Thank you, I am running again.
2016-10-25 16:06 GMT+07:00 Pietro Delugas <[email protected]>: > Dear Oahn > > Sorry my previous answer was maybe a little bit cryptic. > > I suggested you to download again the pseudopotentials because in a > from_scratch scf computation the iotk are used only to read pseudopotential > files; the most likely cause of your error is that some of you pseudo is > corrupted. > > The pseudopotentials you use should be all for the same functional. > > So Ta.pbe Se.pbe and Pd.pbe as in your previous input. You can find them > is the site of QE. > > > http://www.quantum-espresso.org/wp-content/uploads/upf_ > files/Ta.pbe-hgh.UPF > > http://www.quantum-espresso.org/wp-content/uploads/upf_ > files/Se.pbe-hgh.UPF > > http://www.quantum-espresso.org/wp-content/uploads/upf_ > files/Pd.pbe-hgh.UPF > > When you download them check that the last line of each .upf file contains > the string > > </UPF> > > regards - pietro > > > > On 25/10/2016 09:45, Oanh Nguyen wrote: > > 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 > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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