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Problem in running the example of Pb metal in EPW 
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Joined: Mon Feb 29, 2016 4:07 pm
Posts: 12
Post Problem in running the example of Pb metal in EPW
Recently, I am using the EPW to calculate the Pb metal. Yet I am encountered with one serious problem, listed as

" PseudoPot. # 1 for Pb read from file Pb.pz-bhs.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 331 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 2
EPW : 2.09s CPU time, 4.71s wall time


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 20
error while reading from file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
"

I cannot figure out where it is going wrong. Can you help fix it? I just follow the examples of Pb provided by you and made no modifications.

Best regards,
Jiayue Yang

Postdoctoral Researcher
Institute of Mineral Engineering (GHI)
Division of Materials Science and Engineering
Faculty of Georesources and Materials Engineering
RWTH Aachen University
Mauerstrasse 5
52064 Aachen, Germany

Tel: 0049 241 80 94977
Fax: 0049 241 80 92271
E-Mail: yang@ghi.rwth-aachen.de


Mon Feb 29, 2016 4:10 pm
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Joined: Thu Jan 14, 2016 3:04 pm
Posts: 10
Post Re: Problem in running the example of Pb metal in EPW
Hi Jiayue,

We have been making a transition from EPW3 to EPW4. If you are using EPW3
I would suggest that you download EPW4 and try this again. The new tests are
checked regularly on a test farm http://epw.org.uk/Main/TestFarm and should work.

EPW4 will be officially released in the coming weeks, if you want to get the latest
snapshot please do

Code:
svn checkout http://qeforge.qe-forge.org/svn/epw


and then copy epw/branches/sponce/EPW into your QE folder.

FG


Tue Mar 01, 2016 11:39 am
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Joined: Fri Feb 19, 2016 12:01 pm
Posts: 16
Post Re: Problem in running the example of Pb metal in EPW
Dear Giustino,
Using the latest development branches I reach the following error:
Code:
Error: dis_spheres_first_wann is larger than num_bands-num_wann+1

while running the epw.x for lead without spin-orbit coupling.

Do you have any idea how fix it?

Best Regards
Artur


Wed Mar 09, 2016 12:31 pm
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Joined: Thu Jan 14, 2016 3:04 pm
Posts: 10
Post Re: Problem in running the example of Pb metal in EPW
Hi Artur,

Can you please post your input file and config parameters so we can take a look?

FG


Fri Mar 11, 2016 8:11 pm
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 573
University: Oxford
Post Re: Problem in running the example of Pb metal in EPW
Hi Arthur,

The EPW code is now in the trunk of QE. This problem has been solved there.

A quick way to fix it for you now is just to recompile epw INSIDE the /src folder.

Simply issue "make" inside the EPW/src folder.

Best,

Samuel

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Fri Mar 11, 2016 8:20 pm
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Joined: Fri Feb 19, 2016 12:01 pm
Posts: 16
Post Re: Problem in running the example of Pb metal in EPW
Dear Samuel,
thank you. Now everything working all right.

Best,
Artur


Sat Mar 12, 2016 12:38 pm
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Joined: Fri Feb 19, 2016 12:01 pm
Posts: 16
Post Re: Problem in running the example of Pb metal in EPW
The next problem I have with running the epw.x for lead with spin-orbit coupling.
In a CRASH file I can read:
Code:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from elphon_shuffle_wrap : error #         1
     epb files not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


I used a not-modified latest version of input.

Please help me fix this error.

Best Regards,
Artur


Mon Mar 14, 2016 8:41 pm
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 573
University: Oxford
Post Re: Problem in running the example of Pb metal in EPW
Hi Artur,

As you might have notice, the Pb tutorial (http://epw.org.uk/Documentation/FCCLead) is not finished yet.
I currently have other priority tasks but I will try to finish it soon.

There is indeed a mistake in
Code:
EPW/examples/pb/wSOC/epw


I will commit a debug.

You just need to change the following line in the epw.in file
Code:
  epbwrite    = .true.
  epbread     = .false.
  epwwrite    = .true.
  epwread     = .false.
  wannierize  = .true.


Thank you for pointing it to my attention !

Best,

Samuel

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Tue Mar 15, 2016 5:31 pm
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