Sent from my LG phone Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
>Dear Kaloni, > >You can correct it if you read an answer given ONLY yesterday. > >Please also use correct subject name , as "Request" or "NEB calculations", >etc. >does not reflect a real problem. This one requested many times, but ... > >Bests, >Eyvaz. >------------------------------------------------------------------- >Prof. Eyvaz Isaev, >Department of Physics, Chemistry, and Biology (IFM), Linkoping University, >Sweden > >Theoretical Physics Department, Moscow State Institute of Steel & Alloys, >Russia, > >isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > >________________________________ >From: Thaneshwor Kaloni <tkaloni at gmail.com> >To: pw_forum at pwscf.org >Sent: Sun, December 19, 2010 9:51:23 AM >Subject: [Pw_forum] Request > >Dear All, > >I am doping Indium on graphene having 8 atom per unit cell. >When i am running scf, I am getting error as follows. >Can anyone tell me the reason how I can correct it ? > >Yours Sincerely > >Thaneshwor Kaloni >S N Bose kolkata >India > > > total energy = -84.77491243 Ry > Harris-Foulkes estimate = -84.77418035 Ry > estimated scf accuracy < 0.00256499 Ry > > total magnetization = 0.36 Bohr mag/cell > absolute magnetization = 0.38 Bohr mag/cell > > iteration # 7 ecut= 40.00 Ry beta=0.30 > Davidson diagonalization with overlap > ethr = 8.27E-06, avg # of iterations = 3.5 > > negative rho (up, down): 0.441E-04 0.632E-04 > > total cpu time spent up to now is 129.30 secs > > total energy = -84.77550699 Ry > Harris-Foulkes estimate = -84.77522190 Ry > estimated scf accuracy < 0.00184899 Ry > > total magnetization = 0.30 Bohr mag/cell > absolute magnetization = 0.32 Bohr mag/cell > > iteration # 8 ecut= 40.00 Ry beta=0.30 > Davidson diagonalization with overlap > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from cdiaghg : error # 102 > diagonalization (ZHEGV*) failed > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > >-- >Thaneshwor P Kaloni > > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum
