[Wien] Energy converged but charge not converging for charged supercell
Ashwani Kumar
ashwani.ism at gmail.com
Mon Jun 8 21:49:05 CEST 2020
Thanks Dr. Marks and Dr. Blaha for the reply.
Yes , force converged and structure relaxation (mini program) for neutral
supercell.
EFG is converged upto required accuracy (EFG data for Ta is attached) for
charged supercell.
###Ta substitution for Ti in STO is a n-type semiconductor. Think it
through.###
Yes sir. But i do not dope Ta directly. It's by way of nuclear
transmutation, Ta forms at site of Ti. Hafnium-181 (radioactive and a TDPAC
probe) is doped in STO. Hf-181 (stable OS: +4) decays into Ta-181 (stable
OS: +5).
I will try to repeat calculation with 6.5.
Just one more thing, very recently i noticed that space group is not
mentioned in case.struct file after structure relaxation (case.struct file
already attached in previous mail). Do " x sgroup" need to run after
structrue relaxation also. Before structure relaxation, space group was :
123 P4/mmm as determined by sgroup programme.
Thanking you,
A. kumar
On Mon, Jun 8, 2020 at 12:20 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> You always complain that the calculations are not converging, but
> actually, it is not that bad. You have 4 zeros in :dis
>
> Are the forces converging ?
>
> More important: Have you relaxed the structure ? Is the EFG converging
> to an accuracy you need.
>
> As Laurence mentioned before: rkmax=4 is nonsense, 5.5 is a rather crude
> minimal value.
>
>
> On 6/6/20 11:50 PM, Ashwani Kumar wrote:
> > hi.
> > SCF for charged supercell (added 1 electron in case.in2 & 1.0 in
> > case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy
> > convergence but non convergence of charge distance. For rkmax 4.0 ,
> > both :ENE and :DIS converged. :ENE and :DIS outputs are attached for
> > your reference. please see 'super.scf" as the latest SCF in the file.
> > what could be the reason for non convergence of :DIS parameter and how
> > can i make it to converge.
> >
> > -A. kumar
> >
> >
> > _______________________________________________
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>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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super.scf::EFG012: EFG = -0.49568 *10**21 V / m**2
super.scf::EFG012: EFG = -0.49557 *10**21 V / m**2
super.scf::EFG012: EFG = -0.49556 *10**21 V / m**2
super.scf::EFG012: EFG = -0.49413 *10**21 V / m**2
super.scf::EFG012: EFG = -0.47111 *10**21 V / m**2
super.scf::EFG012: EFG = -0.47126 *10**21 V / m**2
super.scf::EFG012: EFG = -0.45922 *10**21 V / m**2
super.scf::EFG012: EFG = -0.38010 *10**21 V / m**2
super.scf::EFG012: EFG = -0.38055 *10**21 V / m**2
super.scf::EFG012: EFG = -0.38090 *10**21 V / m**2
super.scf::EFG012: EFG = -0.38848 *10**21 V / m**2
super.scf::EFG012: EFG = -0.55231 *10**21 V / m**2
super.scf::EFG012: EFG = -0.66184 *10**21 V / m**2
super.scf::EFG012: EFG = -0.66270 *10**21 V / m**2
super.scf::EFG012: EFG = -0.61704 *10**21 V / m**2
super.scf::EFG012: EFG = -0.52885 *10**21 V / m**2
super.scf::EFG012: EFG = -0.44595 *10**21 V / m**2
super.scf::EFG012: EFG = -0.45024 *10**21 V / m**2
super.scf::EFG012: EFG = -0.47512 *10**21 V / m**2
super.scf::EFG012: EFG = -0.45338 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43461 *10**21 V / m**2
super.scf::EFG012: EFG = -0.42475 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43443 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43848 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43655 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43704 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43965 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43803 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43913 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43832 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43888 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43932 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43866 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43926 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43881 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43924 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43894 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43910 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43892 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43907 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43902 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43899 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43896 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43897 *10**21 V / m**2
super.scf::EFG012: EFG = -0.43896 *10**21 V / m**2
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