Dear Pietro! Thank you because of your help. I already download again the pseudopotentials with the form of them : Ta.pbe-hgh.UPF Se.blyp-hgh.UPF Pd.blyp-sp-hgh.UPF So, Are they the GGA functional? There are many the form of psedopotentila. How the way to determine what the form of them is? Your sincerely!
2016-10-25 14:15 GMT+07:00 Pietro Delugas <[email protected]>: > Dear Oanh > > Check that the pseudopotential files that you are using are complete. > Download them again from the QE site. > > Anyway 31 atoms and 20 bands, the computation is going to stop soon > pietro > > > On 25/10/2016 07:15, Oanh Nguyen wrote > > Dear users! > I callculated 'scf" for PdxTaSe2 with input file below. > I don't understand where is the errors when I run it. > The errors is that: FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=2) > # ERROR IN: iotk_getline (iotk_scan.f90:947) > # CVS Revision: 1.23 > # > iostat=5008 > # ERROR IN: iotk_scan_tag (iotk_scan.f90:593) > # CVS Revision: 1.23 > # ERROR IN: iotk_scan (iotk_scan.f90:821) > # CVS Revision: 1.23 > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) > # CVS Revision: 1.23 > # foundl > ....... > can you help me to fix them? > Thank you> > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
