[Wien] Virtual Crystal Approximation

Fecher, Gerhard fecher at uni-mainz.de
Thu Dec 12 07:13:43 CET 2013

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.


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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