[Wien] /lapw1para lapw1.def failed in run_lapw

[Kondaiah Samudrala]

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
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