<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Kaloni,<br><br>You can correct it if you read an answer given ONLY yesterday.<br><br>Please also use correct subject name , as "Request" or "NEB calculations", etc. does not reflect a real problem. This one requested many times, but ...<br><br>Bests,<br>Eyvaz.<br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr
size="1"><b><span style="font-weight: bold;">From:</span></b> Thaneshwor Kaloni <tkaloni@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Sun, December 19, 2010 9:51:23 AM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] Request<br></font><br>
Dear All,<br><br>I am doping Indium on graphene having 8 atom per unit cell.<br>When i am running scf, I am getting error as follows.<br>Can anyone tell me the reason how I can correct it ?<br><br>Yours Sincerely<br><br>Thaneshwor Kaloni<br>
S N Bose kolkata<br>India<br><br><br> total energy = -84.77491243 Ry<br> Harris-Foulkes estimate = -84.77418035 Ry<br> estimated scf accuracy < 0.00256499 Ry<br><br> total magnetization = 0.36 Bohr mag/cell<br>
absolute magnetization = 0.38 Bohr mag/cell<br><br> iteration # 7 ecut= 40.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 8.27E-06, avg # of iterations = 3.5<br>
<br> negative rho (up, down): 0.441E-04 0.632E-04<br><br> total cpu time spent up to now is 129.30 secs<br><br> total energy = -84.77550699 Ry<br> Harris-Foulkes estimate = -84.77522190 Ry<br>
estimated scf accuracy < 0.00184899 Ry<br><br> total magnetization = 0.30 Bohr mag/cell<br> absolute magnetization = 0.32 Bohr mag/cell<br><br> iteration # 8 ecut= 40.00 Ry beta=0.30<br>
Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from cdiaghg : error # 102<br> diagonalization (ZHEGV*) failed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br> stopping ...<br><br><br clear="all"><br>-- <br>Thaneshwor P Kaloni<br><br><br>
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