Dear Oanh, Look at your downloaded pseudopotentials. For example, Ta.pbe...means that is used PBE function of GGA approximations.
Best Vào 25-10-2016 16:22, "Oanh Nguyen" <[email protected]> đã viết: > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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