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ahead.
Thank you very much in advance for your attention and time.
V. Mishra
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You cannot expect unique answers. All this may depend on the system AND on
the properties
you are interesting.
Adding RLO: There is a good reason why N (NO) is the default for initso.
RLOs are mainly usefull for elements with semicore p-states ( do you have
them ??)
and for TOTAL
as I do not have a memory shared then during compile I said this option
no
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Did you make a.machines file ?
Please read the UG.
Am 29.02.2012 14:13, schrieb Saba k:
Dear all,
I use Wien2k 10.0,
Mkl 10.2.5.035
Ifort 11.1
on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi
I study a fcc bulk,
It is a complex system and also spin
http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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and thanks in advance
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Dear Prof. Blaha,
I've just re-started the calculations by using a different directory but with
same in- and in*c-files !!!, and NOW the ORB-prog is working fine. ( of course
without recompiling the soft as you suggested, but without doing any different
configuration). To be honest, I don't
Can you do:
ssh localhost and get logged in without password ??
Am 29.02.2012 16:02, schrieb Samaneh J:
Thank you for the answer,
for sure I made the machine file according to the UG.
this is my .machines
granularity:1
1:localhost
1:localhost
1:localhost
1:localhost
then, as I
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In most cases this is because you did the initialization wrong,
probably bad RMT values. Please attach your case.struct file.
2012/2/29 ben amara imen imen.benamara5 at gmail.com:
Hello!
i'm trying to determine the electronic structure of my compound, but when I
run the? SCF, i get the
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xcrysden
bilbao crystallographic server ...
eventually ctreate case.klist_band (just two directions) by hand.
Am 29.02.2012 20:52, schrieb Osama Yassin:
Dear Prof Blaha
With reference of your work in PHYSICAL REVIEW B 79, 165209 2009, about the
band structure as given in Fig 2 and
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