[QE-users] restart pw.x md using cp.x outputs

[Zeeshan Ahmad]

Hi,

Is there a way to restart pw.x md calculation with output generated by cp.x code? (The idea is to use equilibrated trajectory generated by cp.x NVT simulation using Nose Hoover thermostat, since md calculation in pw.x does not have an implementation of that thermostat.)

The documentation says for disk_io=‘high’ option in cp.x:

> CP code will write Kohn-Sham wfc files and additional information in data-file.xml in order to restart with a PW calculation or to use postprocessing tools. If disk_io is not set to 'high', the data file written by CP will not be readable by PW or PostProc.


I tried to restart using pw.x (changing name of the prefix_50.save file generated by cp.x to prefix.save file used by pw.x) but got the following error:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while reading from file “/home/azeeshan/test/900/tmp/prefix.wfc1"
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

There was no numbered .wfc file generated by cp.x, only an empty prefix.wfc file is present in outdir tmp/

I am using quantum espresso 6.2.1 compiled with -D__OLDXML flag.

Thanks,
-Zeeshan

--
Zeeshan Ahmad
PhD candidate, Mechanical Engineering
Carnegie Mellon University

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