Hello Dear Wien usersĦĦĦĦ<br><br>As i said, i scaled the kmesh for my case and i've choosen a number (900). I did this with Rkmax=7. Now, i want to scale the Rkmax to 8 and 9. It was told me that i only have to change rkmax in the top of the
case.in1 and start the SCF again. I changed the rkmax value in the case.in1c file, and execute the "Prepare input files" command in w2web, and start the SCF again, starting from the converged cycle.. Now, my very first iteration is still running, but in the
lapw1.error file, appears the following message: Error in LAPW1.<br><br>I've saved all my calculations in its individual folders (Case100, Case200, .....). Should i restore my case with the correct kmesh and then scale the rkmax value? or should i change the rkmax value, and then execute kgen again?
<br><br> How is done the correct procedure of scaling RKMAX? <br><br>ThanksĦĦĦ<br><br><div><span class="gmail_quote">On 12/31/06, <b class="gmail_sendername">Stefaan Cottenier</b> <<a href="mailto:Stefaan.Cottenier@fys.kuleuven.be">
Stefaan.Cottenier@fys.kuleuven.be</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>> I've been changing the kmesh (100, 300, ... ) in my case, and i have been
<br>> saving every SCF calculation in its own directory. Now i want to calculate<br>> DOS and band structure for some of this calculations. Should i only restore<br>> the calculation and run DOS for example? or i have to calculate SCF again? i
<br>> found in this mail list that i must run one iteration of the scf again. Is<br>> this correct?<br><br>Yes. Restore one case (probably the most accurate one, with densest<br>k-mesh), run one iteration (to re-create the necessary temporary
<br>files) and produce the DOS.<br><br>Stefaan<br><br><br>Disclaimer: <a href="http://www.kuleuven.be/cwis/email_disclaimer.htm">http://www.kuleuven.be/cwis/email_disclaimer.htm</a><br><br>_______________________________________________
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