Another point to add: Why you are using so many bands. Your region of interest should be around the gap.
Regards, On Mon, Apr 17, 2017 at 9:29 AM, Sitangshu Bhattacharya < [email protected]> wrote: > Dear Kanak, > > Sometimes this error also gets generated when you launch parallel > processing. Can you try shutting down the parallelism and re-run your QE > structure? If the error disappear, then, you havn't possibly done the > parallelism correctly. Are you using Open MPI? > Sometime back this error popped out in my case, however it got removed > after proper installation of openmpi. > Hope this will work now! > > With regards, > > On Sun, Apr 16, 2017 at 6:16 PM, Kanak Datta <[email protected]> wrote: > >> Dear Dr. Bhattacharya >> >> I have tried cg diagonalization already. It did not work. >> >> Thanks >> Kanak >> >> _______________________________________ >> Kanak Datta >> Graduate Student >> Electrical Engineering and Computer Science >> University of Michigan, Ann Arbor >> >> On Sun, Apr 16, 2017 at 8:24 AM, Sitangshu Bhattacharya < >> [email protected]> wrote: >> >>> Dear Kanak, >>> >>> This is a diagonalization error. My experience is this: You may switch >>> from "david" to "cg" in your relax/scf/nscf QE file and try again. "cg" is >>> most stable and robust. You may also change the pseudo if this does'nt >>> work. But this would hardly required. >>> >>> Regards, >>> Sitangshu >>> >>> On Sun, Apr 16, 2017 at 5:06 PM, Kanak Datta <[email protected]> wrote: >>> >>>> >>>> Dear researchers >>>> >>>> I want to perform GW calculation using Berkeley GW package. To begin >>>> with, however, I need bands simulation with a large number of bands using >>>> pw.x in QE. I am doing a calculation on hBN monolayer now. However, when I >>>> use more than 1000 bands in bands simulation I get the following error: >>>> >>>> Error in routine cdiaghg (983): >>>> problems computing cholesky >>>> >>>> I have seen that the same error occurs for other materials when the >>>> number of bands is very large. Has anyone faced this error before? I will >>>> be very grateful if someone could suggest a way around this problem. >>>> >>>> Thanks in advance >>>> >>>> Kanak Datta >>>> University of Michigan, Ann Arbor >>>> >>>> >>>> >>>> >>>> _______________________________________ >>>> Kanak Datta >>>> Graduate Student >>>> Electrical Engineering and Computer Science >>>> University of Michigan, Ann Arbor >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> >>> -- >>> ********************************************** >>> Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D >>> Assistant Professor, >>> Room No. 2221, CC-1, >>> Nanoscale Electro-Thermal Laboratory, >>> Department of Electrical and Communication Engineering, >>> Indian Institute of Information Technology-Allahabad >>> Uttar Pradesh 211 012 >>> India >>> Telephone: 91-532-2922000 Extn.: 2131 >>> Web-page: http://profile.iiita.ac.in/sitangshu/ >>> Institute: http://www.iiita.ac.in/ >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > ********************************************** > Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D > Assistant Professor, > Room No. 2221, CC-1, > Nanoscale Electro-Thermal Laboratory, > Department of Electrical and Communication Engineering, > Indian Institute of Information Technology-Allahabad > Uttar Pradesh 211 012 > India > Telephone: 91-532-2922000 Extn.: 2131 > Web-page: http://profile.iiita.ac.in/sitangshu/ > Institute: http://www.iiita.ac.in/ > > -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Nanoscale Electro-Thermal Laboratory, Department of Electrical and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ Institute: http://www.iiita.ac.in/
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
