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]
<mailto:[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 list
[email protected] <mailto:[email protected]>
http://pwscf.org/mailman/listinfo/pw_forum
<http://pwscf.org/mailman/listinfo/pw_forum>
_______________________________________________ Pw_forum mailing
list [email protected] <mailto:[email protected]>
http://pwscf.org/mailman/listinfo/pw_forum
<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
