[Pw_forum] The errors from IOTK library

[Oanh Nguyen]

Thank you, I am running again.


2016-10-25 16:06 GMT+07:00 Pietro Delugas <pdelugas at sissa.it>:

> 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>:
>
>> 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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