[xcrysden] Atoms Info

[m]

Hi

XCrysden shows the atomic information correct in "Bohr" unit but it seems
that there is something wrong with "Alat" unit.
In the following input file I have used "alat" coordinates and XCrysden
converts it correctly to "Bohr" even so it doesn't show the coordinates in
"alat" units correctly.

                                                                 input:

ibrav=0
celldm(1)=2.75899995

ATOMIC_POSITIONS {alat}
C 0.50000000 4.33012711 0.00000000

CELL_PARAMETERS hexagonal
9.00000000 0.00000000 0.00000000
-9.13695958 15.82567816 0.00000000
0.00000000 0.00000000 10.27391917


                                                              XCrysden's
Atoms Info:

Display Coordinates in Units

Bohr : 1.3794999974 11.946820480 0.00000000

          (0.5*2.75899995) (4.33012711*2.75899995) (0.0*0.0)

Alat : 0.055555556 0.481125234 0.00000000


 I appreciate your reply in advance.

Best Wishes, m





----------------------------------------
Masoud Nahali, Ph. D Student
International School for Advanced Studies (SISSA)
Sharif University of Technology
masoud.nahali at gmail.com
alum.sharif.edu/~m_nahali
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