Problem in running the example of Pb metal in EPW

[amosyang]

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

[giustino]

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: Select all

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

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

FG

[Arnie]

Dear Giustino,
Using the latest development branches I reach the following error:

Code: Select all

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

[giustino]

Hi Artur,

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

FG

[sponce]

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

[Arnie]

Dear Samuel,
thank you. Now everything working all right.

Best,
Artur

[Arnie]

The next problem I have with running the epw.x for lead with spin-orbit coupling.
In a CRASH file I can read:

Code: Select all

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     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

[sponce]

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: Select all

EPW/examples/pb/wSOC/epw

I will commit a debug.

You just need to change the following line in the epw.in file

Code: Select all

  epbwrite    = .true.
  epbread     = .false.
  epwwrite    = .true.
  epwread     = .false.
  wannierize  = .true.

Thank you for pointing it to my attention !

Best,

Samuel