Dear Sir, Thanks a lot
On Fri, Oct 7, 2016 at 7:05 PM, Michael Mehl <mm...@usna.edu> wrote: > [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible > for Automatic Cleanup! (mm...@usna.edu) Add cleanup rule > <https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3DLVHND7MjoxgBGakvoZQT7xZ3O%252F3rDX1smiXxAj6N%252BEo%253D%26token%3DqwPCh8a31O8xLW2%252F35HfKg6%252BmSXIoOED7nnworLV2ruO57Qj7LbuGAMAMDY1cD%252BVoByPdkzPVI9TKCFZ9OKIzvVvb2c12J0dzVL4DAcgLREEXbt3%252FV4KtUlXmkzHwSlHBHYWlCBBdfg%253D&tc_serial=27078230358&tc_rand=502960097&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001> > | More info > <http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=27078230358&tc_rand=502960097&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001> > > Since C and N are neighbors in the periodic table, you could put a > "virtual" atom at the site, with charge Z = 6.5. That would at least give > you the right electron count for the system and preserve the system > symmetry. The downside is that a pseudopotential for "Cargen" or > "Nitrobon" probably doesn't exist, so you'd have to generate it yourself. > I think VASP is able to handle this somehow, but I've never tried it. > > Another alternative is to generate a supercell, randomly populate that > site with C and N atoms, and average over configurations. Look up various > articles by Alex Zunger et al. (http://journals.aps.org/prl/ > abstract/10.1103/PhysRevLett.65.353, to start) on Special Quasirandom > Structures for some hints on how to do this efficiently. The downside of > this is that you'll need a fair number of structures, and you'll lose the > hexagonal symmetry in the individual calculations. > > AFAIK, there aren't any really good solutions for this problem with the > current generation of DFT codes. At one time there was some work with the > Coherent Potential Approximation and KKR (see http://journals.aps.org/ > prb/pdf/10.1103/PhysRevB.67.115109, e.g.), but I don't think any modern > KKR codes are easily available, much less KKR+CPA. > > On Fri, Oct 7, 2016 at 7:50 AM, Krishnaiah Kallamadi < > krishnsust...@gmail.com> wrote: > >> As per my knowledge, >> espresso can't deal with above cif file. Please help me and correct if I >> am wrong. >> >> On Fri, Oct 7, 2016 at 11:33 AM, Andrius Merkys <andrius.mer...@gmail.com >> > wrote: >> >>> [image: Boxbe] <https://www.boxbe.com/overview> This message is >>> eligible for Automatic Cleanup! (andrius.mer...@gmail.com) Add cleanup >>> rule >>> <https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3DXwuYbtQTWmfZGZsFKbO6InxZfjQtGSxrL%252FwuVJ%252FUXAE%253D%26token%3DJUW0Wts7GmUB4X1qCEMY8jvGAd0zfkPK1lTr9NzQRQI0yaxZFlH1MMfBGJfWwNxAn9vrVh0QLSJUWizBuQx1RH1a7mw3Iol2zUDxjiWVehZ%252Bx2PzIhsM%252FIEhy78t1KraT3iv3nEj9prEPJ0yaqyzmA%253D%253D&tc_serial=27072627350&tc_rand=1012971690&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001> >>> | More info >>> <http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=27072627350&tc_rand=1012971690&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001> >>> >>> Dear Krishna, >>> >>> On 07/10/16 08:30, Krishnaiah Kallamadi wrote: >>> >>> In a *cif* file attached below, two different atoms have same atomic >>> positions with occupancy of 0.5. Due to this i am not able to generate >>> *scf.in >>> <http://scf.in>* file from cif2cell program. Please help me. >>> >>> >>> you have to account for a joint 0.5N+0.5C site at this position. I am >>> not sure if/how such thing is possible at QE input, but AFAIK, people are >>> dealing with such models. >>> >>> HTH, >>> Andrius >>> >>> -- >>> Andrius Merkys >>> PhD student at Vilnius University Institute of Biotechnology, SaulÄ—tekio >>> al. 7 >>> LT-10223 Vilnius, Lithuania >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >> >> >> -- >> Thanks and Regards, >> >> K.Krishna >> JRF, AcSIR-RE >> CSIR-SERC >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > > [image: USNA_Gold_Seal.png] > > Michael J. Mehl, Ph.D. > > Kinnear Chair in Physics > > The United States Naval Academy > > Mail Stop 9C > > 572 Holloway Road > > Chauvenet Hall 257 > > Annapolis MD 21402 > > (410)293-6685 > > mm...@usna.edu > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > -- Thanks and Regards, K.Krishna JRF, AcSIR-RE CSIR-SERC
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