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

[Paolo Giannozzi]

There are flags related to DFT+U in the input of pw2bgw:

     vhub_flag, vhub_file, vhub_diag_nmin, vhub_diag_nmax, 
vhub_offdiag_nmin, vhub_offdiag_nmax

Maybe you need to activate one (or more) of those flags?

Paolo

On 1/22/26 23:23, Ian Shuttleworth wrote:
> 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 <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 <https://drive.google.com/file/ 
> d/1J8ughdPfYg61aB50Y640OR3U_HwZI9x7/view?usp=sharing>
> 
> With thanks
> 
> Ian Shuttleworth
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216