[Q-e-developers] Bug fix in pwi2xsf.f90

[Ikutaro Hamada]

Dear Q-E developers,

I have found that PW/tools/pwi2xsf.f90 does not work properly when
ATOMIC_POSITIONS crystal
is used.

I have made minor modification to pwi2xsf.90 as attached (modified pwi2xsf.f90 and patch).
It is also modified so that it omits blanks, because VESTA does not display the crystal structure correctly, when the xsf file contains blanks.

Best,
Ikutaro

—
Ikutaro Hamada
Center for Green Research on Energy and Environmental Materials (GREEN)
National Institute for Materials Science (NIMS)
1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan

Phone: +81-29-860-4798
Fax: +81-29-860-4706
E-mail: HAMADA.Ikutaro at nims.go.jp
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