[Pw_forum] xcrysden error:***.rx.in is not pwscf input file
Tone Kokalj
tone.kokalj at ijs.si
Tue Nov 27 15:04:05 CET 2007
On Tue, 2007-11-27 at 21:19 +0800, xu yuehua wrote:
> ok .i will put my ***.rx.in here :i put it into XCRYSDEN.BUT
> THE ERROR SAYS::**,rx.in is not pwscf input file !
On my computer xcrysden says:
invalid number: incomprehensible list input
apparent state: internal I/O
lately reading sequential formatted internal IO
Luckily xcrysden is picky enough to complain against your input file,
because there is typo therein. In particular:
> ATOMIC_POSITIONS { crystal }
> H 0.1102739014 -0.0774290299 0.6115517241
> H 0.1389927901 -0.0435013455 1.0285862069
> H -0.1054664601 0.0215451112 0.6018620690
> H -0.1078330245 -0.0413062600 0.2584827586
> H -0.1324189999 0.1241055395 1.0127586207
> H - 0.0719001157 0.1095391668 0.5982068966
Notice the whitespace after minus sign for last x-coordinate:
- 0.0719001157
Regards, Tone
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