Dear GAO, ? Thanks for the explanation, i have tried it , it produced the same result.
? Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. ________________________________ From: GAO Zhe <flux_ray12 at 163.com> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Wednesday, July 18, 2012 10:30 AM Subject: Re: [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed". If there is no model/structure problem, then you can try to set diagonalization='cg' in&electrons namelist, although this method will decrease the calculation speed due to the poor parallel performance. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea ? At 2012-07-18 13:30:15,"bamidele?ibrahim"?<bamideleibrahim at yahoo.com> wrote: Dear all, >? I am running scf calculation? and relax with the input file below: >&control >? calculation = 'relax', >? prefix='MgSe' >? pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS', >? outdir='./', >/ >&system >? ibrav=0, >? nat=8, >? celldm(1)= 11.32, >? ntyp=2, >? ecutwfc = 50.0, >/ >&electrons >?mixing_beta = 0.9 >?conv_thr = 1.0d-9 >/ >&ions >ion_dynamics ='bfgs' >/ >ATOMIC_SPECIES >Mg 24.305? Mg.pz-n-kjpaw.UPF >Se 78.963? Se.pz-n-kjpaw.UPF >CELL_PARAMETERS >?? 0.000 0.49 0.49 >?? 0.49? 0.000 0.49 >?? 0.49 0.49 0.000 > >ATOMIC_POSITIONS >Mg 0.00000000? 0.00000000?? 0.00000000 >Mg 0.00000000? 0.50000000?? 0.50000000 >Mg 0.50000000? 0.00000000?? 0.50000000 >Mg 0.50000000? 0.50000000?? 0.00000000 >Se 0.25000000? 0.25000000?? 0.25000000 >Se 0.75000000? 0.75000000?? 0.25000000 >Se 0.75000000? 0.25000000?? 0.75000000 >Se 0.25000000? 0.75000000?? 0.75000000 > >K_POINTS (automatic) >6 6 6? 1 1 1 > >In both cases, it crashes and produces this error: > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >???? from cdiaghg : error #??????? 42 >???? diagonalization (ZHEGV*) failed >?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >Can anybody in the house tell me what i have done wrong. >????????????????????????????????????????????????????? > > >Adetunji Bamidele Ibrahim(PhD Student) >Department of physics,University of Agriculture, >Abeokuta, Ogun State,Nigeria. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120718/519c4213/attachment.htm
