[Wien] Radial wave function at Fermi level

[Peter Blaha]

I think my answers were already at the bottom of my previous reply:

When you want to fix an energy parameter at a certain energy, you MUST NOT "search",
i.e. the corresponding line must contain 0.000 for the search like:
0   .73062     0.000 CONT 1

When your in1 files looks like that, it cannot produce a "SELECT"-error.

 > Do I have to run again SCF cycles with using reduced mixing factor and
 > EF decided by first SCF cycles?

No, of course not. You are NOT interested in the new eigenvalues,.... only
in the radial wave function at EF.
You would just change in1, rerun (for one k-point only)  x lapw1 and x lapw2
and take radwf.
-- 

Shin-ya Ayukawa schrieb:
> Dear Prof. Blaha,
> 
> Thank you for your kind reply.
> 
> I'm afraid to say it seems like my explanation causes misunderstanding.
> "several calculations" doesn't mean "in the middle of a calculation", but
> "several sessions".  SCF cycles run in each session.
> 
> I have tried to optimize the RMT parameters in the hydride.
> Then, I set different RMT parameters in several sessions with same other
> parameters, for example, space group, lattice parameter, mixing factor....
> 
> Next, I have set the energy parameter in case.in1 to EF for converged 
> sessions
> and rerun lapw1, lapw2.
> 
> It looks like below
> 
>                  RMT     RMT     RMT                    after x lapw1
> Session 1 : Sr 2.4   Pd 1.7   H 1.4  --->  O.K.
> Session 2 : Sr 2.4   Pd 1.7   H 1.5  --->  O.K.
> Session 3 : Sr 2.4   Pd 1.7   H 1.6  --->  'SELECT' - no energy limits 
> found for L= 0
> Session 4 : Sr 2.4   Pd 1.7   H 1.7  --->  O.K.
> Session 5 : Sr 2.4   Pd 1.7   H 1.8  --->  O.K.
> Session 6 : Sr 2.4   Pd 1.8   H 1.4  --->  'SELECT' - no energy limits 
> found for L= 0
>                            .
>                            .
>                            .
> 
> So, do I have to run again SCF cycles using EF for Session 3 and 6 ?
> Thanking for your help in advance.
> 
> Regards,
> Shin-ya Ayukawa
> 
> _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Shin-ya Ayukawa
> Department of Applied Physics
> Tohoku University
> e-mail : ayu at teion.apph.tohoku.ac.jp
> Tel :   +81-22-795-7977
> FAX : +81-22-795-7975
> _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> 
> On 2010/03/12, at 22:25, Peter Blaha wrote:
> 
>>
>>> I have set the energy parameter in case.in1 to EF and rerun lapw1, lapw2
>>> for several calculations using different RMT parameters (other 
>>> parameters
>>> are same).
>>
>> Of course you cannot change RMT "in the middle of a calculation".
>> (You have to use either clminter or reinitialize with init_lapw).
>>
>>
>>> The results are fine in some calculations.  But errors (no energy 
>>> limits found
>>> for... and so on) are shown in lapw1 in other calculations.  Then, I 
>>> have changed
>>> 'STOP' to 'CONT' in case.in1 and rerun lapw1, but gone wrong.
>>
>> When you want to fix an energy parameter at a certain energy, you 
>> MUSTNOT "search",
>> i.e. the corresponding line must contain 0.000 for the search like:
>> 0   .73062     0.000 CONT 1
>>
>>> Do I have to run again SCF cycles with using reduced mixing factor and
>>> EF decided by first SCF cycles?
>>
>> No, of course not. You are NOT interested in the new eigenvalues,.... 
>> only
>> in the radial wave function at EF.
>> You would just change in1, rerun (for one k-point only)  x lapw1 and x 
>> lapw2
>> and take radwf.
>> -- 
>>
>>                                      P.Blaha
>> -------------------------------------------------------------------------- 
>>
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>> Email: blaha at theochem.tuwien.ac.at    WWW: 
>> http://info.tuwien.ac.at/theochem/
>> -------------------------------------------------------------------------- 
>>
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> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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