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1. What should be criteria for selecting radius of muffin tin (RMT) of
any atom in WIEN2k code.
http://www.wien2k.at/reg_user/faq/rmt.html
2. How can we choose the K-point value in WIIEN2k code.
increase, increase, increase,... until your property of interest is
converged (preferably for
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I checked your scf and struct files:
a) Please use identical RMT for Ru for the 2 cases. Since RuO2 forces
you to have r(Ru)=2.0), use it also for hcp-Ru.
(I don't think the effect will be very large, but ...)
b) You cannot do these calculations with just ONE k-point !
For metallic Ru you
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Dear users and developers
I have encountered a problem while compiling WIEN2k ver 12.1.
I am running a machine with system Fedora 16 (64 bit version) and with
Intel Core 2 processor. My compiler is gcc-gfortran. I have ATLAS math
library installed.
During compilation process I can see several
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Hello Mostefa,
I am glad the code finally worked for your installation.
I would suggest to try BiCoO3 first without the spin polarization. The spin
polarization is presently not captured in BerryPI. Could you please expand on
why do you need SP?
I never used DFT+U, so I cannot make a comment
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