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error in running test-suite/epw_soc example 
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Joined: Wed Aug 08, 2018 9:40 am
Posts: 3
University: bejaia university
Post error in running test-suite/epw_soc example
Dear Experts
I am new to EPW i installed QE 6.3
i am trying to test epw_soc example in test-suit with the following steps (serial)
1 pw.x <scf.in> scf.out
2. ph.x <ph.in > ph.out
3.EPW/bin/pp.py < pp.in
4. /qe-6.3/bin/pw.x <scf_epw.in > scf_epw.out
5. /qe-6.3/bin/pw.x <nscf_epw.in > nscf_epw.out
6./EPW/src/epw.x <epw.in > epw.out
my problem is in the step 3
after i run /pp.py < pp.in i get this message


cp: cannot stat 'pb.dyn1.xml': No such file or directory
cp: cannot stat 'pb.fc.xml': No such file or directory
cp: cannot stat 'pb.dyn2.xml': No such file or directory
cp: cannot stat 'pb.dyn3.xml': No such file or directory
cp: cannot stat 'pb.dyn4.xml': No such file or directory
i check
the files pb.dyn1 pb.dyn2 pb.dyn3 pb.dyn4 exist but not in xml format
i did not find the pb.fc or pb.fc.xml file
please help me to solve this problem
thank you
best regards
mohamed


Wed Aug 15, 2018 11:46 am
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 573
University: Oxford
Post Re: error in running test-suite/epw_soc example
Dear mohamed,

The run the SOC example of the test-suite just do

Code:
cd test-suite
make run-custom-test-parallel testdir=epw_soc


This will run the tests automatically.

Regarding your question, because the ph run is done with soc, the python script pp.py expect to find xml formatted files.
You can force ph.x to produce xml by writing in ph.in

Code:
  fildyn   = 'pb.dyn.xml'


Best wishes,
Samuel

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


Thu Aug 16, 2018 4:11 pm
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Joined: Wed Aug 08, 2018 9:40 am
Posts: 3
University: bejaia university
Post Re: error in running test-suite/epw_soc example
Dear Samuel
thank you very much my problem has been solved :) :)
however for eliashberg spectral function
i could not reproduce the results of your paper
so i must use 14x14x14 K_POINTS AUTOMATIC in scf.in file
and
nq1=10,
nq2=10,
nq3=10, in the ph.in file
and in scf_epw.in
K_POINTS AUTOMATIC
14 14 14 0 0 0
and for epw.in i use

nkf1 = 14
nkf2 = 14
nkf3 = 14

nqf1 = 10
nqf2 = 10
nqf3 = 10

nk1 = 3
nk2 = 3
nk3 = 3

nq1 = 3
nq2 = 3
nq3 = 3
please is it correct
best regards
mohamed


Fri Aug 17, 2018 10:43 pm
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 573
University: Oxford
Post Re: error in running test-suite/epw_soc example
Hello,

No, this is incorrect.

The scf.in and ph.in grids must be the one from the EPW coarse grids.
Therefore

Code:
nk1 = 3
nk2 = 3
nk3 = 3

nq1 = 3
nq2 = 3
nq3 = 3


from epw.in, should be the same as your scf_epw.in and ph.in grids, respectively.

The fine grids
Code:
nkf1 = 14
nkf2 = 14
nkf3 = 14

nqf1 = 10
nqf2 = 10
nqf3 = 10


can be whatever you like (typically large).

Best,
Samuel

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


Mon Aug 27, 2018 3:20 pm
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Joined: Wed Aug 08, 2018 9:40 am
Posts: 3
University: bejaia university
Post Re: error in running test-suite/epw_soc example
Dear Samuel
thank you very much
i i successfully got convergence :)
best regards
Mohamed


Mon Sep 10, 2018 11:46 am
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