for isolated C, you need to do spin polarized calculation with the usage of occupation card. See example 11 for details. -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Mon, Mar 7, 2011 at 7:05 PM, Tram Bui <trambui at u.boisestate.edu> wrote: > Dear Emine, > ????? Thank you for your respond. And to answer your chain of questions :), > this is what I have got > -?? First my installation was successful. I have done tons of calculation > for single silicon as well as silicon carbide system and everything works > fine, except when it comes to this single carbon atom calculation. > -?? Second, the erroe message was: "the convergence was not achieved after > 100 interations" (so you can see that the i took really long for this > calculation but no result was given in the end) > -??? Third, we tried the calculation with my thesis advisor computer,it > didn't work and gave out the same problem. > -??? Forth, I have tried to do the calculation using older version of QE, > and it worked!!, but again, isn't the newer version supposed to work better > than the older one? not mention about the fact that it should give more > accurate results. > ??? So now both my advisor and I couldn't figure out why it is not working > with properly in espresso-4.2.1. and I really appreciate any help from > everyone! > > Thank you, > Tram > > On Mon, Mar 7, 2011 at 4:44 PM, Emine Kucukbenli <kucukben at sissa.it> wrote: >> >> Dear Tram Bui, >> Doesnt it bug you that such a simple calculation which almost 'tests' the >> pw.x doesnt work in your installation but seems to work for everyone else? >> :) >> >> ok, sorry lets get serious: was your installation successful? what is the >> error message? how does it stop? can you reproduce the same problem in >> another machine/compiler etc? >> what have you done to locate the problem? >> yadda yadda.. the usual questions which i think you should have asked >> ?yourself before posting.. :) >> >> emine kucukbenli, phd student, sissa, italy >> >> >> Quoting Tram Bui <trambui at u.boisestate.edu>: >> >>> Hi Everyone, >>> ? ? I have post a question regarding the single atom calculation for >>> carbon >>> simple cubic system last month. I was using the ultra-soft >>> pseudopotential >>> of C as :C.pbe-van_ak.UPF. And the calculation ran fine using >>> espresso-4.1.3 >>> (oder version), but not for espresso-4.2.1 (latest version). So would you >>> let me know what might have been my problem? was it my input file or the >>> new >>> version of quantum espresso? I also attached my input file here for more >>> info. >>> >>> Regard, >>> Tram Bui >>> >>> M.S. Materials Science & Engineering >>> trambui at u.boisestate.edu >>> >> >> >> >> ---------------------------------------------------------------- >> ?SISSA Webmail https://webmail.sissa.it/ >> ?Powered by Horde http://www.horde.org/ >> >> > > > > -- > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >