Hi,
I am using QE-5.4.0 and I found that pwi2xsf.f90 does not take into account the angstroms unit for CELL_PARAMETERS. Writing in your in put CELL_PARAMETERS bohr or CELL_PARAMETERS angstrom gave me the same output with pwi2xsf.sh and my input file. The code always assume that the input are in bohr and convert it to angstrom for xsf file by multiplying it with 0.5291772108d0 even when the input is already in angstrom . Is this bug fixed in newer version of QE? Dr. Huu Chuong Nguyën (Bob) Postdoc Researcher - Group of Prof. Núria López Institute of Chemical Research of Catalonia (ICIQ) The Barcelona Institute of Science and Technology Av. Països Catalans 16 - 43007 Tarragona (Spain) PB-11 Huu Chuong Nguyën - PERSONAL [email protected]<mailto:[email protected]> - www.iciq.es<http://www.iciq.es/> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
