<div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Dear all,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Is it possible to run SCF calculation by varying RKmax from 5.5 to 8.5 with step of 0.5 using shell scripts? Similarly for K point also. It will be really helpful to optimize the parameters. </SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'"> <o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Thanks in advance<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'"> <o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Regards,<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Santhy Jaiker<o:p></o:p></SPAN></div>
<div><BR><B><I>Stefaan Cottenier <stefaan.cottenier@fys.kuleuven.be></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>> For finding the suitable RKmax and K point for a transition metal or <BR>> compound, i am running the SCF calculation with RKmax range 7 to 10.5 <BR>> with step of 0.5.<BR>Your lower and higher ends are a bit high. Start at 5.5, and stop when <BR>you see no further evolution (rarely beyond 8.5).<BR>> Similarly, For k point with increment of 1000 or 2000<BR>Also here you're taking too many steps. Roughly double the number of <BR>k-points at each step (doubled in the IBZ [=nr. of lines in case.klist], <BR>not in FBZ [=input for kgen]).<BR>> upto 0.00001Ry of energy convergence. Simultaneously i am looking the <BR>> other parameters like CTO, Fermi energy, DIS... that the energy is <BR>> properly converges or not.<BR>This criterium might be a bit strong
for the sake of testing. Does <BR>anything meaningful changes in observable quantities if you converge <BR>only up to 0.000x?)<BR><BR>You are doing it the right way: first doing these tests before you go on <BR>with the more interesting work. Congratulations! Many others carelessly <BR>skip this part. But don't overshoot in the other direction...<BR><BR>Stefaan<BR>> But it takes very long time, before going to volume optimization or <BR>> mini. If there is any other shorter method is available, to find the <BR>> suitable RKmax and K point.<BR>> <BR>> Thanks in advance.<BR>> <BR>> Regards,<BR>> Santhy Jaiker<BR>> <BR>><BR>> ------------------------------------------------------------------------<BR>> Why delete messages? Unlimited storage is just a click away. <BR>> <HTTP: tools-08.html tools yahoomail mail yahoo in l help.yahoo.com *http: in.rd.yahoo.com tagline_mail_1 /><BR>><BR>>
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