[Pw_forum] The errors from IOTK library

[Pietro Delugas]

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 <pdelugas at sissa.it 
> <mailto:pdelugas at sissa.it>>:
>
>     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>
>>
>>
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