error in running test-suite/epw_soc example

[espace07]

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

[sponce]

Dear mohamed,

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

Code: Select all

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: Select all

  fildyn   = 'pb.dyn.xml'

Best wishes,
Samuel

[espace07]

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

[sponce]

Hello,

No, this is incorrect.

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

Code: Select all

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: Select all

nkf1 = 14
nkf2 = 14
nkf3 = 14

nqf1 = 10
nqf2 = 10
nqf3 = 10

can be whatever you like (typically large).

Best,
Samuel

[espace07]

Dear Samuel
thank you very much
i i successfully got convergence
best regards
Mohamed