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.87107882
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.08693009
eigenvalues EBANDS = -1076.51076335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.81670271 eV
energy without entropy = 318.90363280 energy(sigma->0) = 318.84567941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.7398279E+02 (-0.8525335E+02)
number of electron 135.9999998 magnetization 0.0941310
augmentation part -8.7474154 magnetization 0.0564506
Broyden mixing:
rms(total) = 0.32205E+02 rms(broyden)= 0.32205E+02
rms(prec ) = 0.32462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2490.21235210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.13634356
PAW double counting = 2389036.91047044 -2388481.87309743
entropy T*S EENTRO = 0.00922857
eigenvalues EBANDS = -681.04509212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 392.79949103 eV
energy without entropy = 392.79026245 energy(sigma->0) = 392.79641484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.5316007E+02 (-0.5404284E+02)
number of electron 135.9999996 magnetization 0.0878681
augmentation part -7.7756581 magnetization 0.0349741
Broyden mixing:
rms(total) = 0.31898E+02 rms(broyden)= 0.31898E+02
rms(prec ) = 0.32385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0316
1.4459 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2266.51181997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.45017294
PAW double counting = 2231053.21694127 -2230497.82214593
entropy T*S EENTRO = 0.02290650
eigenvalues EBANDS = -953.96296576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 339.63942041 eV
energy without entropy = 339.61651390 energy(sigma->0) = 339.63178491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.2641774E+02 (-0.1103923E+03)
number of electron 135.9999999 magnetization 0.0802643
augmentation part -7.5217997 magnetization 0.1393975
Broyden mixing:
rms(total) = 0.17646E+02 rms(broyden)= 0.17646E+02
rms(prec ) = 0.18519E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
1.3718 0.5223 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2409.88219831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.99116610
PAW double counting = 3147283.03027836 -3146729.02134413
entropy T*S EENTRO = -0.01709516
eigenvalues EBANDS = -787.20798681
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.05716506 eV
energy without entropy = 366.07426022 energy(sigma->0) = 366.06286345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.6777556E+02 (-0.2716165E+02)
number of electron 135.9999997 magnetization 0.0803681
augmentation part -7.8757718 magnetization 0.0443692
Broyden mixing:
rms(total) = 0.14082E+02 rms(broyden)= 0.14082E+02
rms(prec ) = 0.14135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.3731 0.5302 0.4195 0.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2389.22276944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.41043387
PAW double counting = 3030627.80208408 -3030073.85186895
entropy T*S EENTRO = -0.00261699
eigenvalues EBANDS = -740.62834267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.83272938 eV
energy without entropy = 433.83534637 energy(sigma->0) = 433.83360171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.6124744E+01 (-0.6080347E+01)
number of electron 135.9999998 magnetization 0.0813873
augmentation part -8.1086576 magnetization 0.0493675
Broyden mixing:
rms(total) = 0.16513E+02 rms(broyden)= 0.16513E+02
rms(prec ) = 0.16549E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4973
1.3129 0.5177 0.3845 0.1861 0.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2391.27483630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.36201077
PAW double counting = 3030310.17778418 -3029756.24895181
entropy T*S EENTRO = -0.02476609
eigenvalues EBANDS = -744.70591081
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.70798562 eV
energy without entropy = 427.73275171 energy(sigma->0) = 427.71624098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.4578045E+00 (-0.4255737E+00)
number of electron 135.9999998 magnetization 0.0812895
augmentation part -8.1334717 magnetization 0.0580809
Broyden mixing:
rms(total) = 0.17868E+02 rms(broyden)= 0.17868E+02
rms(prec ) = 0.17897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
1.2881 0.2734 0.5357 0.4020 0.2681 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2387.53353400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.56898377
PAW double counting = 2935857.30947676 -2935303.27904072
entropy T*S EENTRO = -0.01083289
eigenvalues EBANDS = -748.81358151
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.25018110 eV
energy without entropy = 427.26101399 energy(sigma->0) = 427.25379206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) :-0.7182825E+00 (-0.1783326E+00)
number of electron 135.9999998 magnetization 0.0839556
augmentation part -8.1295575 magnetization 0.0625758
Broyden mixing:
rms(total) = 0.19396E+02 rms(broyden)= 0.19396E+02
rms(prec ) = 0.19432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
1.2025 0.4357 0.4357 0.7566 0.7566 0.4790 0.4790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2386.51221243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.68590723
PAW double counting = 2853613.16849656 -2853059.06368463
entropy T*S EENTRO = -0.01561998
eigenvalues EBANDS = -750.50585087
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.53189863 eV
energy without entropy = 426.54751861 energy(sigma->0) = 426.53710529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1512299E+02 (-0.4710922E+01)
number of electron 135.9999997 magnetization 0.1199374
augmentation part -7.9582145 magnetization -0.1216540
Broyden mixing:
rms(total) = 0.16333E+02 rms(broyden)= 0.16333E+02
rms(prec ) = 0.16613E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
1.2856 1.2856 1.0016 0.4250 0.4250 0.6492 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2416.75991069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.99332282
PAW double counting = 4070218.29306080 -4069665.18067486
entropy T*S EENTRO = -0.01978416
eigenvalues EBANDS = -736.07713883
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.40890667 eV
energy without entropy = 411.42869082 energy(sigma->0) = 411.41550138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.4207200E+01 (-0.7329409E+01)
number of electron 135.9999998 magnetization 0.0902976
augmentation part -7.8214979 magnetization 0.8033532
Broyden mixing:
rms(total) = 0.41087E+02 rms(broyden)= 0.41087E+02
rms(prec ) = 0.41206E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
1.8245 1.8245 0.9276 0.4078 0.4078 0.5392 0.4951 0.3758 0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2452.49439581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.92509314
PAW double counting = 5394425.06843455 -5393872.81492124
entropy T*S EENTRO = -0.04685303
eigenvalues EBANDS = -705.73214234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.20170621 eV
energy without entropy = 407.24855924 energy(sigma->0) = 407.21732389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1947698E+01 (-0.1951130E+01)
number of electron 135.9999999 magnetization 0.0579273
augmentation part -7.7683790 magnetization 0.6626446
Broyden mixing:
rms(total) = 0.50468E+02 rms(broyden)= 0.50468E+02
rms(prec ) = 0.50533E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
2.0549 2.0549 0.9364 0.4035 0.4035 0.4992 0.4992 0.4241 0.4241 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2461.92834805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.08157183
PAW double counting = 5934385.50616175 -5933833.59841043
entropy T*S EENTRO = -0.00114616
eigenvalues EBANDS = -698.78935452
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.25400799 eV
energy without entropy = 405.25515415 energy(sigma->0) = 405.25439004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.1532846E+02 (-0.3412399E+01)
number of electron 135.9999997 magnetization 0.0516395
augmentation part -7.6707518 magnetization 1.6610270
Broyden mixing:
rms(total) = 0.59617E+02 rms(broyden)= 0.59617E+02
rms(prec ) = 0.59730E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7407
2.0853 2.0853 0.9418 0.4031 0.4031 0.4308 0.4308 0.4946 0.4946 0.3191
0.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2474.29572773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.47340612
PAW double counting = 6625218.29772776 -6624666.77681416
entropy T*S EENTRO = -0.00030116
eigenvalues EBANDS = -702.97260324
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.92555258 eV
energy without entropy = 389.92585374 energy(sigma->0) = 389.92565297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.4157486E+00 (-0.2482190E+00)
number of electron 135.9999998 magnetization 0.1002141
augmentation part -7.6467282 magnetization 1.7315948
Broyden mixing:
rms(total) = 0.60966E+02 rms(broyden)= 0.60966E+02
rms(prec ) = 0.61078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6962
1.8911 1.8911 0.8917 0.4762 0.4076 0.4076 0.5575 0.5575 0.4310 0.4310
0.3068 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2475.07112538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.29510473
PAW double counting = 6661891.97286187 -6661340.47732340
entropy T*S EENTRO = -0.00386638
eigenvalues EBANDS = -702.76231521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.50980399 eV
energy without entropy = 389.51367037 energy(sigma->0) = 389.51109278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.4959245E+01 (-0.3508982E+00)
number of electron 135.9999997 magnetization 0.1877752
augmentation part -7.6782257 magnetization 1.4435112
Broyden mixing:
rms(total) = 0.57544E+02 rms(broyden)= 0.57544E+02
rms(prec ) = 0.57656E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
1.8828 1.8828 0.9643 0.8272 0.4079 0.4079 0.5322 0.5322 0.4877 0.4877
0.3195 0.1967 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2471.48255889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.38882955
PAW double counting = 6254357.56448601 -6253805.75792217
entropy T*S EENTRO = 0.01970254
eigenvalues EBANDS = -700.63250606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 394.46904911 eV
energy without entropy = 394.44934657 energy(sigma->0) = 394.46248160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) : 0.7436291E+01 (-0.4214287E+00)
number of electron 135.9999997 magnetization 0.3984154
augmentation part -7.7663398 magnetization 0.6400449
Broyden mixing:
rms(total) = 0.52452E+02 rms(broyden)= 0.52452E+02
rms(prec ) = 0.52557E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
1.9202 1.9202 1.2862 0.8258 0.4077 0.4077 0.5467 0.5467 0.4560 0.4560
0.3153 0.2991 0.2991 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2458.87717696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.42575956
PAW double counting = 5751371.79966565 -5750819.54049838
entropy T*S EENTRO = 0.00971786
eigenvalues EBANDS = -705.20728619
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 401.90533963 eV
energy without entropy = 401.89562178 energy(sigma->0) = 401.90210035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) : 0.4473643E+01 (-0.4642632E+00)
number of electron 135.9999997 magnetization 0.5897451
augmentation part -7.8158130 magnetization -0.4682455
Broyden mixing:
rms(total) = 0.47806E+02 rms(broyden)= 0.47806E+02
rms(prec ) = 0.47901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
1.9180 1.9180 1.2297 0.8237 0.4078 0.4078 0.5479 0.5479 0.4569 0.4569
0.3151 0.2994 0.2994 0.1730 0.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2447.93154971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.12924145
PAW double counting = 5347849.88994304 -5347297.21249173
entropy T*S EENTRO = 0.00355259
eigenvalues EBANDS = -711.38790752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.37898245 eV
energy without entropy = 406.37542986 energy(sigma->0) = 406.37779825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.2918895E+01 (-0.2271395E+00)
number of electron 135.9999998 magnetization 0.2616845
augmentation part -7.8471072 magnetization -1.3295423
Broyden mixing:
rms(total) = 0.45176E+02 rms(broyden)= 0.45176E+02
rms(prec ) = 0.45265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
1.8583 1.8583 1.3164 1.3164 0.4088 0.4088 0.7913 0.5748 0.5748 0.4461
0.4461 0.4416 0.4416 0.3325 0.2638 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2439.61375722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.32182162
PAW double counting = 5084472.70881035 -5083919.73065422
entropy T*S EENTRO = 0.00663598
eigenvalues EBANDS = -716.89801278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.29787771 eV
energy without entropy = 409.29124173 energy(sigma->0) = 409.29566571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.5419104E+01 (-0.3346804E+00)
number of electron 135.9999998 magnetization 0.0441304
augmentation part -7.7883598 magnetization -0.6146451
Broyden mixing:
rms(total) = 0.49505E+02 rms(broyden)= 0.49505E+02
rms(prec ) = 0.49603E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7837
1.9626 1.9626 1.7622 1.7622 0.4089 0.4089 0.7997 0.5418 0.5418 0.5447
0.5447 0.4724 0.4724 0.3225 0.3225 0.2993 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2455.92387017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.70220264
PAW double counting = 5609092.57503792 -5608540.12230819
entropy T*S EENTRO = 0.00077581
eigenvalues EBANDS = -706.09533652
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.87877343 eV
energy without entropy = 403.87799762 energy(sigma->0) = 403.87851483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.1805048E+01 (-0.4364431E+00)
number of electron 135.9999997 magnetization -0.6198849
augmentation part -7.7622455 magnetization -0.3669410
Broyden mixing:
rms(total) = 0.52378E+02 rms(broyden)= 0.52378E+02
rms(prec ) = 0.52476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7931
2.1620 2.1620 1.7947 1.7947 0.4090 0.4090 0.7927 0.6373 0.6373 0.5667
0.5667 0.4285 0.4285 0.3432 0.3432 0.3283 0.2762 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2462.96595159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.12657124
PAW double counting = 5841473.53605586 -5840921.28572762
entropy T*S EENTRO = 0.00638991
eigenvalues EBANDS = -701.23714689
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.07372566 eV
energy without entropy = 402.06733575 energy(sigma->0) = 402.07159569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) : 0.2954518E+02 (-0.9366315E+01)
number of electron 135.9999998 magnetization -1.5962080
augmentation part -7.8023670 magnetization -1.1416843
Broyden mixing:
rms(total) = 0.47940E+02 rms(broyden)= 0.47940E+02
rms(prec ) = 0.48009E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
2.7675 2.7675 1.8747 1.8747 0.8021 0.8021 0.4090 0.4090 0.7979 0.6394
0.5352 0.5352 0.3962 0.3962 0.4244 0.3706 0.3706 0.2894 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2461.92057954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.93011831
PAW double counting = 5402833.96175469 -5402281.41987226
entropy T*S EENTRO = 0.02134733
eigenvalues EBANDS = -685.24030202
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.61890710 eV
energy without entropy = 431.59755977 energy(sigma->0) = 431.61179132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.1021549E+01 (-0.6170963E+03)
number of electron 135.9999998 magnetization -1.5912129
augmentation part -8.7895690 magnetization -0.9078562
Broyden mixing:
rms(total) = 0.47945E+03 rms(broyden)= 0.47945E+03
rms(prec ) = 0.47945E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
2.7736 2.7736 1.8724 1.8724 0.8037 0.8037 0.4090 0.4090 0.7942 0.6423
0.5378 0.5378 0.3963 0.3963 0.4221 0.3714 0.3714 0.2894 0.1942 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2476.72880348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.22319430
PAW double counting = 5474270.67708325 -5473622.32767498
entropy T*S EENTRO = -0.01133511
eigenvalues EBANDS = -781.89229677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.64045583 eV
energy without entropy = 432.65179094 energy(sigma->0) = 432.64423420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.8248236E+04 (-0.7883574E+04)
number of electron 135.9999999 magnetization -1.5869567
augmentation part -7.2381818 magnetization 17.3479689
Broyden mixing:
rms(total) = 0.75116E+03 rms(broyden)= 0.75116E+03
rms(prec ) = 0.75117E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7939
2.7760 2.7760 1.8706 1.8706 0.8042 0.8042 0.4090 0.4090 0.7939 0.6423
0.5372 0.5372 0.3963 0.3963 0.4233 0.3711 0.3711 0.2894 0.1942 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2476.61143555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.49459382
PAW double counting = 5472008.01803516 -5471527.46498323
entropy T*S EENTRO = -0.04860485
eigenvalues EBANDS = -8864.14110979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7815.59601486 eV
energy without entropy = -7815.54741001 energy(sigma->0) = -7815.57981324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.7732489E+04 (-0.3810455E+04)
number of electron 135.9999998 magnetization -1.4874690
augmentation part -7.3286554 magnetization 12.0258792
Broyden mixing:
rms(total) = 0.87588E+03 rms(broyden)= 0.87588E+03
rms(prec ) = 0.87588E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
2.7868 2.7868 1.8766 1.8766 0.8096 0.8096 0.4090 0.4090 0.7906 0.6453
0.5366 0.5366 0.3960 0.3960 0.4224 0.3723 0.3723 0.2892 0.1942 0.0023
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2476.60841615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.27439623
PAW double counting = 5470697.80756447 -5470254.81604844
entropy T*S EENTRO = 0.02331707
eigenvalues EBANDS = -16565.36387124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15548.08517331 eV
energy without entropy = -15548.10849038 energy(sigma->0) = -15548.09294566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.1603157E+05 (-0.4473606E+03)
number of electron 135.9999998 magnetization -2.9981617
augmentation part -7.7718900 magnetization 8.0606612
Broyden mixing:
rms(total) = 0.47605E+02 rms(broyden)= 0.47597E+02
rms(prec ) = 0.47646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.7830 2.7830 1.8772 1.8772 0.8095 0.8095 0.4090 0.4090 0.7843 0.6488
0.5367 0.5367 0.3937 0.3937 0.4238 0.3716 0.3716 0.2892 0.1942 0.0100
0.0100 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2475.87448208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.27571868
PAW double counting = 5462168.82506068 -5461616.18883513
entropy T*S EENTRO = 0.04378672
eigenvalues EBANDS = -649.19665170
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 483.47983703 eV
energy without entropy = 483.43605031 energy(sigma->0) = 483.46524146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.3478636E+02 (-0.1221573E+02)
number of electron 135.9999997 magnetization -3.2811043
augmentation part -7.6631146 magnetization 1.6724331
Broyden mixing:
rms(total) = 0.58553E+02 rms(broyden)= 0.58552E+02
rms(prec ) = 0.58616E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7287
2.6279 2.6279 1.8835 1.8835 0.8644 0.8644 0.4090 0.4090 0.7787 0.5187
0.5187 0.6607 0.4700 0.4700 0.4162 0.4162 0.4051 0.3863 0.3863 0.2894
0.1942 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2507.04755940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.45688295
PAW double counting = 6827743.22522888 -6827189.16434260
entropy T*S EENTRO = -0.02367249
eigenvalues EBANDS = -646.98597524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.69347342 eV
energy without entropy = 448.71714591 energy(sigma->0) = 448.70136425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.7268867E+01 (-0.4473803E+01)
number of electron 135.9999997 magnetization -3.6383234
augmentation part -7.6860515 magnetization -1.1615135
Broyden mixing:
rms(total) = 0.56359E+02 rms(broyden)= 0.56359E+02
rms(prec ) = 0.56429E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
2.6602 2.6602 1.8683 1.8683 0.9950 0.9950 0.6578 0.6578 0.8282 0.8282
0.4090 0.4090 0.4699 0.4699 0.4674 0.4674 0.4804 0.3960 0.3960 0.3492
0.2895 0.1942 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2506.98193391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.76384300
PAW double counting = 6504040.46375135 -6503489.86877886
entropy T*S EENTRO = -0.00723326
eigenvalues EBANDS = -647.56403273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 441.42460680 eV
energy without entropy = 441.43184006 energy(sigma->0) = 441.42701789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.2345778E+02 (-0.3306599E+01)
number of electron 135.9999995 magnetization -3.8976003
augmentation part -7.8990862 magnetization -1.6236221
Broyden mixing:
rms(total) = 0.49685E+02 rms(broyden)= 0.49685E+02
rms(prec ) = 0.49735E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
2.7259 2.7259 1.7478 1.7478 1.0164 1.0164 1.0627 0.6449 0.6449 0.4090
0.4090 0.8056 0.5492 0.5492 0.4337 0.4337 0.3993 0.3993 0.4233 0.4233
0.2901 0.3236 0.1942 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2505.29653353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.20146275
PAW double counting = 5802411.86662245 -5801860.94986749
entropy T*S EENTRO = -0.01755683
eigenvalues EBANDS = -636.66549425
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 464.88238481 eV
energy without entropy = 464.89994164 energy(sigma->0) = 464.88823709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) : 0.4162127E+01 (-0.5559305E+00)
number of electron 135.9999996 magnetization -4.3845201
augmentation part -7.8870403 magnetization -2.2688643
Broyden mixing:
rms(total) = 0.46581E+02 rms(broyden)= 0.46581E+02
rms(prec ) = 0.46630E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
2.7230 2.7230 1.8986 1.8986 1.2544 0.9200 0.9200 0.7014 0.7014 0.4090
0.4090 0.7142 0.6344 0.6344 0.4305 0.4305 0.4369 0.4369 0.3981 0.3981
0.3833 0.3619 0.2897 0.1942 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2503.82386810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.24988014
PAW double counting = 5695829.54990812 -5695278.80176281
entropy T*S EENTRO = -0.01910495
eigenvalues EBANDS = -636.75745738
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.04451195 eV
energy without entropy = 469.06361690 energy(sigma->0) = 469.05088026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.1009476E+02 (-0.3708324E+00)
number of electron 135.9999995 magnetization -4.5412587
augmentation part -7.8691046 magnetization -2.4707192
Broyden mixing:
rms(total) = 0.47556E+02 rms(broyden)= 0.47556E+02
rms(prec ) = 0.47604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7570
2.6222 2.6222 2.0475 2.0475 1.2525 0.9947 0.9947 0.7167 0.7167 0.4090
0.4090 0.6959 0.6634 0.6634 0.4931 0.4931 0.4524 0.4524 0.3944 0.3944
0.4191 0.4191 0.3304 0.2900 0.1942 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2516.44754220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.54252277
PAW double counting = 5875126.87555902 -5874576.96116847
entropy T*S EENTRO = -0.01319749
eigenvalues EBANDS = -623.91853771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 479.13926762 eV
energy without entropy = 479.15246511 energy(sigma->0) = 479.14366678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.6293832E+00 (-0.3240650E+00)
number of electron 135.9999995 magnetization -4.3757504
augmentation part -7.9062094 magnetization -1.9250376
Broyden mixing:
rms(total) = 0.49198E+02 rms(broyden)= 0.49198E+02
rms(prec ) = 0.49245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7428
2.6093 2.6093 2.0882 2.0882 1.2793 1.0158 1.0158 0.6986 0.6986 0.4090
0.4090 0.6522 0.6522 0.6988 0.5237 0.5237 0.4420 0.4420 0.3936 0.3936
0.4090 0.4090 0.1942 0.3174 0.2916 0.2679 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2527.55270199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.72325973
PAW double counting = 6062793.25910705 -6062243.29243912
entropy T*S EENTRO = -0.00437405
eigenvalues EBANDS = -614.32312500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.50988439 eV
energy without entropy = 478.51425843 energy(sigma->0) = 478.51134240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.4863008E+01 (-0.1462457E+00)
number of electron 135.9999995 magnetization -3.8747388
augmentation part -7.8740628 magnetization -1.1175307
Broyden mixing:
rms(total) = 0.49749E+02 rms(broyden)= 0.49749E+02
rms(prec ) = 0.49794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
2.6156 2.6156 2.2217 2.2217 1.2925 0.9742 0.9742 0.6736 0.6736 0.4090
0.4090 0.6736 0.6736 0.6964 0.6056 0.6056 0.4396 0.4396 0.4807 0.4807
0.4417 0.4417 0.3972 0.3972 0.3375 0.2898 0.1942 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2527.62712524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.79450609
PAW double counting = 6078012.48087748 -6077461.59629790
entropy T*S EENTRO = 0.00271026
eigenvalues EBANDS = -614.96545946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.64687627 eV
energy without entropy = 473.64416601 energy(sigma->0) = 473.64597285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.1059407E+02 (-0.6025278E+00)
number of electron 135.9999995 magnetization -3.0220179
augmentation part -7.9224758 magnetization 0.2624665
Broyden mixing:
rms(total) = 0.45537E+02 rms(broyden)= 0.45537E+02
rms(prec ) = 0.45573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7871
2.7752 2.7752 2.3945 2.3945 1.3383 1.0510 1.0510 0.7086 0.7086 0.7774
0.7774 0.4090 0.4090 0.7034 0.6723 0.6723 0.5095 0.5095 0.4435 0.4435
0.4659 0.3977 0.3977 0.3906 0.3906 0.3416 0.2898 0.1942 0.0079 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2517.78180926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.04312543
PAW double counting = 5626236.33218882 -5625685.68366894
entropy T*S EENTRO = 0.00560651
eigenvalues EBANDS = -621.92306044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.05280847 eV
energy without entropy = 463.04720196 energy(sigma->0) = 463.05093963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) :-0.3233066E+02 (-0.8570080E+01)
number of electron 135.9999997 magnetization -2.7782510
augmentation part -8.1047042 magnetization -0.1894701
Broyden mixing:
rms(total) = 0.35477E+02 rms(broyden)= 0.35477E+02
rms(prec ) = 0.35509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
2.8230 2.8230 2.3725 2.3725 1.2860 1.0767 1.0767 0.7069 0.7069 0.7687
0.7687 0.4090 0.4090 0.7122 0.7122 0.7134 0.5012 0.5012 0.4459 0.4459
0.4684 0.3959 0.3959 0.1942 0.3740 0.2899 0.3356 0.3389 0.3389 0.0079
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2500.30550131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.55392291
PAW double counting = 4802328.16191830 -4801776.25102343
entropy T*S EENTRO = 0.02242793
eigenvalues EBANDS = -643.49842910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.72214669 eV
energy without entropy = 430.69971876 energy(sigma->0) = 430.71467072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.5871539E+00 (-0.2706716E+01)
number of electron 135.9999997 magnetization -2.4985344
augmentation part -8.1297022 magnetization -0.9445524
Broyden mixing:
rms(total) = 0.31112E+02 rms(broyden)= 0.31112E+02
rms(prec ) = 0.31148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
2.9293 2.9293 2.2948 2.2948 1.0966 1.0966 1.2521 0.8477 0.8477 0.7050
0.7050 0.4090 0.4090 0.7127 0.7127 0.7134 0.4977 0.4977 0.4499 0.4499
0.3712 0.3712 0.4584 0.3977 0.3977 0.3895 0.3895 0.3425 0.2898 0.1942
0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2493.20510900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.84379473
PAW double counting = 4564262.53333065 -4563710.37956490
entropy T*S EENTRO = 0.03385432
eigenvalues EBANDS = -650.15040074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.13499281 eV
energy without entropy = 430.10113849 energy(sigma->0) = 430.12370804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) : 0.4128130E+01 (-0.7789721E+00)
number of electron 135.9999998 magnetization -2.4577082
augmentation part -8.4075535 magnetization -1.0449425
Broyden mixing:
rms(total) = 0.26747E+02 rms(broyden)= 0.26747E+02
rms(prec ) = 0.26778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.9343 2.9343 2.2854 2.2854 1.0950 1.0950 1.2598 0.8482 0.8482 0.7045
0.7045 0.4090 0.4090 0.7161 0.7161 0.7156 0.4974 0.4974 0.4493 0.4493
0.3683 0.3683 0.4585 0.3975 0.3975 0.3878 0.3878 0.3426 0.2898 0.1942
0.0441 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2485.84544660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.96457915
PAW double counting = 4265012.21541801 -4264459.83954475
entropy T*S EENTRO = 0.00288495
eigenvalues EBANDS = -653.45228694
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.26312274 eV
energy without entropy = 434.26023780 energy(sigma->0) = 434.26216109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.3783863E+00 (-0.1407866E+00)
number of electron 135.9999998 magnetization -2.2803904
augmentation part -8.2724518 magnetization -0.9980624
Broyden mixing:
rms(total) = 0.25549E+02 rms(broyden)= 0.25549E+02
rms(prec ) = 0.25579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
3.0129 3.0129 2.0480 2.0480 0.9841 0.9841 1.1320 0.9732 0.9732 0.6780
0.6780 0.7577 0.7577 0.4090 0.4090 0.7581 0.5340 0.5340 0.4923 0.4923
0.4493 0.4493 0.4374 0.4001 0.4001 0.3886 0.3886 0.3757 0.2898 0.3374
0.1942 0.1455 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2484.54043318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.04453966
PAW double counting = 4261852.39701876 -4261300.01116595
entropy T*S EENTRO = 0.02595648
eigenvalues EBANDS = -654.33200464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.64150902 eV
energy without entropy = 434.61555254 energy(sigma->0) = 434.63285686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2039448E+01 (-0.7893452E+00)
number of electron 135.9999998 magnetization -2.2515222
augmentation part -8.5856056 magnetization -1.6449152
Broyden mixing:
rms(total) = 0.23263E+02 rms(broyden)= 0.23263E+02
rms(prec ) = 0.23295E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
3.0163 3.0163 2.0089 2.0089 1.1205 0.9655 0.9655 0.9050 0.9050 0.7618
0.7618 0.7739 0.6796 0.6796 0.6242 0.6242 0.4090 0.4090 0.4921 0.4921
0.4493 0.4493 0.4405 0.3940 0.3940 0.1942 0.3675 0.3675 0.3454 0.2898
0.3388 0.3388 0.0720 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2480.33565984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.30044575
PAW double counting = 4125596.88299665 -4125044.39224027
entropy T*S EENTRO = 0.01247336
eigenvalues EBANDS = -656.33284443
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.68095695 eV
energy without entropy = 436.66848359 energy(sigma->0) = 436.67679916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.6182508E-01 (-0.1817069E+00)
number of electron 135.9999998 magnetization -2.2467671
augmentation part -8.5115976 magnetization -2.1135910
Broyden mixing:
rms(total) = 0.21845E+02 rms(broyden)= 0.21845E+02
rms(prec ) = 0.21871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
3.0462 3.0462 1.9547 1.9547 1.0504 1.0504 0.9282 0.9282 1.0324 0.8121
0.7761 0.7761 0.6732 0.6732 0.6622 0.6622 0.4090 0.4090 0.4904 0.4904
0.4455 0.4455 0.4443 0.4000 0.4000 0.3949 0.3949 0.3858 0.3858 0.3425
0.2898 0.1942 0.2345 0.0892 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2478.48550816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.64405963
PAW double counting = 4105798.01258139 -4105245.50786095
entropy T*S EENTRO = 0.01303419
eigenvalues EBANDS = -657.91573218
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.61913187 eV
energy without entropy = 436.60609768 energy(sigma->0) = 436.61478714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.6484665E+00 (-0.5767123E-01)
number of electron 135.9999998 magnetization -2.2507348
augmentation part -8.5401966 magnetization -1.5417973
Broyden mixing:
rms(total) = 0.20910E+02 rms(broyden)= 0.20910E+02
rms(prec ) = 0.20938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
3.0457 3.0457 1.7644 1.7644 1.2321 1.1061 1.1061 0.8835 0.8835 0.8662
0.8662 0.7068 0.7068 0.4090 0.4090 0.7826 0.6805 0.6805 0.4671 0.4671
0.4887 0.4887 0.4462 0.4462 0.4004 0.4004 0.4022 0.4022 0.4168 0.4137
0.3412 0.2898 0.1942 0.2748 0.0918 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2477.09899267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.50904798
PAW double counting = 4056182.17602947 -4055629.62800326
entropy T*S EENTRO = -0.00716943
eigenvalues EBANDS = -658.81189501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.26759835 eV
energy without entropy = 437.27476777 energy(sigma->0) = 437.26998815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.1394062E+00 (-0.9086757E-01)
number of electron 135.9999997 magnetization -2.2088034
augmentation part -8.5220324 magnetization -1.1818890
Broyden mixing:
rms(total) = 0.21055E+02 rms(broyden)= 0.21055E+02
rms(prec ) = 0.21081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
3.0484 3.0484 1.7628 1.7628 1.2399 1.1268 1.1268 0.8932 0.8932 0.8753
0.8753 0.7075 0.7075 0.4090 0.4090 0.7756 0.6788 0.6788 0.2652 0.4636
0.4636 0.4900 0.4900 0.4472 0.4472 0.4006 0.4006 0.4012 0.4012 0.4282
0.3952 0.3409 0.2898 0.1942 0.1058 0.0902 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2477.63840466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.42848960
PAW double counting = 4089354.17903526 -4088801.66611201
entropy T*S EENTRO = 0.00535525
eigenvalues EBANDS = -658.19105687
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.40700459 eV
energy without entropy = 437.40164933 energy(sigma->0) = 437.40521950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.4939916E+00 (-0.5448627E-01)
number of electron 135.9999997 magnetization -1.9606326
augmentation part -8.4825725 magnetization -0.8891231
Broyden mixing:
rms(total) = 0.21021E+02 rms(broyden)= 0.21021E+02
rms(prec ) = 0.21044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
3.0972 3.0972 1.9193 1.9193 1.1094 1.1094 0.9636 0.9636 1.1462 0.8776
0.8776 0.6993 0.6993 0.7488 0.7488 0.4090 0.4090 0.7807 0.5794 0.5794
0.5256 0.5256 0.4372 0.4372 0.4575 0.4575 0.4000 0.4000 0.4077 0.4077
0.4224 0.4224 0.3420 0.2898 0.1942 0.2391 0.0916 0.0079 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2477.10812485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.30388403
PAW double counting = 4102644.59365419 -4102092.08756392
entropy T*S EENTRO = 0.00652328
eigenvalues EBANDS = -658.34628572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.90099618 eV
energy without entropy = 437.89447290 energy(sigma->0) = 437.89882175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.4177522E+01 (-0.6148052E+00)
number of electron 135.9999998 magnetization -1.8374889
augmentation part -8.6332380 magnetization -0.8673131
Broyden mixing:
rms(total) = 0.18527E+02 rms(broyden)= 0.18527E+02
rms(prec ) = 0.18556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7485
3.1539 3.1539 1.9468 1.9468 1.1800 1.1800 1.1765 1.1765 1.2203 0.9502
0.9502 0.6963 0.6963 0.7976 0.7976 0.4090 0.4090 0.7170 0.5536 0.5536
0.5878 0.5878 0.4394 0.4394 0.4748 0.4748 0.4017 0.4017 0.4135 0.4135
0.4271 0.3983 0.3983 0.2898 0.3427 0.1942 0.2392 0.0916 0.0079 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2472.77582254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.67169100
PAW double counting = 3959447.12124378 -3958894.52669053
entropy T*S EENTRO = 0.01951027
eigenvalues EBANDS = -660.23470890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 442.07851830 eV
energy without entropy = 442.05900803 energy(sigma->0) = 442.07201487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) : 0.2233297E+01 (-0.4045803E+00)
number of electron 135.9999998 magnetization -1.8552681
augmentation part -8.5873090 magnetization -0.7775636
Broyden mixing:
rms(total) = 0.16081E+02 rms(broyden)= 0.16081E+02
rms(prec ) = 0.16106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7357
3.1568 3.1568 1.9252 1.9252 1.2165 1.2165 1.1671 1.1671 1.2266 0.9924
0.9924 0.6960 0.6960 0.7755 0.7755 0.4090 0.4090 0.7248 0.5548 0.5548
0.5986 0.5986 0.2391 0.4398 0.4398 0.4760 0.4760 0.4022 0.4022 0.4095
0.4095 0.4207 0.3841 0.3841 0.2898 0.3437 0.1942 0.0916 0.1550 0.0079
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -490.94111047
-Hartree energ DENC = -2471.07598438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.83082302
PAW double counting = 3910267.98885384 -3909715.36959499
entropy T*S EENTRO = 0.01963229
eigenvalues EBANDS = -660.56694523
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 444.31181574 eV
energy without entropy = 444.29218345 energy(sigma->0) = 444.30527164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------