<div dir="auto">There is a brief mention on p71 of the UG, which is a bit condensed. So, some details.<div dir="auto"><br></div><div dir="auto">As has been stated many times on this list, the appropriate RKMAX depends upon the RMT & the desired accuracy. In addition, the k-mesh should be that which gives an appropriate density in reciprocal space. Also gmax should be different for small RMTs such as H.</div><div dir="auto"><br></div><div dir="auto">The new init_lapw in the default batch mode attempts to set reasonable numbers by checking the RMTs and the cell size. You can adjust this using -prec X as described in the UG.</div><div dir="auto"><br></div><div dir="auto">The old 7 & 1000 was never "right".<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 17, 2023, 13:43 delamora <<a href="mailto:delamora@unam.mx" target="_blank" rel="noreferrer">delamora@unam.mx</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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In this version there are changes, where I can find about them?</div>
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For example, in</div>
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Gd_1.25 Sr_0.75 Ni O_4</div>
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after "init" I got</div>
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R-MT*K-MAX=5.96</div>
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GdSrNiO4-3.klist;<br>
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1 2 2 7 28 8.0 -7.0 1.5 147 k, div: ( 7 7 2)
<div> 2 2 6 7 28 8.0</div>
****<br>
<div> 16 14 14 7 28 2.0</div>
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<div>is 5.96 and 147 a good quality calculation?<br>
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Before I thought it was 7 and 1000</div>
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Saludos</div>
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Pablo<br>
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