[Wien] /lapw1para lapw1.def failed in run_lapw

[Laurence Marks]

I do not see anything obvious, except that with an RKmax of 4 you may
not have enough memory. (You did not include the struct file.) I would
reduce it to 2.5 at least for the moment. For certain you should look
at the error files (cat *.error) for more information.

On Thu, Jul 19, 2012 at 12:22 PM, Kondaiah Samudrala
<konda.physics at gmail.com> wrote:
> Dear all,
>
> I am working on CHNO compounds, i modified the Rmax as 4 and GMax as 20,
> according to their NN distance. While running the run_lapw,  i am facing
> same error like
>
>      r2i0n3(1) 5.656u 54.699s 4:09.01 24.24%      0+0k 0+0io 0pf+0w
>      r2i0n3(1) 4431.969u 90.002s 2:33:27.75 49.11%      0+0k 0+0io 0pf+0w
>      r2i0n3(1) 4347.892u 105.587s 2:31:26.18 49.01%      0+0k 0+0io 0pf+0w
>      r2i0n3(1) 4148.235u 103.650s 2:08:04.44 55.33%      0+0k 0+0io 0pf+0w
>      r2i0n9(1) 5.452u 0.068s 5.62 98.10%      0+0k 0+0io 0pf+0w
>      r2i0n9(1) 6.248u 0.104s 6.47 98.05%      0+0k 0+0io 0pf+0w
> **  LAPW1 crashed!
> 0.936u 195.784s 2:38:19.97 2.0% 0+0k 0+0io 174pf+0w
> error: command   /home/gvacrc/Wien2k/lapw1para lapw1.def   failed
>
>>   stop error
>
>
> My .Struct file is in below
>
>     ATOM  1  C          ATOM  3  N
>  RMT(  1)=1.24000 AND RMT(  3)=1.02000
>  SUMS TO 2.26000  LT.  NN-DIST= 2.64241
>
>     ATOM  2  C          ATOM  9  N
>  RMT(  2)=1.24000 AND RMT(  9)=1.02000
>  SUMS TO 2.26000  LT.  NN-DIST= 2.49282
>
>     ATOM  3  N          ATOM  6  O
>  RMT(  3)=1.02000 AND RMT(  6)=1.16000
>  SUMS TO 2.18000  LT.  NN-DIST= 2.36017
>
>     ATOM  4  N          ATOM  7  O
>  RMT(  4)=1.02000 AND RMT(  7)=1.16000
>  SUMS TO 2.18000  LT.  NN-DIST= 2.34625
>
>     ATOM  5  O          ATOM  3  N
>  RMT(  5)=1.16000 AND RMT(  3)=1.02000
>  SUMS TO 2.18000  LT.  NN-DIST= 2.36671
>
>     ATOM  6  O          ATOM  3  N
>  RMT(  6)=1.16000 AND RMT(  3)=1.02000
>  SUMS TO 2.18000  LT.  NN-DIST= 2.36017
>
>     ATOM  7  O          ATOM  4  N
>  RMT(  7)=1.16000 AND RMT(  4)=1.02000
>  SUMS TO 2.18000  LT.  NN-DIST= 2.34625
>
>     ATOM  8  O          ATOM  4  N
>  RMT(  8)=1.16000 AND RMT(  4)=1.02000
>  SUMS TO 2.18000  LT.  NN-DIST= 2.34772
>
>     ATOM  9  N          ATOM 11  H
>  RMT(  9)=1.02000 AND RMT( 11)=0.51000
>  SUMS TO 1.53000  LT.  NN-DIST= 1.64601
>
>     ATOM 10  H          ATOM  9  N
>  RMT( 10)=0.51000 AND RMT(  9)=1.02000
>  SUMS TO 1.53000  LT.  NN-DIST= 1.66697
>
>     ATOM 11  H          ATOM  9  N
>  RMT( 11)=0.51000 AND RMT(  9)=1.02000
>  SUMS TO 1.53000  LT.  NN-DIST= 1.64601
>
>     ATOM 12  N          ATOM 13  H
>  RMT( 12)=1.02000 AND RMT( 13)=0.51000
>  SUMS TO 1.53000  LT.  NN-DIST= 1.58201
>
>     ATOM 13  H          ATOM 12  N
>  RMT( 13)=0.51000 AND RMT( 12)=1.02000
>  SUMS TO 1.53000  LT.  NN-DIST= 1.58201
>
>     ATOM 14  H          ATOM 12  N
>  RMT( 14)=0.51000 AND RMT( 12)=1.02000
>  SUMS TO 1.53000  LT.  NN-DIST= 1.58786
> NN ENDS
>
>
> I am new to wien2k..Pls help me in this
>
> with regards
> S.Appalakondaiah
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi