[Pw_forum] bug found in pwi2xsf.f90

[Huu Chuong Nguyën]

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

hnguyen at iciq.es<mailto:user at iciq.es> - www.iciq.es<http://www.iciq.es/>