Dear all,
This message is an addition to my previous one. I try to make
calculations for semiconductor with one electron in the conductivity
band. I supposed that is was possible by setting NELEC in SYSTEM equal
to the number of electrons in neutral cell plus one. The extra charge, as
it follows from the manual, has to be compensated by positive backgrounds.
But it does not work! The answer of the code is 'charge is wrong'. Why? Is
it still not implemented?
Vladlen P. Zhukov, chief research associate,
Institute of Solid State Chemistry,
Russian Academy of Sciences,
Ekaterinburg,
Russia
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