[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