<html><body><div>Dear Wien2k community, <br></div><div><br></div><div><br></div><div>I am calculating a Mg23Al30 structure as in input for Phonopy code.</div><div>I have build a supercell with 636 atoms in the unit cell.<br></div><div>case.scf gives a total number of 6720 electrons. <br></div><div>For the 14 scf iterations I used proper version </div><div> wien2k/21.1.matmax500k (the name <br></div><div>given by our system admins) that was compiled using <br></div><div>NMATMAX= 500000</div><div>NUME= 50000 </div><div>in param.inc. </div><div>After running out of computer time, I continued the scf calculation <br></div><div>but I did not pay attention and used the version wien2k/21.1 with <br></div><div>NMATMAX= 50000 <br></div><div>NUME= 6000</div><div>in param.inc <br></div><div>I know from previous posts that</div><div>NUME > "number of electrons"/2 + 20-30%</div><div>When analyzing the file case.scf <br></div><div>it has two warnings: <br></div><div>:WARN : WARNING: RKmax reduced due to NMATMAX</div><div>:WARN : WARNING: NE limited by NUME in param.inc <br></div><div>I do not mind the first warning, it only reduced RMT times Kmax <br></div><div>from 7.0 to 5.94. <br></div><div>I tried to analyze the second warning and found that <br></div><div>after 14 "right" cycles the interstitial (grep :NPC case.scf) <br></div><div>charge decreased from 742 to 711 (I give only integers, not the<br></div><div>numbers after decimal points). <br></div><div>I now plan tostop the calculations and use the density <br></div><div>calculated using wien2k/21.1 as starting density for calculation <br></div><div>using wien2k/21.1.matmax500k. <br></div><div>Is this correct? <br></div><div>Thank you for your answer. <br></div><div><br></div><div><br></div><div><br></div></body></html>