[Wien] Ubuntu premature STOP during initialize calc.

[Laurence Marks]

The "STOP" is not an error, it is normal termination.

You may want to adjust the R0 values from what you have, please see
earlier in the mail list.

2011/3/12 iaki island <iakovos.island at gmail.com>:
> Dear All,
> I am new to WIEN but nevertheless I successfully installed on Ubuntu 10.04
> on both my laptop (Lenovo Thinkpad T500) and Desktop (Dell Inspiron) both
> 32bit. All compile.msg files are empty of Errors.
> The problem I am having is the following and I cannot find a similar one in
> the forums. During the initialization I get premature STOP commands which in
> the end stop the full initialization.
> For example, during "xnn" the output is:
> ------------------------------------------------------------
>
> Invalid null command.
> STOP NN ENDS
>  specify nn-bondlength factor: (usually=2) [and optionally dlimit (about
> 1.d-5)]
>
>  DSTMAX:   20.000000000000000
>  NAMED ATOM: Ti1       Z changed to IATNR+999 to determine equivalency
>
>     ATOM  1  Ti1        ATOM  2  C
>  RMT(  1)=2.05000 AND RMT(  2)=1.81000
>  SUMS TO 3.86000  LT.  NN-DIST= 4.08937
>
>
>     ATOM  2  C          ATOM  1  Ti1
>  RMT(  2)=1.81000 AND RMT(  1)=2.05000
>  SUMS TO 3.86000  LT.  NN-DIST= 4.08937
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
>
> ------------------------------------------------------------
>
> During "x lstart"
> ----------------------------------------
> Invalid null command.
>   SELECT XCPOT:
>   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>
>                 5: LSDA
>                11: WC-GGA (Wu-Cohen 2006)
>                19: PBEsol-GGA (Perdew etal. 2008)
>   SELECT ENERGY to separate core and valence states:
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>
>   ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
> select core state
> STOP LSTART ENDS
> 0.2u 0.0s 0:00.29 100.0% 0+0k 0+776io 0pf+0w
>
> ------------------------------------------------------------
>
> At this stage the initialization does not let me go any further. On viewing
> *.outputst I find the first two lines have warnings:
>
> --------------------------------------------------------------------
> WARNING: R0 for atom    1 Z= 22.00 too big
>
>
> WARNING: R0 for atom    1 Z= 22.00 too big
>
> --------------------------------------------------------------------
>
> Any ideas?
> Iakovos
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.