Hi Paolo, exmaple08?? What is that? I cannot understand what you are implying to me. Can you please explain it in details? I want to calculate the projected density of states.
Thanks Shaptarishi On 9/1/09, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote: > > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. V - cohesive energy (Rafael Julian Gonzalez Hernandez) > 2. Temporary directory supposedly non existent or not writable > (Sylvian Cadars) > 3. Re: Temporary directory supposedly non existent or not > writable (Paolo Giannozzi) > 4. Re: Temporary directory supposedly non existent or not > writable (Duy Le) > 5. Re: V - cohesive energy (Paolo Giannozzi) > 6. Calculating Projected density of states in Quantum espresso > (Shaptrishi Sharma) > 7. Re: Calculating Projected density of states in Quantum > espresso (Paolo Giannozzi) > 8. Xcrysden crashes! (Bertrand SITAMTZE) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 01 Sep 2009 09:42:00 -0500 > From: Rafael Julian Gonzalez Hernandez <rgonzalezh at unal.edu.co> > Subject: [Pw_forum] V - cohesive energy > To: pw_forum at pwscf.org > Message-ID: <f542f9ef71d6.4a9cec68 at unal.edu.co> > Content-Type: text/plain; charset=us-ascii > > Hi, > > I am calculating cohesive energy for V in bcc structure. The electronic > configuration for the V isolated atom is [Ar] 3d3 4s2. > > 1) I found for V isolated atom: > > ! total energy = -27.27735288 Ry > total magnetization = 5.00 Bohr mag/cell > and, > cohesive energy = 5.28 (5.31 exp.) > > However, should I find a total magnetization = 3 in the isolated atom? > > 2) With the restriction (tot_magnetization=3) in my input file. I found: > > ! total energy = -27.22435471 Ry > total magnetization = 3.00 Bohr mag/cell > and, > cohesive energy = 6.00 (5.31 exp.) > > why is this big difference in cohesive energy? > > Rafael J. Gonzalez > > ==================================================== > Rafael Julian Gonzalez Tel:+57(1)3165000 > Department of Physics > Universidad Nacional de Colombia > email: rgonzalezh at unal.edu.co > ==================================================== > > > > ------------------------------ > > Message: 2 > Date: Tue, 01 Sep 2009 17:25:19 +0200 > From: Sylvian Cadars <sylvian.cadars at cnrs-orleans.fr> > Subject: [Pw_forum] Temporary directory supposedly non existent or not > writable > To: pw_forum at pwscf.org > Message-ID: <4A9D3CDF.9050009 at cnrs-orleans.fr> > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > I recently started to get the same systematic error on all calculations > that I am running, whereas the exact same calcuation was running > successfully before, and I can't figure out what happened in the > meantime. The error is the following: > The calculation crashes with error message (in a CRASH file) before > anything can be written in the output file: > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 12 > from outdir: : error # 1 > /work/scadars/espresso_tmp/jobID/ non existent or non writable > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > However the specified outdir directory, created with the environment > variable ESPRESSO_TMPDIR actually DOES exist and IS writable (I even got > the same error when forcing it to be writable for u,g,o, and a). > The same error occurs if I define the outdir directory in the input file > as: > outdir = '/work/scadars/espresso_tmp/' > and again, /work/scadars/espresso_tmp/ exists and is writable, since > "ls -l /work/scadars/" gives: > > drwxrwxrwx 19 scadars dev 32768 sep 1 16:32 espresso_tmp > > On the other hand, the program runs successfully if I use the current > directory as the temporary directory (by omitting definitions of outdir > and ESPRESSO_TMPDIR) or if I use a temporary directory located in my > home directory... > > Could you please help me figure out what is going wrong here? > Thanks. > Best regards. > > > > -- > ------------------------------------------------------------------------ > *Dr. Sylvian CADARS* > CEMHTI-CNRS > 1D, Av. de la Recherche Scientifique > 45071 Orl?ans Cedex 2, France > email: sylvian.cadars at cnrs-orleans.fr > ------------------------------------------------------------------------ > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090901/76fc5c9e/attachment-0001.htm > > ------------------------------ > > Message: 3 > Date: Tue, 01 Sep 2009 17:32:28 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Temporary directory supposedly non existent or > not writable > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4A9D3E8C.1070807 at democritos.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Sylvian Cadars wrote: > > > However the specified outdir directory, created with the environment > > variable ESPRESSO_TMPDIR actually DOES exist > > you are running in parallel. If your "outdir" is on a local > filesystem, you have to create one for each processor. > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > ------------------------------ > > Message: 4 > Date: Tue, 1 Sep 2009 11:35:58 -0400 > From: Duy Le <ttduyle at gmail.com> > Subject: Re: [Pw_forum] Temporary directory supposedly non existent or > not writable > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <8974d3b20909010835j47b5572drbeada54a6220f5c0 at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > It seems like pw.x was looking for /work/scadars/espresso_tmp/jobID/, so > make sure that you create this directory "jobID" > If you are running parrallel, you also need to make sure this directory is > reachable by all nodes. > Best, > > > On Tue, Sep 1, 2009 at 11:25 AM, Sylvian Cadars < > sylvian.cadars at cnrs-orleans.fr> wrote: > > > Hi, > > I recently started to get the same systematic error on all calculations > > that I am running, whereas the exact same calcuation was running > > successfully before, and I can't figure out what happened in the > meantime. > > The error is the following: > > The calculation crashes with error message (in a CRASH file) before > > anything can be written in the output file: > > > > > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > task # 12 > > from outdir: : error # 1 > > /work/scadars/espresso_tmp/jobID/ non existent or non writable > > > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > However the specified outdir directory, created with the environment > > variable ESPRESSO_TMPDIR actually DOES exist and IS writable (I even got > the > > same error when forcing it to be writable for u,g,o, and a). > > The same error occurs if I define the outdir directory in the input file > > as: > > outdir = '/work/scadars/espresso_tmp/' > > and again, /work/scadars/espresso_tmp/ exists and is writable, since "ls > > -l /work/scadars/" gives: > > > > drwxrwxrwx 19 scadars dev 32768 sep 1 16:32 espresso_tmp > > > > On the other hand, the program runs successfully if I use the current > > directory as the temporary directory (by omitting definitions of outdir > and > > ESPRESSO_TMPDIR) or if I use a temporary directory located in my home > > directory... > > > > Could you please help me figure out what is going wrong here? > > Thanks. > > Best regards. > > > > > > > > -- > > ------------------------------ > > *Dr. Sylvian CADARS* > > CEMHTI-CNRS > > 1D, Av. de la Recherche Scientifique > > 45071 Orl?ans Cedex 2, France > > email: sylvian.cadars at cnrs-orleans.fr > > ------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > -- > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090901/669276e0/attachment-0001.htm > > ------------------------------ > > Message: 5 > Date: Tue, 01 Sep 2009 17:42:31 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] V - cohesive energy > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4A9D40E7.1070902 at democritos.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Rafael Julian Gonzalez Hernandez wrote: > > > 1) I found for V isolated atom: > > > > ! total energy = -27.27735288 Ry > > total magnetization = 5.00 Bohr mag/cell > > [...] > > However, should I find a total magnetization = 3 in the isolated atom? > > calculations on isolated atoms with plane waves are tricky. > Compare your results with what you get with the atomic code, > in which you can fix occupancies at will > > Paolo > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > ------------------------------ > > Message: 6 > Date: Tue, 1 Sep 2009 17:33:30 +0100 > From: Shaptrishi Sharma <sh.shapt at gmail.com> > Subject: [Pw_forum] Calculating Projected density of states in Quantum > espresso > To: pw_forum at pwscf.org > Message-ID: > <a8a0c4080909010933y4ff37a32rbab777753e5bba1a at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi there, > > I have already performed scff calculation in quantum espresso, now I would > like to calculate projected density of states for my system, I serached it > in PWscf manual however it did nto help me at all. Can anybody please tell > me what will be the input file format for calculating PDOS. > > Thanks > Shaptarishi. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090901/c007bdc1/attachment-0001.htm > > ------------------------------ > > Message: 7 > Date: Tue, 01 Sep 2009 18:40:44 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Calculating Projected density of states in > Quantum espresso > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4A9D4E8C.8020007 at democritos.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Shaptrishi Sharma wrote: > > > I would like to calculate projected density of states for my system > > example08 > > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > ------------------------------ > > Message: 8 > Date: Tue, 1 Sep 2009 11:52:43 -0700 (PDT) > From: Bertrand SITAMTZE <siyouber at yahoo.fr> > Subject: [Pw_forum] Xcrysden crashes! > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <61798.40361.qm at web26504.mail.ukl.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > > Dear all, > > 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 > ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPD > DIR $XCRYSDEN_SCRATCH $ARGS > /dev/null > > I found that somebody got the same problem in 2007. See the link: > > http://www.democritos.it/pipermail/xcrysden/2007-December/000440.html > > I went through the forum and I didn't got any solution. > > Thanking for any help > > > ************************ > Bertrand SITAMTZE > PhD student > Department of Physics > University of Yaounde I-Cameroon > ************************* > > > > > --- En date de?: Mar 1.9.09, Lorenzo Paulatto <paulatto at sissa.it> a > ?crit?: > > De: Lorenzo Paulatto <paulatto at sissa.it> > Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li > ?: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Mardi 1 Septembre 2009, 12h16 > > In data 01 settembre 2009 alle ore 12:11:33, Bertrand SITAMTZE? > <siyouber at yahoo.fr> ha scritto: > > Please, I would like you to help with the section concerning the 1 1S, 2? > > 2S and 2 2P reference states. I mean, what should I put in the following? > > section? > > That's exactly what I told you in the other email: you need two reference? > wavefunction per value of l > e.g. you could do something like this: > > 5 > 1S? 1? 0? 2.00???0.00???0.75000000000? ? ? 1.10000000000 > 2S? 2? 0? 0.80???0.00???0.75000000000? ? ? 1.10000000000 > 2S? 2? 0? 0.00???0.10???0.75000000000? ? ? 1.10000000000 > 2P? 2? 1? 0.20???0.00???0.75000000000? ? ? 1.10000000000 > 2P? 2? 1? 0.00???0.10???0.75000000000? ? ? 1.10000000000 > > for the second reference (that one that does not have the eigenvalue? > energy) occupation must be zero. The reference energy (in my example 0.10)? > has to be chosen by testing and error; it will likely be in the range? > -0.20 to 1.0 > > best regards > > -- > Lorenzo Paulatto > SISSA? &? DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www:???http://people.sissa.it/~paulatto/ > > ? ???*** save italian brains *** > ? http://saveitalianbrains.wordpress.com/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090901/98ae7736/attachment.htm > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 27, Issue 5 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090902/2d74c0d1/attachment-0001.htm
