[Wien] Virtual Crystal Approximation

[Fecher, Gerhard]

If you change Z  of (the atom you initially named) W by one, that is from 74 to 75, then you have Re but NOT W !
Wien does not care how you name an atom but only the number of Z matters and Z=75 is definitely not longer tungsten.


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Hena Das [hd249 at cornell.edu]
Gesendet: Donnerstag, 12. Dezember 2013 00:56
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Virtual Crystal Approximation

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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