[xcrysden] Small bug in pwi2xsf.sh?
Gabriele Sclauzero
xcrysden@democritos.it
Wed, 05 Jul 2006 12:54:10 +0200
I tried to run the 1.4.1 version with
xcrysden --pw_in <file>
but the option --pw_in is not recognized. Running
xcrysden --pwi <file>
accepts this option but the input file for pwi2xsf then generated has a
mistake, I suppose:
&system
ibrav = 6
celldm(1) = 18
celldm(3) = 4.17629475
nat= 19
CALCULATION= "SCF"
ATOMIC_POSITIONS ANGSTROM
C 1.81396 0.0 0.0
O 2.94454710 0.0 0.0
PT 0.0 0.0 -18.72
PT 0.0 0.0 -16.38
PT 0.0 0.0 -14.04
PT 0.0 0.0 -11.70
PT 0.0 0.0 -9.36
PT 0.0 0.0 -7.02
PT 0.0 0.0 -4.68
PT 0.0 0.0 -2.34
PT 0.0 0.0 0
PT 0.0 0.0 2.34
PT 0.0 0.0 4.68
PT 0.0 0.0 7.02
PT 0.0 0.0 9.36
PT 0.0 0.0 11.70
PT 0.0 0.0 14.04
PT 0.0 0.0 16.38
PT 0.0 0.0 18.72
because the namelist is not ended before the
ATOMIC_POSITIONS card starts. Adding a / after the namelist seems to
work. Can someone confirm this?
Gabriele