[Wien] What should be criteria for selection of RMTs?

2013-01-07 Thread SANJAY KUMAR SINGH
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[Wien] What should be criteria for selection of RMTs?

2013-01-07 Thread Stefaan Cottenier
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

[Wien] [SPAM?] Error is BS plotting using hybrid functionals

2013-01-07 Thread Ali Tavana
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[Wien] Electron density at ruthenium nucleus

2013-01-07 Thread Peter Blaha
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

[Wien] case.inhf

2013-01-07 Thread ali ghafari
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[Wien] case.inhf

2013-01-07 Thread f.t...@pci.uzh.ch
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[Wien] case.inhf

2013-01-07 Thread ali ghafari
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[Wien] case.inhf

2013-01-07 Thread f.t...@pci.uzh.ch
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[Wien] gcc-gfortran compilation problem

2013-01-07 Thread Paweł Ficek
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

[Wien] gcc-gfortran compilation problem

2013-01-07 Thread Laurence Marks
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[Wien] BerryPI error

2013-01-07 Thread Oleg Rubel
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