<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear<br>I ran scf for MoS2 in K_Points Automatic 4X4x4 mesh with 20 nband and followed calculation for band Structure<br>but i observed that sufficient no. of bands are not there;; <br>then i perform nscf calculation for DOS which seems to be alright<br><br>So i did scf calculation again in K-Points Automatic 12x12x12 with a little increase in nband (keeping it in mind nband = # of VE/2 +20% more in metal)<br><br>Now i have few questions<br><br>1-- While performing band calculation, how should i take K-points<br> K-POINTS AUTOMATIC<br> 12x12x12 1 1 1<br> or the one which i generated manually (150 Points)<br> 150<br> ---- ---- ---- 1<br> ---- ---- ---- 2<br> like that,,,,,,,,,,,,,,,,,,,,,,,,,,,,,which
one is a better option ????<br><br>2. While performing nscf calculation, should i write it or no<br> <span style="font-weight: bold;">restart_mode = 'from_scratch',</span><br> i believe no as it may take longer time and some convergence conflict<br> but i need confirmation<br> <br> Its mentioned in the user guide, that occupations = tetrahedra for DOS<br> Is it required in every case irrespective of magnetic or non magnetic ???<br><br>3 i think nscf is required only for DOS, So <span style="font-weight: bold;">can i perform nscf calculation befor the post processing calculation of band calculation ?????</span><br> This question i am asking because i am using computational facility of some other place which is available to me for short time only and i am running
short of time<br><br>Sohail<br>KKU<br>SAUDI <br></td></tr></table>