[Wien] NMR error message

[Peter Blaha]

The problem is exactly what it says:

/scratch//nmr_pqx.vector  is not complete.

We can only speculate why this happens. Maybe you again do not have enough
diskspace, or /scratch is not available or ....

Please note: Chemical shift calculations require not ONE vector file (as normal
scf), but SEVEN.   In addition, the vector files are MUCH BIGGER, since we
have approximately a doubled basis set (due to the many NMR-LOs) AND it
contains ALL eigenvalues (and not just 10-20%).

As a rough estimate I'd say you need about 100-300 times more disk-space than
for a scf calculation.

Thus be sure to "clean_lapw -r" your directories, once a case has been finished.


Am 10.09.2013 03:31, schrieb Bing Zhou:
> Dear all,
> After running "x_nmr_lapw -mode in1 -nodes 5", "x_nmr_lapw -mode testval", "x_nmr_lapw", the following error occurred:
>   EXECUTING:     /global/software/wien2k-13/bin/nmr -case chiolite -mode current
>     -green         -scratch /scratch/       -noco
> k-point    1 ... done,  timings (fopv, cs,ci, tot):   3398.72    183.55     73.9
> 0   3656.77
> forrtl: severe (24): end-of-file during read, unit 12, file /scratch//nmr_pqx.ve
> ctor
> 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                00000000004BD119  Unknown               Unknown  Unknown
> nmr                0000000000411661  read_vector2_              64  _tmp_.f
> nmr                0000000000468322  make_fopvec_green          36 _tmp_.f
> nmr                0000000000445144  make_current_             117  _tmp_.f
> nmr                0000000000410C7F  MAIN__                     25  nmr.f
> nmr                0000000000403B2C  Unknown               Unknown  Unknown
> libc.so.6          000000330961ECDD  Unknown               Unknown Unknown
> nmr                0000000000403A29  Unknown               Unknown  Unknown
> stop error
> Could you please let me know how to fix it?
> Best wishes,
> 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
-----------------------------------------