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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