[Wien] (no subject)

[Laurence Marks]

2011/12/30 susanta mohanta <susanta.phy at gmail.com>:
> Dear mauna,
> 1) You can reduce the R0 values for corresponding atom(s) in the case.struct
> files to get rid of the R0 problem.

Yes

> 2) You need a lower energy cutoff to reduce the core leakage.

Maybe. You should look at the RMT's carefully -- you did not say what
these were so nobody can advise you.For Zr you probably want something
like 2.2 or perhaps larger (guessing, you need to investigate). You
should also look in case.output at what states are valence ( an F in
the core-state column for the summary for each atom, which starts with
"          E-up(Ry)      E-dn(Ry)   ".

You may be able to use -7 if there are Zr states at (for instance)
-6.5 or a number such as "0.995" which will make all states with more
than 0.995 occupancy core. Use this later option with care; there is
not much documentation in the UG on this so you have to work out how
to use it yourself by trial and error (which is what I did). Peter
might comment on this option.

>
> check also the RMT values, whether your RMT spheres are touching ?
> touching spheres will not work in APW+lo method.
>
> with regards
> susanta
>
> 2011/12/30 Mouna Mesbahi <mouna.mesbahi at yahoo.fr>
>>
>> Hello ;
>> I am running wien version 11 on a machine of type dell N5010 , fortran
>> compiler pgf and math libraries gcc.
>> I'm working on a spinel structure CuCrZrSe4 and I have a problem with it
>> lstart m'affiche: Commandline: x lstart-up
>> Program input is: "13 -6.0"
>>
>>    SELECT XCPOT:
>>    recommended: 13: GGA-PBE (Perdew-Burke-Ernzerhof 96)
>>                  5: LSDA
>>                 11: WC-GGA (Wu-Cohen 2006)
>>                 19: PBEsol-GGA (Perdew et al. 2008)
>>    SELECT ENERGY core and valence to Separate states:
>>    recommended: -6.0 Ry (check How Much core charge leaks out of
>> MT-sphere)
>>    Alternatively: Specify charge localization
>>    (between 0.97 and 1.0) to select core state
>>
>> WARNING: R0 for an atom Z = 29.00 too big
>>
>>
>> WARNING: R0 for atom Z = -2 24.00 too big
>>
>>
>> WARNING: R0 for atom Z = 40.00 -3 too big
>>
>>
>> : WARNING: CORE 0667 Zr electrons leak out of MT-sphere!!
>> : WARNING: touch. LCOR and run scf-cycle overlap with core density
>> : WARNING: Gold: rerun lstart with lower E-core separation energy
>>
>> WARNING: R0 for atom Z = -4 34.00 too big
>>
>> lstart ENDS
>> 0.028 0.498u 0:00.60 85.0% 0 +0 k 0 2320 1768 13PF io w
>>
>> even though I changed in the second stage R0 de'initialisation "view
>> outputnn" as shown.
>> When I run SCF-cycle it stops at uplapw1 it displays:
>> Error in LAPW1
>>   SELECT - no energy limits found for L = 0
>>   SELECT - E-E-top bottom -10.31100 -200.00000
>> Please I really need your help and thank you in advance
>> cordially mouna Mesbahi
>>
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>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi