[Wien] Radial wave function at Fermi level

[Shin-ya Ayukawa]

Dear Prof. Blaha,

When I changed the corresponding lines contain 0.000 in [case].in1  
file, energy parameter
wasn't fixed and occurred 'SELECT'-error in lapw1.

While I have changed to 0 (integer) from 0.000 in the lines, lapw1 has  
done successfully.

Thank you for your many suggestions, I have enabled to obtain radial  
wave function
at Fermi level.

I appreciate your kindness and help.

Regards,
Shin-ya Ayukawa

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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
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On 2010/03/17, at 19:09, Peter Blaha wrote:

> 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/
>>> --------------------------------------------------------------------------
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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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