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
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
