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<p>If I do the same with Al <br>
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<p>That is, I take the Al structure and modify the ABC parameters slightly so that the system is now orthorhombic<br>
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<p>it gives the same error, but with Na it does not give an error<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> delamora<br>
<b>Enviado:</b> lunes, 6 de noviembre de 2017 02:24 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> Diamond optimized</font>
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I am doing calculations with Diamond slightly modified;</div>
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A=3.57, B<span>=3.5701, C<span>=3.5702 (Angstroms)</span></span></div>
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<span><span>C:3/8, <span><span>3/8, <span><span>3/8</span></span></span></span></span></span><span><span><br>
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<span><span>C:5/8, <span><span>5/8, <span><span>5/8</span></span></span></span></span></span></div>
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<span><span><span><span><span><span>If I initialize in a terminal with</span></span></span></span></span></span></div>
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<span><span><span><span><span><span> init<br>
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<span><span><span><span><span><span>It gives me the space group 70 Fddd</span></span></span></span></span></span></div>
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<span><span><span><span><span><span>but later in symmetry it gives me</span></span></span></span></span></span> an error;</div>
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<div> 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>
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<div>If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it gives me the same error.</div>
<div>If I use the 'individual mode' it does not give an error</div>
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<div>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</div>
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<div>I am using WIEN2k 17.1</div>
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<div>Pablo<br>
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