<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div id="yui_3_16_0_1_1429602961771_3331" dir="ltr">Dear WIEN2k developers and users,</div><div id="yui_3_16_0_1_1429602961771_3330" dir="ltr">Hi!</div><div id="yui_3_16_0_1_1429602961771_3329" dir="ltr">I have run a small supercell with 30 atoms using the workstation with 16 cpu and 32 GB RAM ,and everything was fine including the relaxation of the atoms without any problem
,but for huge supercell with 100 atoms ,I have submitted a job for
the relaxation of the atoms in the supercell since 25 days ago and still running(the forces on the atoms are not yet converged even getting smaller and smaller ,some of the atoms have been converged for less than 1 mRy/a.u and others not ). Am I moving in the right path?</div><div id="yui_3_16_0_1_1429602961771_3727" dir="ltr">The following is the procedure:</div><div id="yui_3_16_0_1_1429602961771_3529" dir="ltr">1- Initialize the calculation</div><div id="yui_3_16_0_1_1429602961771_3551" dir="ltr">2- run scf cycle(without optimize positions) and -fc 1 <br></div><div id="yui_3_16_0_1_1429602961771_3726" dir="ltr">3- save_lapw initial_structure</div><div id="yui_3_16_0_1_1429602961771_3656" dir="ltr">4- run scf cycle with optimization of positions as:<br></div><div id="yui_3_16_0_1_1429602961771_3671" dir="ltr"> ( run_lapw -fc 1 -cc 0.001 -ec 0.0001 with optimize position(MSR1a) and change MSR1 into MSR1a in case.inm<br></div><div id="yui_3_16_0_1_1429602961771_3771" style="" class="" dir="ltr"><br></div><div id="yui_3_16_0_1_1429602961771_4491" style="" class="" dir="ltr">Everything was fine for 30 atoms supecell.</div><div id="yui_3_16_0_1_1429602961771_3758" style="" class="" dir="ltr"><br></div><div id="yui_3_16_0_1_1429602961771_4275" style="" class="" dir="ltr">For the 100 atoms supercell ,the procedure was as follows:</div><div id="yui_3_16_0_1_1429602961771_3928" style="" class="" dir="ltr">1- Initialize the calculation</div><div id="yui_3_16_0_1_1429602961771_3744" style="" class="" dir="ltr">2- run scf cycle(without optimze positions) and -fc 1</div><div id="yui_3_16_0_1_1429602961771_3745" style="" class="" dir="ltr"><br></div><div id="yui_3_16_0_1_1429602961771_4287" style="" class="" dir="ltr"><font color="#9c005c">After this I got</font></div><div id="yui_3_16_0_1_1429602961771_3769" style="" class="" dir="ltr"><font id="yui_3_16_0_1_1429602961771_4452" color="#9c005c"> in cycle 4 ETEST: 19.1702556800000000 CTEST: 12.3041727<br style="" class=""> LAPW0 END<br style="" class=""> LAPW1 END<br style="" class=""> LAPW1 END<br style="" class=""> LAPW1 END<br style="" class=""> LAPW1 END<br style="" class="">LAPW2 - FERMI; weighs written<br style="" class="">L2main - QTL-B Error<br style="" class="">L2main - QTL-B Error<br style="" class="">L2main - QTL-B Error<br style="" class="">L2main - QTL-B Error<br style="" class="">cp: cannot stat ‘.in.tmp’: No such file or directory</font></div><div id="yui_3_16_0_1_1429602961771_3770" style="" class="" dir="ltr"><br></div><div id="yui_3_16_0_1_1429602961771_3826" style="" class="" dir="ltr">To get rid of this error I have followed the procedure in the WIEN2k-FAQ: The SCF cycle fails after a few iterations as:</div><div id="yui_3_16_0_1_1429602961771_3827" style="" class="" dir="ltr">1. remove the broyden and the scf files(rm *.broy* case.scf)</div><div id="yui_3_16_0_1_1429602961771_3838" style="" class="" dir="ltr">2. generate a new starting density(x dstart)</div><div id="yui_3_16_0_1_1429602961771_3849" style="" class="" dir="ltr">3.reduce the mixing parameter from 0.2 to 0.1 in case.inm and change to PRATT-mixing.</div><div id="yui_3_16_0_1_1429602961771_3873" style="" class="" dir="ltr">4. restart the scf(run_lapw -fc -p 10) instead of 1 mRy/a.u.</div><div id="yui_3_16_0_1_1429602961771_3895" style="" class="" dir="ltr"><br></div><div style="" class="" dir="ltr">After 10 cycles the force is converged</div><div style="" class="" id="yui_3_16_0_1_1429602961771_3656" dir="ltr"><br></div><div id="yui_3_16_0_1_1429602961771_4464" style="" class="" dir="ltr">Finally, I have run scf cycle with optimization of positions as:<br style="" class=""></div><div id="yui_3_16_0_1_1429602961771_3951">( run_lapw -fc 1 -cc 0.001 -ec 0.0001 with optimize position(MSR1a) and change MSR1 into MSR1a in case.inm</div><div id="yui_3_16_0_1_1429602961771_3998" dir="ltr">The job is still running since 25 days ago.( I have used 10 kpts in IBZ).</div><div id="yui_3_16_0_1_1429602961771_4018" dir="ltr">Another job has been submitted with 6 kpts in IBZ and still running since two weeks ago..</div><div id="yui_3_16_0_1_1429602961771_4053" dir="ltr">I want to make sure that I am using the correct procedure or not.</div><div id="yui_3_16_0_1_1429602961771_4077" dir="ltr">Your help is highly appreciated.Thanks a lot in advance.</div><div id="yui_3_16_0_1_1429602961771_4092" dir="ltr">With best regards</div><div id="yui_3_16_0_1_1429602961771_4093" dir="ltr">Mohammed<br></div><div id="yui_3_16_0_1_1429602961771_3745" style="" class="" dir="ltr"> </div></div></body></html>