Dear all,

I checked one of examples for the alanine crystal that performs a full optimization (atomic positions and unit cell parameters). I would like to know where the optimized "a", "b", and "c" parameters are stored? And if so, is there a way that I can save them in a file?

Thanks,
RSSC



ALANINE example:
===============================================
Open read card unit 13 name @9xtl_xray.crd
Read coor card unit 13
Close unit 13

! Define the crystal.
Crystal Define Orthorhombic 6.025 12.324 5.783 90.0 90.0 90.0

! Read in an existing crystal transformation file.
Open read card unit 14 name @9xtl_ala.xtl
Crystal Read card unit 14
Close unit 14

! Calculate an energy.
Energy ihbfrq 0 inbfrq 10 imgfrq 10 cutim 999.0

! Perform the minimisation.
Minimise Abnr Lattice Nstep 250 Nprint 50 Tolgrd 0.1 Inbfrq 0 Imgfrq 0

! Save the optimised coordinates.
Open write card unit 17 name @9xtl_alamin1.crd
Write coor card unit 17
* Optimised coordinates for crystalline alanine. The lattice is
* optimised with a = , b = and c = .
*
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