[Pw_forum] Pw_forum Digest, Vol 27, Issue 5
Shaptrishi Sharma
sh.shapt at gmail.com
Wed Sep 2 10:49:39 CEST 2009
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:
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> 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
> ------------------------------------------------------------------------
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> ------------------------------
>
> 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.
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> ------------------------------
>
> 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.
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> ------------------------------
>
> 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/
> _______________________________________________
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>
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> End of Pw_forum Digest, Vol 27, Issue 5
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