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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120717/9d781818/attachment-0001.htm
