I am interested in the formation energy. I've searched the mailing
address, but I still can't get it. I found the definition of formation
energy is like this (Ga15MnN16 for example) :
formation energy = total ENE of Ga15MnN16 -15*total ENE for Ga metal in
standard state structure - 1* total EN
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Sounds like a nasty problem … In terms of strategy, I think the first
thing should be to find out if the node is really to blame. If so,
you have to convince the admins and/or find a way to avoid it. If
not, you can turn to figuring out whatever els
Hello,
I'd suggest trying three things.
First of all - does your cluster allow running interactive jobs? If yes,
than you should create an interactive job to run /bin/bash. I'm not
familiar with PBS, but in SGE/OGE if you print cluster queues with
"qstat -f" you'll see "I" in column qtype whi
Dear Bramhachari,
It seems this is an issue of the ifort 13 compiler,
I don't have the problem with the 11 version that i used a long time ago, but
only with 13 (actually I don't have other versions installed, unfortunately)
I did not find fast where the problem is located, maybe you can use a ne
Dear Subhasis
I have the same problem when using ifort 13.x.x but not with 11.x.x
try a newer version of the compiler
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
Dear Prof.Blaha & Tran
I'm calculating electronic band structure of KTiOPO4 & isostructural
crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But
my calculations show metallic.
According to these calculations the bottom of the conduction band crosses
the fermi level,The gap
If you look at your file, you have 248 states in the first part of
case.scf, and 48 later.
Check the second line of your case.in2, which will be (different values)
something like
-14.001104.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
Put a space or two before the second numb
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