[Wien] nnn error in lapw1

[EB Lombardi]

Dear Prof Blaha

The shift to the left seems to be a Netscape e-mail bug: in the e-mail I 
sent all lines starting with a blank character are shifted to the left, 
including the local rotation marices.

The struct file actually used is attached as a ZIP file.

The "'NN' - nnn too small"  problem does not occur for smaller struct 
files (eg only two inequivalent atoms).

Regards

Enrico Lombardi


Peter Blaha wrote:

>>I recently reran a Wien2k_01 calculation using Wien2k_04 (after using
>>100atomfix). In Wien2k_01 the calculation ran fine, however using Wien2k_04,
>>lapw1c crashes immediately with the following error message
>>
>>'NN' - nnn too small
>>
>>This occurs both for wien2k compiled using ifc70 / mkl60 as well as when using
>>--------- N in diamond 64 (2x2x2 fcc) with wien2k
>>P                           20
>>            RELA
>>13.206546 13.206546 13.206546 90.000000 90.000000 90.000000
>>ATOM  -1: X= 0.0000000 Y= 0.0000000 Z= 0.0000000
>>         MULT= 1          ISPLIT= 4
>>C          NPT=  781  R0=.000100000 RMT=   1.38000   Z:   6.00000
>>LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
>>                    0.4082483 0.7071068 0.5773503
>>                   -0.8164966 0.0000000 0.5773503
>>ATOM  -2: X= 0.0002972 Y= 0.4998519 Z= 0.0002972
>>         MULT= 3          ISPLIT= 8
>>     -2: X= 0.4998519 Y= 0.0002972 Z= 0.0002972
>>     -2: X= 0.0002972 Y= 0.0002972 Z= 0.4998519
>>    
>>
>
>Check your struct file! At least the one above is not valid.
>The atomic positions of the equivalent atoms (after MULT) are shifted to
>the left!
>
>PS: Upgrade mkl60 to 70, it's significant faster (and free).
>
>                                      P.Blaha
>--------------------------------------------------------------------------
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>--------------------------------------------------------------------------
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>  
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20041004/38c2536a/attachment.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: N_diam_64__sp_RKM50_wien2k_04.zip
Type: application/zip
Size: 1227 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20041004/38c2536a/N_diam_64__sp_RKM50_wien2k_04.zip