<html><head></head><body><div class="ydpc62884e0yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false"><div><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Dear Peter Blaha and Laurence Marks</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">thank you so much for your help.</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">(1) I structed my structure in this way: by using of lattice</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">parameter of Ti2C layer the diameter of nanotube was be determined. C</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">and Ti atoms were located on their site by the polar coordinates. the</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">atoms located on coaxial cylinders.</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">please consider that removing of the energy parameter was one of the</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">changes that i used to</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">solve the problem.</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">(2) at first i got an lapw1 error</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Error in Parallel LAPW1</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">** LAPW1 STOPPED at Sat Jan 25 12:28:03 +0330 2020</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">** check ERROR FILES!</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">'SELECT' - no energy limits found for atom 7 L= 0</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">'SELECT' - E-bottom -2.20384 E-top -200.00000</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">then i changed RMT, L max=12, energy parameter (e.g -1.2 , -1.3, 1.2...)</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">(one of these changes or all of them simultaneously) ,these changes</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">usually solved LAPW1 error, even it got me an total energy e.g for</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">-10 volume reduction percentage but after several scf LAPW2 error appeared</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">'LAPW2' - semicore band-ranges too large, ghostbands ?</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">** testerror: Error in Parallel LAPW2</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">or error in parallel lapw2</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">'l2main' - QTL-B.GT.15., Ghostbands, check scf files</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">lapw2.def failed</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">and frequently i changed case.in1 and RMTs and received lapw1 and lapw2 errors.</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">(3)I received the lapw1 error at the first cycle. after the changes it was</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">solved (as mentioned in (1)).</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">(4) it was mpi-parallel.</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">(5) RKM =5.</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">(6) k point = 1*1*12</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">(7) I wanted to optimize volume then c/a.</span><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">(8) volume optimization for less reduction percentages e.g -5, 0,</span></div><br></div></div></body></html>