python script error while preparing data set for epw

[Maitryj]

Hello everyone,

After successful calculation of scf and phonon, while applying the python scfript- "python ../../EPW/bin/pp.py" and entering the prefix I used for my phonon calculation. The script is showing this type of error. And due to this following error I can't run my epw file, because there is an error of xml data not found. Please help me with the solution. I tried to gather all dvscf pattens, dyn files manually but in epw xml data error is still showing. My prefix for calculation is 'rs'. How can I do it in right way ? please reply.

Error:
Traceback (most recent call last):
File "/apps/source/qe-6.6/EPW/bin/pp.py", line 119, in <module>
PAW = hasPAW(prefix)
File "/apps/source/qe-6.6/EPW/bin/pp.py", line 56, in hasPAW
xmldoc = minidom.parse(fname)
File "/usr/lib64/python2.7/xml/dom/minidom.py", line 1921, in parse
return expatbuilder.parse(file)
File "/usr/lib64/python2.7/xml/dom/expatbuilder.py", line 922, in parse
fp = open(file, 'rb')
IOError: [Errno 2] No such file or directory: 'rs.save/data-file-schema.xml'

[hlee]

Dear Maitryj:

It seems that the file of data-file-schema.xml doesn't exist in the directory of rs.save.
It should be there in order to perform some checks.

Sincerely,

H. Lee

[Maitryj]

Dear H. Lee,

Thanks for the quick note!

In the out directory of phonon there is rs.save folder ('rs' is prefix) and the file data-file-schema.xml is present there. Should I take rs.save folder out side from the out directory of phonon folder ? Please reply.

Sincerely,
Maitryj

[Maitryj]

Dear H. Lee,

The problem with python script get solved and save folder containing all the data set for epw is successfully generated. But after that I'm running epw1.in and it's still showing the following error. Where exactly this save folder and rs.save should be ? Please help me with this.

Reading data from directory:
./outrs.save/

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw_readschemafile (1):
xml data file not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

[hpaudya1]

Hi Maitryj,

You said prefix for your calculation is 'rs', but the error message shows 'Reading data from directory: ./outrs.save/'. Could you please double check your prefix in pw and epw calculations?

Best,
Hari

[Maitryj]

Hello Hari,

Thanks for the suggestion. I've checked again and prefix for all the calculation; scf>phonon and scf>nscf>epw1 is same - 'rs'. But there is a rs.save folder in out directory of epw folder. Is this error is due to this folder or what ? I've tried a lot with everything like copying this folder outside of out directory and all. But still xml data error is there. Can you please explain from exactly where epw1 file is reading data ? And how can I solve this error.

Awaiting reply from your end.

Sincerely,
Maitryj

[hlee]

Dear Maitryj:

Regarding reading the inputs to EPW, three input keywords, outdir with prefix and dvscf_dir, are important.

Code: Select all

&inputepw
prefix = 'pb',
...
outdir = './tmp'
dvscf_dir = '../phonon/save'
...

For the example above, the tmp/pb.save folder points to the directory where nscf results, data-file-schema.xml and wavefunctions (wfcX.dat, where X is the wavefunction index), are stored.
All phonon-related files generated by pp.py should be stored in the directory specified by dvscf_dir .

Sincerely,

H. Lee