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<p>Dear <span>Javier, <br /><br /></span>As the manual says, {ibrav=0}: "crystal axis provided in input: see card CELL_PARAMETERS".<br />With ibrav=0, you only specify the cell parameters. Remove space_group and uniqueb, and specify all of the atoms in the cell.<br /><br />Alternatively, if you use space_group, you specify only the irreducible atoms (i.e. like in a cif file).<br />But, you must specify celldm values and not CELL_PARAMETERS. Ibrav must be then non-zero and correspond to the space group. Also, make sure that you use uniqueb correctly. <br /><br />Also, I wonder why your ecutwfc is so high. <br /><br />Best regards. <br />Andrii </p>
<p>W dniu 2020-10-26 17:41, Javier GONZALEZ PLATAS napisał:</p>
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<div>Hello</div>
<div>I'm trying to use space-group directive in order to give only the atoms in the asymmetric unit. But I don't know why I'm having problem with this.</div>
<div>My partial code is</div>
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<div>&SYSTEM <br /> !ibrav=0 <br /> space_group=14<br /> uniqueb=.true.<br /> nat=13<br /> ntyp=6<br /> ecutwfc=80.0<br /> ecutrho=450.0<br />/</div>
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<div>CELL_PARAMETERS (angstrom)<br />13.1164 0.0000 0.0000<br /> 0.0000 4.2363 0.0000<br />-1.0566 0.0000 15.0983</div>
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<div>I have try to use ibrav=0 and without ibrav but always I have an error mensaje. The space group is 14 (P 21/c) What am I doing wrong?</div>
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<div>Thanks for help</div>
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<div style="font-weight: bold;">Javier González Platas</div>
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