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 >
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