By the way, do you want to calculate the FCC structure (diamond structure)? If so, your model/structure is definitely wrong~ For FCC, the primitive cell contains two atoms, one at (0,0,0), another at (1/4,1/4,1/4), and the cell vectors should be as you used.
-- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-07-18 16:41:23,"bamidele ibrahim" <bamideleibrahim at yahoo.com> wrote: 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_ra...@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/20120718/11555ea8/attachment-0001.htm