[Wien] the error of "nmr_q0.weigh" for NMR calculations

[Peter Blaha]

Maybe you did the original nmr-calculation in parallel (-p) ???

Or the files in this scratch directory are no longer available ???

Am 21.11.2013 05:46, schrieb Bing Zhou:
> Dear all,
>
> My NMR calculations using "x_nmr_lapw -mode current -filt_curr_o 0 0" kept failed with the following error message:
>
> forrtl: No such file or directory
> forrtl: severe (29): file not found, unit 21, file /global/scratch/umbingz/ulexite-opt-40atoms/nmr_q0/nmr_q0.weigh
> Image              PC                Routine            Line        Source
> nmr                00000000005343AA  Unknown               Unknown  Unknown
> nmr                0000000000532EA6  Unknown               Unknown  Unknown
> nmr                00000000004E5B40  Unknown               Unknown  Unknown
> nmr                00000000004A002F  Unknown               Unknown  Unknown
> nmr                000000000049F537  Unknown               Unknown  Unknown
> nmr                00000000004AD9CD  Unknown               Unknown  Unknown
> nmr                0000000000429721  open_units_               124  open_units.f
> nmr                0000000000412497  init_nmr_                 149  init_nmr.f
> nmr                0000000000410BE8  MAIN__                      8  nmr.f
> nmr                0000000000403B2C  Unknown               Unknown  Unknown
> libc.so.6          0000003DF141ECDD  Unknown               Unknown  Unknown
> nmr                0000000000403A29  Unknown               Unknown  Unknown
> stop error
>
> It seems I need the file of "nmr_q0.weigh" for the NMR calculations, could you please let me know how to produce such a file?
>
> Thank you in advance!
>
> Bing
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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