<div dir="ltr">Dear Wien2k Users,<div><br><div><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">I am working on Li-based material which has a supercell of 200 atoms.  I used RKmax = 7.0 as recommended in the Wien2k homepage. The calculations run without a problem, but I got:</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"> </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">    : WARN:      WARNING: RKmax reduced due to NMATMAX</span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">    : RKM: MATRIX SIZE 13387 LOs: 1064 RKM= 6.43 WEIGHTS= 1.00 PGR:</span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><br></span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">In $WIENROOT/SRC_lpaw1/param.inc, I have changed the value of NMATMAX (10000 to 15000) and still, I also have this WARNING during my calculations. After changing the value of NMATMAX, I recompile it using sitconfigure but still, there was the similar problem. </span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><br></span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">I have used the techniques and suggestions what the WIEN2k community advised earlier. Please help me to sort out this problem. I would be thankful to all of you.</span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><br></span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">Waiting eagerly for your reply!</span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"> </span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">Thanks and Regards</span></p><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">Dr. Sandeep Kumar, Post-doc<div><div><span style="font-size:12.8px">Department of Chemistry,</span></div><div><span style="font-size:12.8px">The Lise Meitner-Minerva Center for Computational Quantum Chemistry &</span></div><div><span style="font-size:12.8px">The Institute for </span><span style="font-size:12.8px">Nanotechnology and Advanced Materials, </span></div><div><span style="font-size:12.8px">Bar-Ilan University, Ramat-Gan 52900, Israel</span></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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