Thank you, Dr. Martin Pieper, for your suggestions. On Mon, Feb 13, 2017 at 3:12 PM, pieper <pie...@ifp.tuwien.ac.at> wrote:
> > The problem will be in the .struct you started from. You say yourself that > the structure does not look like diamond in xcrysden. Don't change the > .struct file in a case directory and restart the scf. The calculation > relies on consistency of various input files. > > The standard advice seems to be: > > start a new case in fresh directory, > generate (preferably from w2web) a new struct file, > inspect it with xcrysden (there is no meaning in wasting CPU-time for > scf-cycles on wrong structures), > proceed with the initialization (check the nearest neighbor distances in > outputnn to see if you got the units in struct right) > and start the scf only when everything went ok. > > ... and keep fingers crossed > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > Am 13.02.2017 09:18, schrieb Abhilash Patra: > >> Dear Wien2k users, >> I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I >> want to calculate the band gap of C, Si, and Ge with the diamond >> structure. >> To generate my struct file I used: No. of Atoms-1, Space group- >> 227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT >> automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate >> calculation with all the default values and run SFC as there is no >> warning in the STDOUT. >> But when I see the structure in the Xcrysden the figure is not looking >> like diamond structure. And the band plot shows no gap >> >> : GAP: -99999. Ry = -9999. eV ( metallic ) >> >> I have already tried the structure : Atom=1, FCC, a=3.567, one atom at >> (0,0,0) and other position at (0.25,0.25,0.25). This gives >> diamond-likee structure but in the STDOUT file it gives some warning >> like >> >> warning: !!! Struct file is not consistent with space group found. >> Number and name of space group: 227 (F d -3 m) [origin choice 2] >> >> and SCF gives error like >> >> head: cannot open ‘WIEN2k.inm’ for reading: No such file >> or directory >> head: cannot open ‘WIEN2k.inm’ for reading: No such file >> or directory >> no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 ! >> >> stop error >>> >> >> Please suggest me about the struct file which will give the results >> for all like LDA, PBE and mGGAfunctionals >> >> Thanks >> >> -- >> >> Abhilash Patra >> Research Scholar(Ph.D.) >> School of Physical science >> NISER,BBSR >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html > -- Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR
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