[Wien] Virtual Crystal Approximation

[Hena Das]

Thank you for your suggestions. Yes I realize I was doing wrong. 


________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pblaha at theochem.tuwien.ac.at]
Sent: Thursday, December 12, 2013 1:48 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Virtual Crystal Approximation

You are not doing "virtual crystal approximation" (where one changes the
occupation by a few tenth of an electron), but you are changing the atom.

If you change Z by two, do also the initialization with an atom of Z=Z(W)+1,2,3,...

Am 12.12.2013 00:56, schrieb Hena Das:
> Dear All,
>
> Using Virtual Crystal Approximation I am trying to do total energy calculation by varying occupancy of 5d level of W^+6 ion.
> I did a normal initialization first, and afterwards changed Z in case.struct and case.in2 (not in case.inst) and then submitted a scf calculation.
> Change in occupancy by one worked well. However for higher than one, like two, three or more, I got the following error:
>
> Error in LAPW1
>   'SELECT' - no energy limits found for atom   4  L= 0
>   'SELECT' - E-bottom   -3.51089   E-top -200.00000
>
> I have tried all suggestions given in the "Trouble shooting", but still getting the same error.
>
> Please help me to solve this problem.
>
> Thank you.
>
> Best regards,
> Hena Das
>
>
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
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email: pblaha at theochem.tuwien.ac.at
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