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 2024.09.01 12:13:09
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 0.932 0.531 0.110- 19 2.31 14 2.40 3 2.42
2 0.851 0.235 0.426- 4 2.34 13 2.38 20 2.43
3 0.138 0.450 0.196- 8 2.30 17 2.35 7 2.38 1 2.42
4 0.095 0.284 0.332- 18 2.29 2 2.34 7 2.35 8 2.66
5 0.818 0.336 0.027- 23 2.34 14 2.34 7 2.35 10 2.38
6 0.957 0.423 0.517- 8 2.33 13 2.37 24 2.41 11 2.42 9 2.59
7 0.082 0.336 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.199 0.409 0.390- 3 2.30 6 2.33 22 2.37 18 2.60 4 2.66
9 0.830 0.545 0.519- 27 2.36 11 2.36 6 2.59
10 0.772 0.245 0.884- 5 2.38 28 2.39 12 2.39 31 2.45
11 0.060 0.512 0.652- 16 2.36 9 2.36 6 2.42 25 2.42
12 0.013 0.207 0.762- 26 2.34 10 2.39 15 2.52
13 0.903 0.312 0.591- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.866 0.447 0.957- 16 2.33 5 2.34 32 2.35 1 2.40
15 0.137 0.325 0.736- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.52
16 0.097 0.437 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.424 0.462 0.120- 19 2.30 30 2.33 3 2.35 23 2.48
18 0.364 0.294 0.422- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.690 0.487 0.209- 17 2.30 1 2.31 24 2.34
20 0.642 0.315 0.339- 23 2.34 18 2.35 24 2.40 2 2.43
21 0.324 0.319 0.009- 26 2.34 7 2.34 23 2.37 30 2.38
22 0.435 0.438 0.521- 8 2.37 24 2.38 27 2.45 29 2.45 25 2.51
23 0.560 0.348 0.140- 5 2.34 20 2.34 21 2.37 17 2.48
24 0.692 0.430 0.399- 19 2.34 22 2.38 20 2.40 6 2.41
25 0.320 0.556 0.553- 35 1.76 11 2.42 22 2.51 27 2.55
26 0.275 0.233 0.863- 21 2.34 12 2.34 28 2.41 15 2.50
27 0.602 0.515 0.654- 35 1.68 32 2.34 9 2.36 22 2.45 25 2.55
28 0.540 0.211 0.751- 10 2.39 26 2.41 31 2.51
29 0.399 0.328 0.626- 18 2.33 15 2.33 31 2.39 22 2.45
30 0.368 0.428 0.918- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.674 0.327 0.728- 13 2.32 32 2.37 29 2.39 10 2.45 28 2.51
32 0.633 0.437 0.816- 30 2.32 27 2.34 14 2.35 31 2.37
33 0.659 0.678 0.624- 34 0.70
34 0.648 0.693 0.566- 33 0.70
35 0.457 0.577 0.679- 27 1.68 25 1.76
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.931984720 0.530679810 0.109838080
0.850518420 0.234704160 0.425776830
0.137965720 0.449991920 0.195774320
0.094840240 0.283647300 0.331933300
0.818391110 0.335528480 0.026740660
0.957216200 0.422800680 0.517170860
0.082116420 0.335579900 0.137038850
0.198928330 0.408621110 0.389991770
0.830215670 0.545031380 0.518962330
0.772051490 0.245340140 0.884442980
0.059554190 0.512401480 0.652422360
0.013055340 0.207339390 0.761897120
0.903123440 0.311585700 0.591195930
0.865754630 0.446621240 0.956748930
0.136942320 0.325343590 0.736348520
0.097494980 0.436696600 0.818744020
0.423708580 0.462163760 0.120455610
0.363640950 0.294279520 0.421641690
0.689528340 0.486978970 0.208754000
0.642093430 0.314649810 0.339189060
0.324076060 0.319257120 0.008612920
0.434968640 0.437709720 0.520768590
0.560448940 0.348249550 0.139883150
0.692310650 0.430387970 0.398757260
0.320105380 0.556086960 0.553347910
0.274590160 0.233448620 0.863162180
0.601680340 0.514648110 0.654099280
0.539567280 0.211172650 0.750741290
0.398540230 0.328162940 0.626062060
0.368384760 0.428283080 0.918387160
0.674139770 0.327146760 0.728304140
0.633463780 0.436637470 0.816160000
0.658779360 0.677690960 0.624094510
0.648367280 0.692552730 0.565899420
0.456913140 0.577252570 0.678544920
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)
0.93198472 0.53067981 0.10983808
0.85051842 0.23470416 0.42577683
0.13796572 0.44999192 0.19577432
0.09484024 0.28364730 0.33193330
0.81839111 0.33552848 0.02674066
0.95721620 0.42280068 0.51717086
0.08211642 0.33557990 0.13703885
0.19892833 0.40862111 0.38999177
0.83021567 0.54503138 0.51896233
0.77205149 0.24534014 0.88444298
0.05955419 0.51240148 0.65242236
0.01305534 0.20733939 0.76189712
0.90312344 0.31158570 0.59119593
0.86575463 0.44662124 0.95674893
0.13694232 0.32534359 0.73634852
0.09749498 0.43669660 0.81874402
0.42370858 0.46216376 0.12045561
0.36364095 0.29427952 0.42164169
0.68952834 0.48697897 0.20875400
0.64209343 0.31464981 0.33918906
0.32407606 0.31925712 0.00861292
0.43496864 0.43770972 0.52076859
0.56044894 0.34824955 0.13988315
0.69231065 0.43038797 0.39875726
0.32010538 0.55608696 0.55334791
0.27459016 0.23344862 0.86316218
0.60168034 0.51464811 0.65409928
0.53956728 0.21117265 0.75074129
0.39854023 0.32816294 0.62606206
0.36838476 0.42828308 0.91838716
0.67413977 0.32714676 0.72830414
0.63346378 0.43663747 0.81616000
0.65877936 0.67769096 0.62409451
0.64836728 0.69255273 0.56589942
0.45691314 0.57725257 0.67854492
position of ions in cartesian coordinates (Angst):
7.14189211 10.43481017 1.19034383
6.51760770 4.61501137 4.61425421
1.05724511 8.84823612 2.12165721
0.72677024 5.57738522 3.59724747
6.27141292 6.59753006 0.28979548
7.33524346 8.31357205 5.60471507
0.62926634 6.59854113 1.48512565
1.52440769 8.03475775 4.22644221
6.36202570 10.71700653 5.62412970
5.91630777 4.82414771 9.58493853
0.45636971 10.07540154 7.07047075
0.10004438 4.07693516 8.25687718
6.92072523 6.12674078 6.40694400
6.63436431 8.78195810 10.36853691
1.04940269 6.39726354 7.98000036
0.74711378 8.58680892 8.87294182
3.24692122 9.08757223 1.30540876
2.78661696 5.78644763 4.56944062
5.28392462 9.57551619 2.26232137
4.92042616 6.18699068 3.67588003
2.48342726 6.27758468 0.09334045
3.33320819 8.60673000 5.64370461
4.29477627 6.84766573 1.51595007
5.30524574 8.46276169 4.32143610
2.45299954 10.93439350 5.99677517
2.10421186 4.59032356 9.35431297
4.61073661 10.11957725 7.08864396
4.13475802 4.15230893 8.13597855
3.05405364 6.45270071 6.78479732
2.82296925 8.42137303 9.95280043
5.16600047 6.43271946 7.89282132
4.85429629 8.58564624 8.84493812
5.04829211 13.32550512 6.76347447
4.96850330 13.61773359 6.13279915
3.50137108 11.35057501 7.35356772
--------------------------------------------------------------------------------------------------------
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 254507. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3175. 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 1363
Maximum index for augmentation-charges 1482 (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) : 0.6007263E+03 (-0.3892701E+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 = 9102.61833022
-Hartree energ DENC = -12382.09263095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.92715607
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00973377
eigenvalues EBANDS = -197.32060996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.72626767 eV
energy without entropy = 600.73600144 energy(sigma->0) = 600.72951226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.6893470E+03 (-0.6554137E+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 = 9102.61833022
-Hartree energ DENC = -12382.09263095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.92715607
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00220587
eigenvalues EBANDS = -886.67514742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62074188 eV
energy without entropy = -88.61853602 energy(sigma->0) = -88.62000659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7337602E+02 (-0.7159962E+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 = 9102.61833022
-Hartree energ DENC = -12382.09263095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.92715607
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02282710
eigenvalues EBANDS = -960.03054932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.99676502 eV
energy without entropy = -161.97393792 energy(sigma->0) = -161.98915599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.3047121E+01 (-0.3029446E+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 = 9102.61833022
-Hartree energ DENC = -12382.09263095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.92715607
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02335769
eigenvalues EBANDS = -963.07713927
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.04388556 eV
energy without entropy = -165.02052787 energy(sigma->0) = -165.03609967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1553657E+00 (-0.1552907E+00)
number of electron 135.9999998 magnetization 30.2912776
augmentation part -6.9852816 magnetization 27.1048946
Broyden mixing:
rms(total) = 0.25366E+01 rms(broyden)= 0.25364E+01
rms(prec ) = 0.26702E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12382.09263095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.92715607
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02338898
eigenvalues EBANDS = -963.23247370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.19925129 eV
energy without entropy = -165.17586230 energy(sigma->0) = -165.19145496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.5571083E+04 (-0.5346593E+04)
number of electron 136.0000020 magnetization 30.1306654
augmentation part -6.8800048 magnetization 20.6983925
Broyden mixing:
rms(total) = 0.82215E+01 rms(broyden)= 0.81482E+01
rms(prec ) = 0.84014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0345
0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12487.08183752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.66680037
PAW double counting = 6213.92180818 -5654.43206026
entropy T*S EENTRO = 0.01066817
eigenvalues EBANDS = -6445.74046776
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5736.28257163 eV
energy without entropy = -5736.29323980 energy(sigma->0) = -5736.28612769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) : 0.5616039E+04 (-0.4810732E+03)
number of electron 136.0000002 magnetization 26.6565847
augmentation part -7.0281477 magnetization 22.6486541
Broyden mixing:
rms(total) = 0.21680E+01 rms(broyden)= 0.19779E+01
rms(prec ) = 0.20164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3342
0.6136 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12485.52554651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.99209653
PAW double counting = 6441.91575866 -5882.46017663
entropy T*S EENTRO = 0.00679139
eigenvalues EBANDS = -835.89473652
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.24388823 eV
energy without entropy = -120.25067962 energy(sigma->0) = -120.24615202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.3663305E+04 (-0.3288408E+04)
number of electron 136.0000010 magnetization 23.6220008
augmentation part -6.9666173 magnetization 18.3589428
Broyden mixing:
rms(total) = 0.71074E+01 rms(broyden)= 0.70306E+01
rms(prec ) = 0.73183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4257
0.7905 0.0496 0.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12518.04622673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.41187487
PAW double counting = 9402.07675931 -8842.92958229
entropy T*S EENTRO = 0.01303366
eigenvalues EBANDS = -4465.95754266
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3783.54931567 eV
energy without entropy = -3783.56234933 energy(sigma->0) = -3783.55366022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) : 0.3661300E+04 (-0.3749468E+03)
number of electron 135.9999998 magnetization 19.8631921
augmentation part -6.9486647 magnetization 16.3959722
Broyden mixing:
rms(total) = 0.17946E+01 rms(broyden)= 0.14791E+01
rms(prec ) = 0.14954E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
1.6011 0.0498 0.4997 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12542.91215830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.86030212
PAW double counting = 11281.96564288 -10723.89804347
entropy T*S EENTRO = 0.01269609
eigenvalues EBANDS = -788.26329970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.24934670 eV
energy without entropy = -122.26204279 energy(sigma->0) = -122.25357873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.1540316E+02 (-0.5192837E+01)
number of electron 136.0000002 magnetization 17.5509181
augmentation part -6.9930671 magnetization 15.2295375
Broyden mixing:
rms(total) = 0.92503E+00 rms(broyden)= 0.90358E+00
rms(prec ) = 0.92216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
1.7089 0.6817 0.6817 0.0498 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12575.98939063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.67002736
PAW double counting = 13879.02236057 -13320.84074425
entropy T*S EENTRO = -0.01887302
eigenvalues EBANDS = -764.86195407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.65251085 eV
energy without entropy = -137.63363783 energy(sigma->0) = -137.64621984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2541
total energy-change (2. order) :-0.4576568E+02 (-0.3345415E+02)
number of electron 136.0000005 magnetization 17.5176438
augmentation part -6.9818716 magnetization 11.4903775
Broyden mixing:
rms(total) = 0.52299E+01 rms(broyden)= 0.51386E+01
rms(prec ) = 0.54141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.7216 0.6756 0.6756 0.3522 0.0498 0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12585.58298370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.21181537
PAW double counting = 13859.35683472 -13301.38346500
entropy T*S EENTRO = 0.00821226
eigenvalues EBANDS = -797.31109231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.41819149 eV
energy without entropy = -183.42640375 energy(sigma->0) = -183.42092891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) : 0.4735518E+02 (-0.2764330E+03)
number of electron 136.0000002 magnetization 14.6622037
augmentation part -6.9687804 magnetization 12.9614389
Broyden mixing:
rms(total) = 0.11356E+01 rms(broyden)= 0.82226E+00
rms(prec ) = 0.83538E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
1.9082 0.8577 0.8577 0.0498 0.3676 0.4954 0.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12587.16887971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.08769299
PAW double counting = 13901.23079043 -13343.15630102
entropy T*S EENTRO = -0.02610090
eigenvalues EBANDS = -754.56094585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.06301212 eV
energy without entropy = -136.03691122 energy(sigma->0) = -136.05431182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.9660499E+01 (-0.1746538E+01)
number of electron 136.0000002 magnetization 11.5297082
augmentation part -6.9673585 magnetization 10.2844281
Broyden mixing:
rms(total) = 0.67306E+00 rms(broyden)= 0.65474E+00
rms(prec ) = 0.65961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
2.1503 0.8734 0.8734 0.8396 0.5165 0.3672 0.0498 0.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12603.25132720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.49667873
PAW double counting = 14080.19653557 -13521.90936112
entropy T*S EENTRO = -0.01122541
eigenvalues EBANDS = -742.95757178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.72351075 eV
energy without entropy = -145.71228534 energy(sigma->0) = -145.71976894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.5554317E+01 (-0.5066483E+00)
number of electron 136.0000002 magnetization 6.4362457
augmentation part -6.9440341 magnetization 5.6613052
Broyden mixing:
rms(total) = 0.55143E+00 rms(broyden)= 0.55068E+00
rms(prec ) = 0.55387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
2.3609 1.6742 0.0498 0.8316 0.8316 0.7355 0.3632 0.5468 0.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12616.70874313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.62064502
PAW double counting = 13909.05614135 -13350.77639576
entropy T*S EENTRO = 0.00815827
eigenvalues EBANDS = -731.94246112
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.27782749 eV
energy without entropy = -151.28598576 energy(sigma->0) = -151.28054691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1100074E+02 (-0.1543613E+01)
number of electron 135.9999999 magnetization 4.4945601
augmentation part -6.9030596 magnetization 4.3882280
Broyden mixing:
rms(total) = 0.65371E+00 rms(broyden)= 0.65308E+00
rms(prec ) = 0.66212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
3.1185 1.9873 0.8575 0.7755 0.7755 0.0498 0.3628 0.5025 0.5025 0.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12629.58587438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.66951223
PAW double counting = 13497.55102129 -12939.56780489
entropy T*S EENTRO = 0.00166825
eigenvalues EBANDS = -725.71418306
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.27856710 eV
energy without entropy = -162.28023535 energy(sigma->0) = -162.27912318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.2148447E+01 (-0.7792581E+01)
number of electron 136.0000004 magnetization 4.3544337
augmentation part -6.9161274 magnetization 4.4200841
Broyden mixing:
rms(total) = 0.72976E+00 rms(broyden)= 0.72925E+00
rms(prec ) = 0.75683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8684
3.4724 1.9313 0.7934 0.7934 0.0498 0.6522 0.6522 0.5018 0.3700 0.3155
0.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12632.24495485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.28712798
PAW double counting = 13379.84166542 -12830.86669986
entropy T*S EENTRO = 0.01941273
eigenvalues EBANDS = -714.59542754
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.42701417 eV
energy without entropy = -164.44642690 energy(sigma->0) = -164.43348508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.1624057E+01 (-0.1933759E+01)
number of electron 136.0000001 magnetization 3.2437929
augmentation part -6.9096266 magnetization 3.3174597
Broyden mixing:
rms(total) = 0.46625E+00 rms(broyden)= 0.46618E+00
rms(prec ) = 0.47568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
3.9578 1.9321 0.9383 0.9383 0.7606 0.7606 0.5257 0.0498 0.3617 0.3009
0.3009 0.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12629.74141876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.12331914
PAW double counting = 13408.22287976 -12850.61262688
entropy T*S EENTRO = 0.02131241
eigenvalues EBANDS = -723.27590220
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.80295689 eV
energy without entropy = -162.82426931 energy(sigma->0) = -162.81006103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.6636912E+02 (-0.9975215E+02)
number of electron 135.9999994 magnetization 2.8459498
augmentation part -7.0053397 magnetization 1.4342003
Broyden mixing:
rms(total) = 0.12344E+01 rms(broyden)= 0.12342E+01
rms(prec ) = 0.14744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
4.1849 1.9497 0.9179 0.9179 0.7715 0.7715 0.5245 0.0498 0.3619 0.2913
0.2913 0.0208 0.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12623.55134581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.14121199
PAW double counting = 13354.19911830 -12871.61992604
entropy T*S EENTRO = -0.00978772
eigenvalues EBANDS = -718.75504181
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.17207716 eV
energy without entropy = -229.16228944 energy(sigma->0) = -229.16881459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) : 0.6472155E+02 (-0.1371325E+01)
number of electron 135.9999998 magnetization 2.2076210
augmentation part -6.9076033 magnetization 2.2393906
Broyden mixing:
rms(total) = 0.38596E+00 rms(broyden)= 0.38539E+00
rms(prec ) = 0.39736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
4.6839 2.0819 1.0620 1.0620 0.0498 0.5760 0.5760 0.4995 0.4995 0.3549
0.4223 0.4223 0.0208 0.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12623.43931384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.01839192
PAW double counting = 13264.77151324 -12706.64425681
entropy T*S EENTRO = 0.02603434
eigenvalues EBANDS = -729.85223354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.45053064 eV
energy without entropy = -164.47656497 energy(sigma->0) = -164.45920875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2472422E+01 (-0.4530547E+01)
number of electron 136.0000004 magnetization 1.3799377
augmentation part -6.9151450 magnetization 1.3572424
Broyden mixing:
rms(total) = 0.62123E+00 rms(broyden)= 0.62105E+00
rms(prec ) = 0.64292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
5.2043 2.3915 1.3058 1.3058 0.6938 0.6938 0.0498 0.5444 0.5444 0.5065
0.3609 0.3198 0.3198 0.0208 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12617.16270902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.96044810
PAW double counting = 13162.45940736 -12609.65156610
entropy T*S EENTRO = 0.02648349
eigenvalues EBANDS = -732.34023796
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.92295241 eV
energy without entropy = -166.94943591 energy(sigma->0) = -166.93178025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.4836310E+03 (-0.4591230E+03)
number of electron 136.0000012 magnetization 1.3716246
augmentation part -6.8439909 magnetization 1.3941503
Broyden mixing:
rms(total) = 0.75981E+01 rms(broyden)= 0.75206E+01
rms(prec ) = 0.77632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
5.2058 2.3953 1.3042 1.3042 0.6926 0.6926 0.5446 0.5446 0.5082 0.0498
0.3609 0.3197 0.3197 0.0208 0.0700 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12605.69894877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.30663543
PAW double counting = 13021.79921677 -12463.67946955
entropy T*S EENTRO = 0.02819003
eigenvalues EBANDS = -1231.40245200
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.55398102 eV
energy without entropy = -650.58217106 energy(sigma->0) = -650.56337770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.7396462E+02 (-0.1194603E+03)
number of electron 136.0000004 magnetization 1.2412042
augmentation part -6.8815139 magnetization -2.1101012
Broyden mixing:
rms(total) = 0.11578E+02 rms(broyden)= 0.11566E+02
rms(prec ) = 0.11765E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
5.2763 2.3493 1.3244 1.3244 0.6886 0.6886 0.5352 0.5352 0.5240 0.3605
0.0498 0.3242 0.3242 0.0208 0.0699 0.0102 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12605.80966385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.50038297
PAW double counting = 13027.62376763 -12469.46352411
entropy T*S EENTRO = -0.01896693
eigenvalues EBANDS = -1308.05594881
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -724.51860113 eV
energy without entropy = -724.49963420 energy(sigma->0) = -724.51227882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.5653990E+03 (-0.3066310E+04)
number of electron 136.0000000 magnetization 1.0055244
augmentation part -6.9234336 magnetization 0.9316939
Broyden mixing:
rms(total) = 0.13403E+01 rms(broyden)= 0.58217E+00
rms(prec ) = 0.61301E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8147
5.3041 2.3324 1.3707 1.3707 0.7204 0.7204 0.5434 0.5434 0.5071 0.3604
0.3234 0.3234 0.0498 0.0208 0.0699 0.0834 0.0191 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12604.97478379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.91843851
PAW double counting = 13062.86844914 -12504.84659518
entropy T*S EENTRO = 0.03850908
eigenvalues EBANDS = -744.99287250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.11961385 eV
energy without entropy = -159.15812293 energy(sigma->0) = -159.13245021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8336626E+01 (-0.4329368E+01)
number of electron 136.0000003 magnetization 0.6325348
augmentation part -6.9293590 magnetization 0.5994646
Broyden mixing:
rms(total) = 0.78106E+00 rms(broyden)= 0.74293E+00
rms(prec ) = 0.77918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8642
5.7286 2.4138 1.8085 1.1794 0.7625 0.7625 0.7702 0.5519 0.5519 0.4812
0.3615 0.3384 0.3384 0.0498 0.2128 0.0208 0.0699 0.0172 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12598.91402044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.07274335
PAW double counting = 13065.75833702 -12515.14437456
entropy T*S EENTRO = 0.03039454
eigenvalues EBANDS = -747.81995082
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.45623971 eV
energy without entropy = -167.48663425 energy(sigma->0) = -167.46637122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1065703E+03 (-0.9797511E+02)
number of electron 135.9999981 magnetization 0.6430261
augmentation part -6.8098390 magnetization 0.7496793
Broyden mixing:
rms(total) = 0.38533E+01 rms(broyden)= 0.38361E+01
rms(prec ) = 0.38650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
5.7486 2.5108 1.9461 1.0605 0.7528 0.7528 0.8053 0.5766 0.5766 0.5118
0.3620 0.3271 0.3271 0.0498 0.2103 0.0208 0.0699 0.0287 0.0172 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12587.86400699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.59417757
PAW double counting = 13052.75053837 -12494.49022038
entropy T*S EENTRO = 0.02367905
eigenvalues EBANDS = -871.55846518
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.02653479 eV
energy without entropy = -274.05021384 energy(sigma->0) = -274.03442781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.1085439E+03 (-0.3147986E+03)
number of electron 136.0000001 magnetization 0.2547852
augmentation part -6.9303899 magnetization 0.2837532
Broyden mixing:
rms(total) = 0.51297E+00 rms(broyden)= 0.44451E+00
rms(prec ) = 0.47114E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
6.1805 2.0964 2.0964 1.1671 0.8294 0.8294 0.8003 0.6426 0.5508 0.5028
0.5028 0.3614 0.3226 0.3226 0.0498 0.1913 0.0208 0.0699 0.0178 0.0173
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12587.27197181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.70246710
PAW double counting = 13067.52858131 -12511.37438360
entropy T*S EENTRO = 0.02709285
eigenvalues EBANDS = -762.39557191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.48260236 eV
energy without entropy = -165.50969520 energy(sigma->0) = -165.49163331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.3947061E+01 (-0.2565641E+01)
number of electron 136.0000001 magnetization 0.1271254
augmentation part -6.9257139 magnetization 0.1248744
Broyden mixing:
rms(total) = 0.30023E+00 rms(broyden)= 0.29579E+00
rms(prec ) = 0.29779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
6.5092 2.1485 1.6242 1.6242 0.8807 0.8807 0.7461 0.6127 0.6127 0.5070
0.5070 0.4949 0.3628 0.3190 0.3190 0.0498 0.1910 0.0208 0.0699 0.0010
0.0173 0.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12583.83178296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.73300795
PAW double counting = 13113.49982245 -12555.11850631
entropy T*S EENTRO = 0.02367291
eigenvalues EBANDS = -770.97597916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.42966311 eV
energy without entropy = -169.45333602 energy(sigma->0) = -169.43755408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) : 0.5899977E-01 (-0.1318069E+00)
number of electron 136.0000002 magnetization 0.1195983
augmentation part -6.9222876 magnetization 0.1213887
Broyden mixing:
rms(total) = 0.29347E+00 rms(broyden)= 0.29326E+00
rms(prec ) = 0.29527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
6.5915 2.2162 1.6002 1.6002 0.9527 0.9527 0.6738 0.5968 0.5968 0.5487
0.5487 0.5033 0.5033 0.3625 0.3204 0.3204 0.0498 0.1925 0.0208 0.0699
0.0182 0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12584.51847984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93411593
PAW double counting = 13050.25353422 -12492.41196816
entropy T*S EENTRO = 0.02434643
eigenvalues EBANDS = -769.49009798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.37066334 eV
energy without entropy = -169.39500977 energy(sigma->0) = -169.37877882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1048758E+01 (-0.2377967E+00)
number of electron 136.0000001 magnetization 0.1191151
augmentation part -6.9175681 magnetization 0.1220200
Broyden mixing:
rms(total) = 0.34964E+00 rms(broyden)= 0.34961E+00
rms(prec ) = 0.35083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
6.6700 2.2488 1.5835 1.5835 1.0143 1.0143 0.7369 0.7369 0.5885 0.5885
0.6309 0.5424 0.4071 0.4071 0.3630 0.3207 0.3207 0.0498 0.1916 0.0208
0.0699 0.0182 0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12585.51850219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.89077054
PAW double counting = 13034.09932243 -12476.10115161
entropy T*S EENTRO = 0.02469928
eigenvalues EBANDS = -769.73913711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.41942182 eV
energy without entropy = -170.44412110 energy(sigma->0) = -170.42765492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.1591726E+01 (-0.5326965E+00)
number of electron 136.0000002 magnetization 0.1286375
augmentation part -6.9207518 magnetization 0.1268330
Broyden mixing:
rms(total) = 0.27835E+00 rms(broyden)= 0.27827E+00
rms(prec ) = 0.28029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
6.7359 2.2937 1.9122 1.9122 1.2068 1.2068 0.7838 0.7838 0.8097 0.5709
0.5709 0.5660 0.5660 0.3637 0.3778 0.3778 0.3292 0.3292 0.0498 0.1917
0.0208 0.0699 0.0010 0.0173 0.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12585.64409957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.85011943
PAW double counting = 13014.86511476 -12456.55906132
entropy T*S EENTRO = 0.02502682
eigenvalues EBANDS = -768.37067488
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.82769571 eV
energy without entropy = -168.85272253 energy(sigma->0) = -168.83603798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.2189647E+01 (-0.4900742E+01)
number of electron 136.0000002 magnetization 0.1045127
augmentation part -6.9232048 magnetization 0.0966210
Broyden mixing:
rms(total) = 0.40702E+00 rms(broyden)= 0.40696E+00
rms(prec ) = 0.41795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
6.6856 2.4701 1.9622 1.9622 1.2711 1.2711 0.8019 0.8019 0.6414 0.6414
0.5382 0.5382 0.5543 0.4901 0.3628 0.3410 0.3410 0.3151 0.3151 0.0498
0.1918 0.0208 0.0699 0.0010 0.0182 0.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12586.76762357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.87161500
PAW double counting = 13008.83884058 -12450.50304515
entropy T*S EENTRO = 0.02712166
eigenvalues EBANDS = -765.06784517
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.63804873 eV
energy without entropy = -166.66517039 energy(sigma->0) = -166.64708929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.2845112E+01 (-0.2021496E+01)
number of electron 136.0000001 magnetization 0.0147872
augmentation part -6.9168108 magnetization 0.0074583
Broyden mixing:
rms(total) = 0.26532E+00 rms(broyden)= 0.26523E+00
rms(prec ) = 0.26622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8919
6.7445 2.6205 2.1864 2.1864 1.2388 1.2388 0.8645 0.8645 0.6704 0.6704
0.5756 0.5756 0.5603 0.4966 0.4966 0.3624 0.3618 0.3618 0.3178 0.3178
0.0498 0.1918 0.0208 0.0699 0.0010 0.0182 0.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12584.38596510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.01483086
PAW double counting = 12981.38489183 -12422.81942039
entropy T*S EENTRO = 0.02598921
eigenvalues EBANDS = -770.37994364
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.48316104 eV
energy without entropy = -169.50915025 energy(sigma->0) = -169.49182411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) : 0.8863187E+00 (-0.4459516E+00)
number of electron 136.0000002 magnetization -0.0725180
augmentation part -6.9189372 magnetization -0.0814815
Broyden mixing:
rms(total) = 0.26464E+00 rms(broyden)= 0.26460E+00
rms(prec ) = 0.26653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8922
6.8903 2.1589 2.1589 1.9115 1.9115 1.0476 1.0476 0.8984 0.8984 0.6337
0.6337 0.6228 0.6228 0.5398 0.4904 0.4904 0.0498 0.3626 0.3342 0.3342
0.3123 0.3123 0.1918 0.0208 0.0699 0.0182 0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12581.80418642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.17011866
PAW double counting = 12970.01677036 -12411.57782023
entropy T*S EENTRO = 0.02602282
eigenvalues EBANDS = -771.79362816
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.59684237 eV
energy without entropy = -168.62286519 energy(sigma->0) = -168.60551664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1051347E+01 (-0.2287076E+00)
number of electron 136.0000002 magnetization -0.1362324
augmentation part -6.9177682 magnetization -0.1409262
Broyden mixing:
rms(total) = 0.26244E+00 rms(broyden)= 0.26242E+00
rms(prec ) = 0.26300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
6.9897 2.5699 2.5699 1.7225 1.7225 0.9526 0.9526 0.9146 0.9146 0.7182
0.7182 0.6372 0.6372 0.5604 0.5604 0.5217 0.5217 0.0498 0.3626 0.3382
0.3382 0.3135 0.3135 0.1918 0.0208 0.0699 0.0182 0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12580.51234575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.18013257
PAW double counting = 12987.91218781 -12429.87801602
entropy T*S EENTRO = 0.02598851
eigenvalues EBANDS = -773.72198957
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.64818968 eV
energy without entropy = -169.67417819 energy(sigma->0) = -169.65685252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.5414315E+00 (-0.3752690E+00)
number of electron 136.0000003 magnetization -0.1432892
augmentation part -6.9238866 magnetization -0.1416069
Broyden mixing:
rms(total) = 0.36926E+00 rms(broyden)= 0.36921E+00
rms(prec ) = 0.37483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
6.9637 2.5730 2.5730 1.6775 1.6775 1.0041 1.0041 0.8704 0.8704 0.7214
0.7214 0.6404 0.6404 0.5544 0.5544 0.5184 0.5184 0.3626 0.3392 0.3392
0.3143 0.3143 0.0498 0.1918 0.0208 0.0699 0.1706 0.0182 0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12579.40983923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.18971186
PAW double counting = 12991.75177810 -12436.07742790
entropy T*S EENTRO = 0.02591584
eigenvalues EBANDS = -771.91359107
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.10675819 eV
energy without entropy = -169.13267404 energy(sigma->0) = -169.11539681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1362200E+02 (-0.1968709E+02)
number of electron 135.9999998 magnetization -0.1509389
augmentation part -6.9870775 magnetization -1.0784747
Broyden mixing:
rms(total) = 0.10037E+01 rms(broyden)= 0.10035E+01
rms(prec ) = 0.11485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
6.9718 2.5753 2.5753 1.6880 1.6880 1.0102 1.0102 0.8752 0.8752 0.7123
0.7123 0.6436 0.6436 0.5521 0.5521 0.5148 0.5148 0.3626 0.3397 0.3397
0.3145 0.3145 0.0498 0.1918 0.1885 0.0699 0.0208 0.0182 0.0173 0.0034
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12579.42090040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.19207692
PAW double counting = 12994.81780417 -12460.59614961
entropy T*S EENTRO = -0.01875542
eigenvalues EBANDS = -764.02479857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.72875885 eV
energy without entropy = -182.71000342 energy(sigma->0) = -182.72250704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1077781E+02 (-0.5016983E+00)
number of electron 136.0000002 magnetization -0.1499243
augmentation part -6.9450899 magnetization -0.1185546
Broyden mixing:
rms(total) = 0.76771E+00 rms(broyden)= 0.76768E+00
rms(prec ) = 0.81411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
6.9889 2.6131 2.6131 1.6508 1.6508 1.0367 1.0367 0.8901 0.8901 0.6816
0.6816 0.6773 0.6773 0.5569 0.5569 0.4864 0.4864 0.3626 0.3375 0.3375
0.3145 0.3145 0.1918 0.0498 0.1488 0.0699 0.0208 0.0366 0.0307 0.0182
0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12579.22384404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.19053839
PAW double counting = 12993.69205996 -12447.06965673
entropy T*S EENTRO = 0.04148619
eigenvalues EBANDS = -765.90656886
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.95094395 eV
energy without entropy = -171.99243014 energy(sigma->0) = -171.96477268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2557144E+01 (-0.8970382E+00)
number of electron 136.0000003 magnetization -0.1361349
augmentation part -6.9342619 magnetization -0.1301143
Broyden mixing:
rms(total) = 0.57983E+00 rms(broyden)= 0.57980E+00
rms(prec ) = 0.60187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8091
7.0146 2.6610 2.6610 1.6605 1.6605 1.0587 1.0587 0.8530 0.8530 0.6861
0.6861 0.6858 0.6858 0.5532 0.5532 0.4871 0.4871 0.3626 0.3406 0.3406
0.3154 0.3154 0.1918 0.2242 0.0498 0.0699 0.0208 0.0420 0.0420 0.0437
0.0182 0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12578.93840393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.21208092
PAW double counting = 12988.33658743 -12436.39348267
entropy T*S EENTRO = 0.02600533
eigenvalues EBANDS = -768.91854345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.39380029 eV
energy without entropy = -169.41980562 energy(sigma->0) = -169.40246874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.3351779E+00 (-0.3983183E+00)
number of electron 136.0000003 magnetization -0.1444602
augmentation part -6.9281440 magnetization -0.1414748
Broyden mixing:
rms(total) = 0.43440E+00 rms(broyden)= 0.43437E+00
rms(prec ) = 0.44454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
7.0108 2.6897 2.6897 1.6801 1.6801 1.0442 1.0442 0.8208 0.8208 0.6809
0.6809 0.7199 0.7199 0.5539 0.5539 0.4837 0.4837 0.3626 0.3372 0.3372
0.3148 0.3148 0.1918 0.1760 0.1760 0.0498 0.0699 0.0581 0.0581 0.0208
0.0469 0.0182 0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12579.08838458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.21534864
PAW double counting = 12986.84463078 -12432.22204892
entropy T*S EENTRO = 0.02595446
eigenvalues EBANDS = -771.10954340
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.05862239 eV
energy without entropy = -169.08457685 energy(sigma->0) = -169.06727388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.3816551E-02 (-0.8268218E-01)
number of electron 136.0000003 magnetization -0.1484915
augmentation part -6.9288959 magnetization -0.1440717
Broyden mixing:
rms(total) = 0.49409E+00 rms(broyden)= 0.49409E+00
rms(prec ) = 0.50849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7904
7.0046 2.7006 2.7006 1.7406 1.7406 0.9859 0.9859 0.8539 0.8539 0.7036
0.7036 0.6686 0.6686 0.5463 0.5463 0.4950 0.4950 0.3856 0.3856 0.3626
0.3401 0.3401 0.3142 0.3142 0.3021 0.1918 0.0498 0.0699 0.0208 0.0553
0.0553 0.0464 0.0182 0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12579.39507820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.17638365
PAW double counting = 12988.25949513 -12434.60482546
entropy T*S EENTRO = 0.02590613
eigenvalues EBANDS = -769.87003770
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.05480584 eV
energy without entropy = -169.08071197 energy(sigma->0) = -169.06344121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4206826E+00 (-0.8812835E+00)
number of electron 136.0000002 magnetization -0.2061622
augmentation part -6.9213822 magnetization -0.2056607
Broyden mixing:
rms(total) = 0.28290E+00 rms(broyden)= 0.28277E+00
rms(prec ) = 0.28374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
7.0073 2.6998 2.6998 1.7399 1.7399 0.9877 0.9877 0.8519 0.8519 0.7120
0.7120 0.6648 0.6648 0.5450 0.5450 0.4970 0.4970 0.3624 0.3624 0.3626
0.3402 0.3402 0.3140 0.3140 0.3181 0.1918 0.0498 0.0716 0.0699 0.0553
0.0553 0.0208 0.0464 0.0182 0.0173 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9102.61833022
-Hartree energ DENC = -12578.88623023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.21139066
PAW double counting = 12982.15743152 -12424.73968681
entropy T*S EENTRO = 0.02580792
eigenvalues EBANDS = -774.52753809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.47548844 eV
energy without entropy = -169.50129636 energy(sigma->0) = -169.48409108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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