[Pw_forum] pp.x name=LDA_PLUS_U_KIND (developers)

[Fernando Reboredo]

Dear All,
I manage to pass the input stage of pp.x (thanks a lot for the advise) 
but I got the following error:
########################################################################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=-1)
# ERROR IN: iotk_scan_dat (iotk_dat+INTEGER1_0.f90:563)
# CVS Revision: 1.27
# Dat not found
name=LDA_PLUS_U_KIND
########################################################################################################################

Indeed, am running an LDA+U calculation in pwscf! (I acknowledge 
influence of Nichola Marzari in my attempt).
It seams from the error message pp.x cannot handle LDA+U data.

I found the keyword "LDA_PLUS_U_" in an xml file at 
./pwscf.save/data-file.xml
...
    <LDA_PLUS_U_CALCULATION type="logical" size="1">
T
     </LDA_PLUS_U_CALCULATION>

Is there any hack that I can do to read the wave-function? Is the format 
for LDA_U different?
Can I just change that keyword?

Thanks
Fernando Reboredo

On 10/2/13 10:26 AM, Giuseppe Mattioli wrote:
> Dear Fernando
> If you are using a 5.X version you can find several examples in
>   .../yourQE-5.X/PP/examples
> HTH
>
> Giuseppe
>
>
> On Wednesday 02 October 2013 15:59:38 Fernando Reboredo wrote:
>> Dear All,
>> Can someone send me an example for a complete input file for post
>> processing program pp.x?
>>
>> It might be helpful to add a example to the documentation on
>> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html.
>>
>> I can appreciate that the documentation on quantum espresso has improved
>> considerably since the
>> last time I used it six years ago.
>>
>> Fernando Reboredo
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
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