[QE-users] pw2bgw - Hubbard U not valid?

[Ian Shuttleworth]

Dear users

I am using QE to prepare files for Berkeley GW

I am attaching my test files using the same layout distributed in the 'silicon' example in the following set (under the 'DFT' folder):

https://github.com/BerkeleyGW/BerkeleyGW-examples

My input files for the first to stages are in the following link - briefly, if I remove the following 'Hubbard U' lines from the 'in' files (the scf and bands calculations performed by pw.x) the pw2bgw calculation successfully converges:

HUBBARD {atomic}
U Ti-3d 4.50


If I leave the lines in, I get the following error message when running pw2bgw:


     stopping ...
     Error in routine davcio (13):
     error writing file "/dss/dsshome1/06/go54mir2/ti_o2/trial_1/02wfn/./test.hub2"


Can Hubbard U calculations be processed by pw2bgw and if not, is there a fix / workaround?

My input files are here

https://drive.google.com/file/d/1J8ughdPfYg61aB50Y640OR3U_HwZI9x7/view?usp=sharing

With thanks

Ian Shuttleworth

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