<div dir="ltr"><pre>Got the error after simulating the file into different directory <br></pre><pre>\n stop error \n
error: command /home/dps/WIEN2K/symmetry symmetry.def failed
0.025u 0.003s 0:00.06 33.3% 0+0k 824+8io 1pf+0w
#12 0xffffffffffffffff
#11 0x559f9d0dffb9
#10 0x14c616591b96
#9 0x559f9d0dff8e
#8 0x559f9d0e0312
#7 0x559f9d0e8f67
#6 0x14c616e955b8
#5 0x14c616e95482
#4 0x14c616e92b93
#3 0x14c616e91a33
#2 0x14c616d1b68d
#1 0x14c616d1aec5
#0 0x14c616d1a31a
Error termination. Backtrace:
Fortran runtime error: End of file
> symmetry (10:38:24) At line 67 of file latsym.f (unit = 20, file = 'test_Structure.struct')
next is symmery
Number and name of space group: 111 (P -4 2 m)
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: -42m -42m D2d
Names of point group: -42m -42m D2d
Names of point group: 2 2 C2
Names of point group: 2 2 C2
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: 2 2 C2
Names of point group: 1 1 C1
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: 2 2 C2
Names of point group: 2 2 C2
Names of point group: -42m -42m D2d
Names of point group: -42m -42m D2d
> sgroup (10:38:24) 0.002u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
next is sgroup
0.203u 0.003s 0:00.21 95.2% 0+0k 392+2768io 2pf+0w
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 29)=2.18000 AND RMT( 6)=2.18000
ATOM 29 As12 ATOM 6 Ga5
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 28)=2.18000 AND RMT( 5)=2.18000
ATOM 28 As11 ATOM 5 Ga4
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 27)=2.18000 AND RMT( 11)=2.18000
ATOM 27 As10 ATOM 11 Ga10
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 26)=2.18000 AND RMT( 11)=2.18000
ATOM 26 As9 ATOM 11 Ga10
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 25)=2.18000 AND RMT( 17)=2.18000
ATOM 25 As8 ATOM 17 Ga16
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 24)=2.18000 AND RMT( 16)=2.18000
ATOM 24 As7 ATOM 16 Ga15
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 23)=2.18000 AND RMT( 4)=2.18000
ATOM 23 As6 ATOM 4 Ga3
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 22)=2.18000 AND RMT( 3)=2.18000
ATOM 22 As5 ATOM 3 Ga2
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 21)=2.18000 AND RMT( 8)=2.18000
ATOM 21 As4 ATOM 8 Ga7
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 20)=2.18000 AND RMT( 8)=2.18000
ATOM 20 As3 ATOM 8 Ga7
SUMS TO 3.68000 LT. NN-DIST= 4.61573
RMT( 19)=2.18000 AND RMT( 2)=1.50000
ATOM 19 As2 ATOM 2 B 1
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 18)=2.18000 AND RMT( 1)=2.18000
ATOM 18 As1 ATOM 1 Ga1
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 17)=2.18000 AND RMT( 25)=2.18000
ATOM 17 Ga16 ATOM 25 As8
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 16)=2.18000 AND RMT( 24)=2.18000
ATOM 16 Ga15 ATOM 24 As7
SUMS TO 4.36000 LT. NN-DIST= 4.61573
STOP NN ENDS
RMT( 15)=2.18000 AND RMT( 27)=2.18000
ATOM 15 Ga14 ATOM 27 As10
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 14)=2.18000 AND RMT( 26)=2.18000
ATOM 14 Ga13 ATOM 26 As9
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 13)=2.18000 AND RMT( 29)=2.18000
ATOM 13 Ga12 ATOM 29 As12
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 12)=2.18000 AND RMT( 28)=2.18000
ATOM 12 Ga11 ATOM 28 As11
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 11)=2.18000 AND RMT( 26)=2.18000
ATOM 11 Ga10 ATOM 26 As9
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 10)=2.18000 AND RMT( 29)=2.18000
ATOM 10 Ga9 ATOM 29 As12
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 9)=2.18000 AND RMT( 28)=2.18000
ATOM 9 Ga8 ATOM 28 As11
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 8)=2.18000 AND RMT( 21)=2.18000
ATOM 8 Ga7 ATOM 21 As4
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 7)=2.18000 AND RMT( 22)=2.18000
ATOM 7 Ga6 ATOM 22 As5
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 6)=2.18000 AND RMT( 29)=2.18000
ATOM 6 Ga5 ATOM 29 As12
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 5)=2.18000 AND RMT( 28)=2.18000
ATOM 5 Ga4 ATOM 28 As11
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 4)=2.18000 AND RMT( 23)=2.18000
ATOM 4 Ga3 ATOM 23 As6
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 3)=2.18000 AND RMT( 22)=2.18000
ATOM 3 Ga2 ATOM 22 As5
SUMS TO 3.68000 LT. NN-DIST= 4.61573
RMT( 2)=1.50000 AND RMT( 19)=2.18000
ATOM 2 B 1 ATOM 19 As2
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 1)=2.18000 AND RMT( 18)=2.18000
ATOM 1 Ga1 ATOM 18 As1
NAMED ATOM: As12 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As11 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As10 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As9 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As8 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As7 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As6 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As5 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As4 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As3 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As2 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga16 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga15 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga14 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga13 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga12 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga11 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga10 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga9 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga8 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga7 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga6 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga5 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga4 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga3 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga2 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: B 1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga1 Z changed to IATNR+999 to determine equivalency
iix,iiy,iiz 2 2 3 63.957425999999998 63.957425999999998 63.957425999999998
DSTMAX: 35.496371430000003
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]
next is nn
next is setrmt
</pre></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 20, 2019 at 1:01 AM <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">If I execute init_lapw using Super_Cell_Replaced_By_One_Atom.struct<br>
then there is no problem. Copy the struct file in a new directory<br>
and do init_lapw.<br>
<br>
<br>
On Sunday 2019-05-19 19:11, Indranil mal wrote:<br>
<br>
>Date: Sun, 19 May 2019 19:11:34<br>
>From: Indranil mal <<a href="mailto:indranil.mal@gmail.com" target="_blank">indranil.mal@gmail.com</a>><br>
>To: <a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a><br>
>Subject: Re: [Wien] Regarding Super cell<br>
><br>
><br>
><br>
>On Sun, May 19, 2019 at 10:39 PM Indranil mal <<a href="mailto:indranil.mal@gmail.com" target="_blank">indranil.mal@gmail.com</a>> wrote:<br>
><br>
><br>
>On Sun, May 19, 2019 at 8:33 PM <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
> Hi,<br>
><br>
> The message<br>
> "At line 130 of file insld.f (unit = 20, file = 'B1Ga72As_LDA_MBJ.struct')"<br>
> says that there is something wrong in the struct file. Send it such that<br>
> we can have a look at it.<br>
><br>
> F. Tran<br>
><br>
> On Sunday 2019-05-19 15:32, Indranil mal wrote:<br>
><br>
> >Date: Sun, 19 May 2019 15:32:08<br>
> >From: Indranil mal <<a href="mailto:indranil.mal@gmail.com" target="_blank">indranil.mal@gmail.com</a>><br>
> >Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
> >To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
> >Subject: [Wien] Regarding Super cell<br>
> ><br>
> >Dear sir/ Users<br>
> > After making a 223 super cell for a (216 F43m) space group I'm trying to replace one host atom (anion<br>
> >or cation) with a smaller size atom then in Xcrysden the smaller atom not showing bond to any atoms. Along with this the<br>
> >structure file changes by xnn if I do accept the and start xsgroup then the space group changes after accepting that I am<br>
> >getting the error <br>
> >Commandline: x lstart -p<br>
> >Program input is: "5 -6.0 "<br>
> ><br>
> > SELECT XCPOT:<br>
> > recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]<br>
> > LDA [( 5)]<br>
> > WC [(11) GGA of Wu-Cohen 2006]<br>
> > PBESOL [(19) GGA of Perdew etal. 2008]<br>
> > SELECT ENERGY to separate core and valence states:<br>
> > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br>
> > ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state<br>
> >At line 130 of file insld.f (unit = 20, file = 'B1Ga72As_LDA_MBJ.struct')<br>
> >Fortran runtime error: End of file<br>
> ><br>
> >Error termination. Backtrace:<br>
> >#0 0x14f62065831a<br>
> >#1 0x14f620658ec5<br>
> >#2 0x14f62065968d<br>
> >#3 0x14f6207cfa33<br>
> >#4 0x14f6207d001a<br>
> >#5 0x14f6207ccfcd<br>
> >#6 0x14f6207d112c<br>
> >#7 0x14f6207d24bc<br>
> >#8 0x562615f286ca<br>
> >#9 0x562615f2ed95<br>
> >#10 0x562615f23e2e<br>
> >#11 0x14f61fcb7b96<br>
> >#12 0x562615f23e59<br>
> >#13 0xffffffffffffffff<br>
> >0.064u 0.000s 0:00.06 100.0% 0+0k 0+512io 0pf+0w<br>
> >error: command /home/dps/WIEN2K/lstart lstart.def failed<br>
> ><br>
> ><br>
> >How ever If I do not accept the space group change then I got the error MULT not equal please check xnn out file.<br>
> ><br>
> >please help<br>
> ><br>
> >_______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
><br>
><br>
>_______________________________________________<br>
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SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>