<DIV>Does PWscf become annoyed about OpenMosix clusters?</DIV>
<DIV> </DIV>
<DIV>[]s,</DIV>
<DIV> </DIV>
<DIV>Roberto<BR><BR><B><I>"Roberto G. A. Veiga" <raveiga@yahoo.com></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">From: "Roberto G. A. Veiga" <RAVEIGA@YAHOO.COM><BR>Subject: Fwd: Re: [Pw_forum] What is happening?<BR>To: pw_forum@pwscf.org<BR>Date: Wed, 29 Dec 2004 08:36:00 -0800 (PST)<BR><BR>
<DIV>Oh, my god:</DIV>
<DIV> </DIV>
<DIV> from davcio : error # 10<BR> i/o error in davcio<BR></DIV>
<DIV>Sorry, people, I'm a beginner <:-(</DIV>
<DIV> </DIV>
<DIV>[]s,</DIV>
<DIV> </DIV>
<DIV>Roberto<BR><BR><B><I>"Roberto G. A. Veiga" <raveiga@yahoo.com></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">From: "Roberto G. A. Veiga" <RAVEIGA@YAHOO.COM><BR>Subject: Re: [Pw_forum] What is happening?<BR>To: pw_forum@pwscf.org<BR>Date: Wed, 29 Dec 2004 08:29:33 -0800 (PST)<BR><BR>
<DIV>Ok, Eyvaz. Thank you!!!</DIV>
<DIV> </DIV>
<DIV>[]s,</DIV>
<DIV> </DIV>
<DIV>Roberto<BR><BR><B><I>Eyvaz Isaev <eyvaz_isaev@yahoo.com></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Hello Roberto,<BR><BR>It means that pseudopotentials(PsP) you are using<BR>were generated using different exchange-correlation<BR>functionals. So, you have to choose PsP with the same<BR>functionals. <BR><BR>Bests,<BR>Eyvaz.<BR><BR><BR><BR>--- "Roberto G. A. Veiga" <RAVEIGA@YAHOO.COM>wrote:<BR><BR>> Thanks, Eyvaz, but... now I'm seeing the following<BR>> error message:<BR>> <BR>> from readpp : error # 2<BR>> inconsistent DFT read<BR>> <BR>> []s,<BR>> <BR>> Roberto<BR>> <BR>> Eyvaz Isaev <EYVAZ_ISAEV@YAHOO.COM>wrote:<BR>> Hi, <BR>> <BR>> Please find attached file as your corrected input.<BR>> Generally, you forgot quots for some keywords in<BR>> &control section. <BR>> Besides, ecutrho was unacceptable. It should be at<BR>> least 4*ecutwfc, but you specified just 4 (Ry) which<BR>> is, sure, too low.<BR>> <BR>> I also
would like to advice you to put temporary<BR>> files<BR>> in another directory. It is also recommended to keep<BR>> pseudopotentials in a specified folder (say,<BR>> /your/PWSCF/directory/pseudo). <BR>> <BR>> <BR>> Bests, and Happy New Year,<BR>> Eyvaz.<BR>> <BR>> --- "Roberto G. A. Veiga" wrote:<BR>> <BR>> > Hi, friends:<BR>> > <BR>> > when I try to run the following PW input<BR>> > <BR>> ><BR>><BR>--------------------------------------------------------------------------<BR>> > <BR>> > <BR>> > &CONTROL<BR>> > <BR>> > title = BF3(HF) ,<BR>> > <BR>> > calculation = 'scf' ,<BR>> > <BR>> > restart_mode = 'restart' ,<BR>> > <BR>> > outdir = . ,<BR>> > <BR>> > pseudo_dir = . ,<BR>> > <BR>> > prefix = BF3(HF)_ ,<BR>> > <BR>> > tstress = .false. ,<BR>> > <BR>> > tprnfor = .true. ,<BR>> > <BR>&a
mp;g t; > tefield = .false. ,<BR>> > <BR>> > /<BR>> > <BR>> > &SYSTEM<BR>> > <BR>> > ibrav = 0,<BR>> > <BR>> > celldm(1) = 24,<BR>> > <BR>> > nat = 6,<BR>> > <BR>> > ntyp = 3,<BR>> > <BR>> > ecutwfc = 50 ,<BR>> > <BR>> > ecutrho = 4 ,<BR>> > <BR>> > /<BR>> > <BR>> > &ELECTRONS<BR>> > <BR>> > diagonalization = 'cg' ,<BR>> > <BR>> > diago_cg_maxiter = 100,<BR>> > <BR>> > /<BR>> > <BR>> > CELL_PARAMETERS cubic <BR>> > <BR>> > 1.000000000 0.000000000 0.000000000 <BR>> > <BR>> > 0.000000000 1.000000000 0.000000000 <BR>> > <BR>> > 0.000000000 0.000000000 1.000000000 <BR>> > <BR>> > ATOMIC_SPECIES<BR>> > <BR>> > B 10.81100 B.UPF <BR>> > <BR>> > F 18.99840 F.UPF <BR>> > <BR>> > H 1.00794 H.UPF <BR>> > <BR>> > ATOMIC_POSI
TIONS angstrom <BR>> > <BR>> > B -1.824896638 0.195666675 0.202809892<BR>> > <BR>> > <BR>> > F -2.729464011 -1.082750705 1.576871537<BR>> > <BR>> > <BR>> > F -1.392329705 0.509287484 -1.721146223<BR>> > <BR>> > <BR>> > F -0.629450936 1.269468177 1.602476404<BR>> > <BR>> > <BR>> > F -6.330946654 1.609929316 -0.892876570<BR>> > <BR>> > <BR>> > H -6.455784057 2.768638698 -1.739796139<BR>> > <BR>> > <BR>> > K_POINTS automatic <BR>> > <BR>> > 1 1 1 1 1 1 <BR>> > <BR>> > <BR>> > <BR>> ><BR>><BR>--------------------------------------------------------------------------<BR>> > <BR>> > I see an error 64 when PW.X is reading namelist<BR>> > control. What's happening? I'm using PW.X 2.0.4<BR>> > compiled by Intel Fortran 8 in a Red Hat Linux box<BR>> > and the input was generated using PWGUI.<BR>> >
<BR>> > Thanks in advance,<BR>> > <BR>> > Roberto Veiga<BR>> > <BR>> > <BR>> > ---------------------------------<BR>> > Do you Yahoo!?<BR>> > Yahoo! Mail - now with 250MB free storage. Learn<BR>> more.<BR>> <BR>> <BR>> <BR>> __________________________________ <BR>> Do you Yahoo!? <BR>> Meet the all-new My Yahoo! - Try it today! <BR>> http://my.yahoo.com <BR>> <BR>> <BR>> <BR>> > ATTACHMENT part 2 application/octet-stream<BR>> name=BF3<BR>> <BR>> <BR>> ---------------------------------<BR>> Do you Yahoo!?<BR>> Yahoo! Mail - now with 250MB free storage. Learn<BR>more.<BR><BR><BR><BR><BR>__________________________________ <BR>Do you Yahoo!? <BR>Meet the all-new My Yahoo! - Try it today! <BR>http://my.yahoo.com <BR><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>
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