<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><br class=""><div><div class="">Dear Sirs,<br class=""><div class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><br class=""></div><div class="">I did a simulation using a simple cell of Ga2O3 with the PBE functional and then I applied the mBJ potential to get a better band gap and density of states.</div><div class="">This simulation ran without problems.</div><div class=""><br class=""></div><div class="">Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the Ga atoms by a Cd atom using the PBE functional and it also ran without problems (using RKM = 6 and increasing the k-points until the Energy and EFG were converged enough).</div><div class="">However, when I tried to use the mBJ potential I get the following error:</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> LAPW0 END</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0 LAPW0-Error. Check file lapw0.error and case.output0*.</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">LAPW0 - Error. Check file lapw0.error.</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cat: No match.</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255); min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">> stop error</span></div></div><div class=""><br class=""></div><div class="">Looking into the file lapw0.error it says</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">** Error in Parallel lapw0</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">** lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">** check ERROR FILES!</span></div></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class="">The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any error) but the file case.output0 stops in the part</div><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class=""><br class=""></div><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class=""><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> XC-potentials inside spheres (XCPOT1)</span></div></div><div class=""><br class=""></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">having nothing else written after that.</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">Could you help me solve this problem?</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">The steps I took to do the simulation were:</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">- Ran a calculation using the PBE functional (run_lapw -p -ec 0.00001)</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">- init_mbj_lapw</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">- run_lapw -p -i 1 -NI</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">- save_lapw -d pbe</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">- init_mbj_lapw</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">- run_lapw -p -i 80</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">Thank you.</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">Best regards,</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">Marcelo</span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></div></div></div></div></div><br class=""></body></html>