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 <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101219/1ae67ded/attachment.htm
