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Dear Haicheng,
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<div class="">pw2wannier90 is also able to run on multiple processors in my experience, but unless you set the input parameter “wf_collect" to “true" in the scf/nscf calculation input files, you must run it with the same number of processors as the scf/nscf
calculations.</div>
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<div class="">If you are using an HPC machine where the calculations are done on a set of compute nodes with some associated local hard disks, you many need to copy the wfc files generated by the scf/nscf calculations back to a suitable location where you can
then reuse them for the pw2wannier90 calculation. Alternatively avoid this step by running the pw2wannier90 calculation back-to-back with the scf/nscf in a single workflow.</div>
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<div class="">Best wishes,</div>
<div class="">Arash</div>
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— <br class="">
Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, CDT in Theory and Simulation of Materials<br class="">
Imperial College London</div>
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<div class="">On 25 Apr 2017, at 11:49, Haichang Lu <<a href="mailto:hl432@cam.ac.uk" class="">hl432@cam.ac.uk</a>> wrote:</div>
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<div class="">Dear all,<br class="">
I am using pw2wannier90.x to generate bloch state overlap. However, it said that error of opening seedname.wfc1 file in pw2wan.out.<br class="">
When calculating nscf, the wfc file is not written. However, the wfc file comes up during the calculation and disappear after it finished.<br class="">
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I wonder why pw2wannier90 need wfc file and how can i write it?<br class="">
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I use multiple processor in nscf calculation but pw2wannier90 can only do 1 single process calculation. Should I use 1 processor to generate only wfc1 file?<br class="">
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Thanks<br class="">
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-- <br class="">
Haichang Lu<br class="">
Department of Engineering , University of Cambridge<br class="">
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Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge<br class="">
CB3 0FA, United Kingdom<br class="">
<br class="">
St. Edmund's college<br class="">
Tel: +44(0) 7778 392573<br class="">
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