[Pw_forum] The errors from IOTK library

[Nguyen Chuong]

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" <oanhn54 at gmail.com> đã viết:

> 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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