spin orbit and dyn.xml files

Running EPW
1

The phonon phase of the Pb with spin orbit example generates dyn files in xml format.
pb.dyn0
pb.dyn1.xml
pb.dyn2.xml
pb.dyn3.xml

The pp.py python script assums dyn files have no postscript

is it ok to just copy these files as is into the save directory?

i.e. will epw work correctly if the full xml files are copied into the save dir or do they need to be converted into another format?

2

Hi,

Yes, you can copy directly the files in the save directory.

There is only one thing that you need to keep in mind. If you calculated each q-point separately in Quantum Espresso you may need to change the q-point number in the patterns.*.xml files. At the beginning of each file you have the following lines.

<?iotk binary="F"?>
<?iotk qe_syntax="F"?>
<Root>
<IRREPS_INFO>
<QPOINT_NUMBER type="integer" size="1">
2

The line after QPOINT_NUMBER should be the nr of the respective q-point. In other words, 2 if this is q-point nr 2. This number will be the correct value if you calculated all q-points at once on a mesh, otherwise it will be 1.

Best,
Roxana

3

Dear nu2epw,

What Roxana says is correct.

You can also take the python script located in EPW/tests/Inputs/t04/pp.py.

This python script correctly deal with xml files.

Best,

Samuel