<DIV>Axel:</DIV>
<DIV> </DIV>
<DIV>thank you.</DIV>
<DIV> </DIV>
<DIV>Some questions. Are data related to CG iterations also saved? Where? Where do I find information about the files in the 'outdir' directory? That is, what does each one mean?</DIV>
<DIV> </DIV>
<DIV>[]s,</DIV>
<DIV> </DIV>
<DIV>Roberto<BR><BR><B><I>Axel Kohlmeyer <axel.kohlmeyer@theochem.ruhr-uni-bochum.de></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR><BR>resent to pw_forum without attachments, to avoid<BR>spamming everybody's mailbox with 2 megabytes of data,<BR>they (probably) don't need. ;-)<BR><BR>a.<BR><BR>---------- Forwarded message ----------<BR>Date: Fri, 31 Dec 2004 16:51:45 +0100 (CET)<BR>From: Axel Kohlmeyer <AXEL.KOHLMEYER@THEOCHEM.RUHR-UNI-BOCHUM.DE><BR>To: Roberto G. A. Veiga <RAVEIGA@YAHOO.COM><BR>Subject: Re: [Pw_forum] Error 254<BR><BR><BR>ok, this is one of the 'not-so-obvious to the beginner' type<BR>of problems. you have to be aware, that celldm(...) is in <BR>_atomic units_ and not in angstrom. when visualizing your<BR>start coordinates _with_ the periodic images, it is obvious,<BR>that you have mixed that up (see the attached snapshots).<BR>if you prefer using angstrom, you can as easily describe<BR>your supercell by:<BR><BR>ibrav = 8, a = 16.0, b = 16.0, c = 5.40224,<BR><BR>and losing the CELL_PARAMETERS
section.<BR><BR>[...]<BR>RV> tefield = .false. ,<BR>RV> /<BR>RV> &SYSTEM<BR>RV> ibrav = 0 ,<BR>RV> celldm(1) = 16 ,<BR>RV> nat = 40 ,<BR>RV> ntyp = 2 ,<BR>RV> ecutwfc = 200 ,<BR>RV> ecutrho = 800 ,<BR><BR>wow, you are using a _huge_ plane wave cutoff. what type of<BR>pseudopotentials are you using? if they are norm-conserving<BR>troullier-martins pseudopotentials, you can probably get away<BR>with something between 50 and 100 ry, if they are ultrasoft<BR>pseudopotentials you should get good results with 20-30 ry.<BR><BR>i've attached a set of vanderbilt uspps that should work<BR>very well with ecutwfc = 25.0 and ecutrho = 150.0.<BR><BR>considering the size and the nature of your system, you<BR>should check, whether you need to use more k-points (at least<BR>in z-direction) and/or smearing.<BR><BR>best regards,<BR>axel.<BR><BR>-- <BR><BR>=======================================================================<BR>Dr. Axel Kohlmeyer e-mail:
axel.kohlmeyer@theochem.ruhr-uni-bochum.de<BR>Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673<BR>Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045<BR>D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/<BR>=======================================================================<BR>If you make something idiot-proof, the universe creates a better idiot.<BR><BR>_______________________________________________<BR>Pw_forum mailing list<BR>Pw_forum@pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE><BR><BR><DIV>
<DIV>
<HR SIZE=1>
<P>Blogs: <A href="http://robertoveiga.blogspot.com">http://robertoveiga.blogspot.com</A> e <A href="http://democracialiberal.blogspot.com">http://democracialiberal.blogspot.com</A>.</P></DIV></DIV><p>
<hr size=1>Do you Yahoo!?<br>
Send holiday email and support a worthy cause. <a href="http://us.rd.yahoo.com/evt=29911/*http://celebrity.mail.yahoo.com/">Do good.</a>