Hi Paolo,<br>
<br>
exmaple08?? What is that? I cannot understand what you are implying to me. Can you please explain it in details?<br>
I want to calculate the projected density of states.<br>
<br>
Thanks<br>
Shaptarishi<br><br><div><span class="gmail_quote">On 9/1/09, <b class="gmail_sendername"><a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a></b> <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</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;">
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<br> When replying, please edit your Subject line so it is more specific<br> than "Re: Contents of Pw_forum digest..."<br> <br> <br> Today's Topics:<br> <br> 1. V - cohesive energy (Rafael Julian Gonzalez Hernandez)<br>
2. Temporary directory supposedly non existent or not writable<br> (Sylvian Cadars)<br> 3. Re: Temporary directory supposedly non existent or not<br> writable (Paolo Giannozzi)<br> 4. Re: Temporary directory supposedly non existent or not<br>
writable (Duy Le)<br> 5. Re: V - cohesive energy (Paolo Giannozzi)<br> 6. Calculating Projected density of states in Quantum espresso<br> (Shaptrishi Sharma)<br> 7. Re: Calculating Projected density of states in Quantum<br>
espresso (Paolo Giannozzi)<br> 8. Xcrysden crashes! (Bertrand SITAMTZE)<br> <br> <br> ----------------------------------------------------------------------<br> <br> Message: 1<br> Date: Tue, 01 Sep 2009 09:42:00 -0500<br>
From: Rafael Julian Gonzalez Hernandez <<a href="mailto:rgonzalezh@unal.edu.co">rgonzalezh@unal.edu.co</a>><br> Subject: [Pw_forum] V - cohesive energy<br> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:f542f9ef71d6.4a9cec68@unal.edu.co">f542f9ef71d6.4a9cec68@unal.edu.co</a>><br> Content-Type: text/plain; charset=us-ascii<br> <br> Hi,<br> <br>
I am calculating cohesive energy for V in bcc structure. The electronic
configuration for the V isolated atom is [Ar] 3d3 4s2.<br> <br> 1) I found for V isolated atom:<br> <br> ! total energy = -27.27735288 Ry<br> total magnetization = 5.00 Bohr mag/cell<br> and,<br> cohesive energy = 5.28 (5.31 exp.)<br>
<br> However, should I find a total magnetization = 3 in the isolated atom?<br> <br> 2) With the restriction (tot_magnetization=3) in my input file. I found:<br> <br> ! total energy = -27.22435471 Ry<br> total magnetization = 3.00 Bohr mag/cell<br>
and,<br> cohesive energy = 6.00 (5.31 exp.)<br> <br> why is this big difference in cohesive energy?<br> <br> Rafael J. Gonzalez<br> <br> ====================================================<br> Rafael Julian Gonzalez Tel:+57(1)3165000<br>
Department of Physics<br> Universidad Nacional de Colombia<br> email: <a href="mailto:rgonzalezh@unal.edu.co">rgonzalezh@unal.edu.co</a><br> ====================================================<br> <br> <br> <br> ------------------------------<br>
<br> Message: 2<br> Date: Tue, 01 Sep 2009 17:25:19 +0200<br> From: Sylvian Cadars <<a href="mailto:sylvian.cadars@cnrs-orleans.fr">sylvian.cadars@cnrs-orleans.fr</a>><br> Subject: [Pw_forum] Temporary directory supposedly non existent or not<br>
writable<br> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br> Message-ID: <<a href="mailto:4A9D3CDF.9050009@cnrs-orleans.fr">4A9D3CDF.9050009@cnrs-orleans.fr</a>><br> Content-Type: text/plain; charset="iso-8859-1"<br>
<br> Hi,<br> I recently started to get the same systematic error on all calculations<br> that I am running, whereas the exact same calcuation was running<br> successfully before, and I can't figure out what happened in the<br>
meantime. The error is the following:<br> The calculation crashes with error message (in a CRASH file) before<br> anything can be written in the output file:<br> <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
task # 12<br> from outdir: : error # 1<br> /work/scadars/espresso_tmp/jobID/ non existent or non writable<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br> However the specified outdir directory, created with the environment<br> variable ESPRESSO_TMPDIR actually DOES exist and IS writable (I even got<br> the same error when forcing it to be writable for u,g,o, and a).<br>
The same error occurs if I define the outdir directory in the input file as:<br> outdir = '/work/scadars/espresso_tmp/'<br> and again, /work/scadars/espresso_tmp/ exists and is writable, since<br> "ls -l /work/scadars/" gives:<br>
<br> drwxrwxrwx 19 scadars dev 32768 sep 1 16:32 espresso_tmp<br> <br> On the other hand, the program runs successfully if I use the current<br> directory as the temporary directory (by omitting definitions of outdir<br>
and ESPRESSO_TMPDIR) or if I use a temporary directory located in my<br> home directory...<br> <br> Could you please help me figure out what is going wrong here?<br> Thanks.<br> Best regards.<br> <br> <br> <br> --<br> ------------------------------------------------------------------------<br>
*Dr. Sylvian CADARS*<br> CEMHTI-CNRS<br> 1D, Av. de la Recherche Scientifique<br> 45071 Orl?ans Cedex 2, France<br> email: <a href="mailto:sylvian.cadars@cnrs-orleans.fr">sylvian.cadars@cnrs-orleans.fr</a><br> ------------------------------------------------------------------------<br>
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<br> ------------------------------<br> <br> Message: 3<br> Date: Tue, 01 Sep 2009 17:32:28 +0200<br> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br> Subject: Re: [Pw_forum] Temporary directory supposedly non existent or<br>
not writable<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:4A9D3E8C.1070807@democritos.it">4A9D3E8C.1070807@democritos.it</a>><br> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br> Sylvian Cadars wrote:<br> <br> > However the specified outdir directory, created with the environment<br> > variable ESPRESSO_TMPDIR actually DOES exist<br> <br> you are running in parallel. If your "outdir" is on a local<br>
filesystem, you have to create one for each processor.<br> <br> P.<br> --<br> Paolo Giannozzi, Democritos and University of Udine, Italy<br> <br> <br> ------------------------------<br> <br> Message: 4<br> Date: Tue, 1 Sep 2009 11:35:58 -0400<br>
From: Duy Le <<a href="mailto:ttduyle@gmail.com">ttduyle@gmail.com</a>><br> Subject: Re: [Pw_forum] Temporary directory supposedly non existent or<br> not writable<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br> <<a href="mailto:8974d3b20909010835j47b5572drbeada54a6220f5c0@mail.gmail.com">8974d3b20909010835j47b5572drbeada54a6220f5c0@mail.gmail.com</a>><br> Content-Type: text/plain; charset="iso-8859-1"<br>
<br> Hi,<br> It seems like pw.x was looking for /work/scadars/espresso_tmp/jobID/, so<br> make sure that you create this directory "jobID"<br> If you are running parrallel, you also need to make sure this directory is<br>
reachable by all nodes.<br> Best,<br> <br> <br> On Tue, Sep 1, 2009 at 11:25 AM, Sylvian Cadars <<br> <a href="mailto:sylvian.cadars@cnrs-orleans.fr">sylvian.cadars@cnrs-orleans.fr</a>> wrote:<br> <br> > Hi,<br>
> I recently started to get the same systematic error on all calculations<br> > that I am running, whereas the exact same calcuation was running<br> > successfully before, and I can't figure out what happened in the meantime.<br>
> The error is the following:<br> > The calculation crashes with error message (in a CRASH file) before<br> > anything can be written in the output file:<br> ><br> ><br> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> task # 12<br> > from outdir: : error # 1<br> > /work/scadars/espresso_tmp/jobID/ non existent or non writable<br> ><br> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br> > However the specified outdir directory, created with the environment<br> > variable ESPRESSO_TMPDIR actually DOES exist and IS writable (I even got the<br> > same error when forcing it to be writable for u,g,o, and a).<br>
> The same error occurs if I define the outdir directory in the input file<br> > as:<br> > outdir = '/work/scadars/espresso_tmp/'<br> > and again, /work/scadars/espresso_tmp/ exists and is writable, since "ls<br>
> -l /work/scadars/" gives:<br> ><br> > drwxrwxrwx 19 scadars dev 32768 sep 1 16:32 espresso_tmp<br> ><br> > On the other hand, the program runs successfully if I use the current<br> > directory as the temporary directory (by omitting definitions of outdir and<br>
> ESPRESSO_TMPDIR) or if I use a temporary directory located in my home<br> > directory...<br> ><br> > Could you please help me figure out what is going wrong here?<br> > Thanks.<br> > Best regards.<br>
><br> ><br> ><br> > --<br> > ------------------------------<br> > *Dr. Sylvian CADARS*<br> > CEMHTI-CNRS<br> > 1D, Av. de la Recherche Scientifique<br> > 45071 Orl?ans Cedex 2, France<br> > email: <a href="mailto:sylvian.cadars@cnrs-orleans.fr">sylvian.cadars@cnrs-orleans.fr</a><br>
> ------------------------------<br> ><br> > _______________________________________________<br> > Pw_forum mailing list<br> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br> ><br> <br> <br> --<br> --------------------------------------------------<br> Duy Le<br> PhD Student<br> Department of Physics<br> University of Central Florida.<br> -------------- next part --------------<br>
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<br> ------------------------------<br> <br> Message: 5<br> Date: Tue, 01 Sep 2009 17:42:31 +0200<br> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br> Subject: Re: [Pw_forum] V - cohesive energy<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:4A9D40E7.1070902@democritos.it">4A9D40E7.1070902@democritos.it</a>><br> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br> Rafael Julian Gonzalez Hernandez wrote:<br> <br> > 1) I found for V isolated atom:<br> ><br> > ! total energy = -27.27735288 Ry<br> > total magnetization = 5.00 Bohr mag/cell<br> > [...]<br>
> However, should I find a total magnetization = 3 in the isolated atom?<br> <br> calculations on isolated atoms with plane waves are tricky.<br> Compare your results with what you get with the atomic code,<br> in which you can fix occupancies at will<br>
<br> Paolo<br> --<br> Paolo Giannozzi, Democritos and University of Udine, Italy<br> <br> <br> ------------------------------<br> <br> Message: 6<br> Date: Tue, 1 Sep 2009 17:33:30 +0100<br> From: Shaptrishi Sharma <<a href="mailto:sh.shapt@gmail.com">sh.shapt@gmail.com</a>><br>
Subject: [Pw_forum] Calculating Projected density of states in Quantum<br> espresso<br> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br> Message-ID:<br> <<a href="mailto:a8a0c4080909010933y4ff37a32rbab777753e5bba1a@mail.gmail.com">a8a0c4080909010933y4ff37a32rbab777753e5bba1a@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br> <br> Hi there,<br> <br> I have already performed scff calculation in quantum espresso, now I would<br> like to calculate projected density of states for my system, I serached it<br>
in PWscf manual however it did nto help me at all. Can anybody please tell<br> me what will be the input file format for calculating PDOS.<br> <br> Thanks<br> Shaptarishi.<br> -------------- next part --------------<br> An HTML attachment was scrubbed...<br>
URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20090901/c007bdc1/attachment-0001.htm">http://www.democritos.it/pipermail/pw_forum/attachments/20090901/c007bdc1/attachment-0001.htm</a><br> <br> ------------------------------<br>
<br> Message: 7<br> Date: Tue, 01 Sep 2009 18:40:44 +0200<br> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br> Subject: Re: [Pw_forum] Calculating Projected density of states in<br>
Quantum espresso<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:4A9D4E8C.8020007@democritos.it">4A9D4E8C.8020007@democritos.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br> <br> Shaptrishi Sharma wrote:<br> <br> > I would like to calculate projected density of states for my system<br> <br> example08<br> <br> --<br> Paolo Giannozzi, Democritos and University of Udine, Italy<br>
<br> <br> ------------------------------<br> <br> Message: 8<br> Date: Tue, 1 Sep 2009 11:52:43 -0700 (PDT)<br> From: Bertrand SITAMTZE <<a href="mailto:siyouber@yahoo.fr">siyouber@yahoo.fr</a>><br> Subject: [Pw_forum] Xcrysden crashes!<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:61798.40361.qm@web26504.mail.ukl.yahoo.com">61798.40361.qm@web26504.mail.ukl.yahoo.com</a>><br> Content-Type: text/plain; charset="iso-8859-1"<br>
<br> <br> Dear all,<br> <br>
I downloaded Xcrysden and installed it on one of our computer without
any problem. But? I have not been able to do it with the other
computer. The ./xcConfigure message does well, but running the
executable xcryxden crashes with a message similar to
this:/XCrySDen/xcrysden: line 163: 4240 Aborted (core
dumped) ${XCRYSDEN_TOPDIR}/bin/xcrys<br> ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPD<br> DIR $XCRYSDEN_SCRATCH $ARGS > /dev/null<br> <br> I found that somebody got the same problem in 2007. See the link:<br>
<br> <a href="http://www.democritos.it/pipermail/xcrysden/2007-December/000440.html">http://www.democritos.it/pipermail/xcrysden/2007-December/000440.html</a><br> <br> I went through the forum and I didn't got any solution.<br>
<br> Thanking for any help<br> <br> <br> ************************<br> Bertrand SITAMTZE<br> PhD student<br> Department of Physics<br> University of Yaounde I-Cameroon<br> *************************<br> <br> <br> <br> <br>
--- En date de?: Mar 1.9.09, Lorenzo Paulatto <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>> a ?crit?:<br> <br> De: Lorenzo Paulatto <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>><br> Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li<br>
?: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Date: Mardi 1 Septembre 2009, 12h16<br> <br> In data 01 settembre 2009 alle ore 12:11:33, Bertrand SITAMTZE?<br> <<a href="mailto:siyouber@yahoo.fr">siyouber@yahoo.fr</a>> ha scritto:<br>
> Please, I would like you to help with the section concerning the 1 1S, 2?<br> > 2S and 2 2P reference states. I mean, what should I put in the following?<br> > section?<br> <br> That's exactly what I told you in the other email: you need two reference?<br>
wavefunction per value of l<br> e.g. you could do something like this:<br> <br> 5<br> 1S? 1? 0? 2.00???0.00???0.75000000000? ? ? 1.10000000000<br> 2S? 2? 0? 0.80???0.00???0.75000000000? ? ? 1.10000000000<br> 2S? 2? 0? 0.00???0.10???0.75000000000? ? ? 1.10000000000<br>
2P? 2? 1? 0.20???0.00???0.75000000000? ? ? 1.10000000000<br> 2P? 2? 1? 0.00???0.10???0.75000000000? ? ? 1.10000000000<br> <br> for the second reference (that one that does not have the eigenvalue?<br> energy) occupation must be zero. The reference energy (in my example 0.10)?<br>
has to be chosen by testing and error; it will likely be in the range?<br> -0.20 to 1.0<br> <br> best regards<br> <br> --<br> Lorenzo Paulatto<br> SISSA? &? DEMOCRITOS (Trieste)<br> phone: +39 040 3787 511<br> skype: paulatz<br>
www:???<a href="http://people.sissa.it/~paulatto/">http://people.sissa.it/~paulatto/</a><br> <br> ? ???*** save italian brains ***<br> ? <a href="http://saveitalianbrains.wordpress.com/">http://saveitalianbrains.wordpress.com/</a><br>
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<br> <br> End of Pw_forum Digest, Vol 27, Issue 5<br> ***************************************<br> </blockquote></div><br>