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<p>I forgot to say that <br>
</p>
<p>Diamond and Al are 'F', but Na is 'B'</p>
<p><br>
</p>
<p>I put 'Generate symmetries'<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de tran@theochem.tuwien.ac.at <tran@theochem.tuwien.ac.at><br>
<b>Enviado:</b> lunes, 6 de noviembre de 2017 02:40:12 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Diamond optimized</font>
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<div class="PlainText">Maybe you should set<br>
0 NUMBER OF SYMMETRY OPERATIONS<br>
in case.struct before executing init_lapw<br>
<br>
<br>
On Monday 2017-11-06 21:24, delamora wrote:<br>
<br>
>Date: Mon, 6 Nov 2017 21:24:14<br>
>From: delamora <delamora@unam.mx><br>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at><br>
>Subject: [Wien] Diamond optimized<br>
><br>
>I am doing calculations with Diamond slightly modified;<br>
>A=3.57, B=3.5701, C=3.5702 (Angstroms)<br>
>C:3/8, 3/8, 3/8<br>
>C:5/8, 5/8, 5/8<br>
>If I initialize in a terminal with<br>
> init<br>
>It gives me the space group 70 Fddd<br>
>but later in symmetry it gives me an error;<br>
><br>
>***************<br>
> next is symmery<br>
>> symmetry (14:12:56) SPACE GROUP CONTAINS INVERSION<br>
>0.001u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w<br>
> ---------- ERROR ------------------<br>
> ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)<br>
> ERROR: is NOT = (number of spacegroup-operations)<br>
> ERROR: MULT: 2 ISYM: 24 NSYM 8<br>
> ERROR: Check your struct file with x sgroup<br>
> ---------- ERROR ------------------<br>
>-----> check in Diamante-ABC.outputs the symmetry operations,<br>
> the point symmetries and compare with results from sgroup<br>
> if you find errors (often from rounding errors of positions), apply x patchsymm<br>
>-----> continue with lstart or edit the Diamante-ABC.struct_st file (c/e/x)<br>
>********************<br>
><br>
>If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it gives me the same error.<br>
>If I use the 'individual mode' it does not give an error<br>
><br>
>I think that this is an error of the program, since the SG has been changed from 227 to 70, so it should have the reduced symmetry incorporated<br>
><br>
>I am using WIEN2k 17.1<br>
><br>
>Pablo<br>
><br>
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