<div dir="ltr">0) please do not reply to a digest, the subject line is misleading<br>1) in routine PHonon/PH/ef_shift.f90, replace line<br> REAL(DP),SAVE,PUBLIC :: def(3)<br><div class="gmail_extra">with<br> COMPLEX(DP),SAVE,PUBLIC :: def(3)<br></div><div class="gmail_extra">and recompile. It's a bug of v.6.1<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Feb 3, 2018 at 2:39 PM, Yuhit Gupta <span dir="ltr"><<a href="mailto:yuhitgupta349@gmail.com" target="_blank">yuhitgupta349@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> Dear quantum users, whenever i am ruing my ph.x on qe-6.1. it does<br>
not execute the command ph.x. it shows the following error.<br>
At line 104 of file ef_shift.f90 (unit = 6, file = 'stdout')<br>
Fortran runtime error: Expected REAL for item 3 in formatted transfer,<br>
got INTEGER<br>
(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4)<br>
help<br>
kindly<br>
<br>
On Sat, Feb 3, 2018 at 4:30 PM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br>
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> Today's Topics:<br>
><br>
> 1. disordered local moment (DLM) approach (Masoud Rahbarniazi)<br>
> 2. Re: disordered local moment (DLM) approach (Nicola Marzari)<br>
> 3. Re: Magnetization Density Calculation (Paolo Giannozzi)<br>
> 4. Re: Magnetization Density Calculation (Steve Novakov)<br>
> 5. Re: phonon dispersion by using optimized tetrahedron method<br>
> (Enamul Haque)<br>
><br>
><br>
> ------------------------------<wbr>------------------------------<wbr>----------<br>
><br>
> Message: 1<br>
> Date: Fri, 2 Feb 2018 10:59:57 +0000<br>
> From: Masoud Rahbarniazi <<a href="mailto:masoudrahbar@modares.ac.ir">masoudrahbar@modares.ac.ir</a>><br>
> Subject: [Pw_forum] disordered local moment (DLM) approach<br>
> To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:412c044a6bcc4fffb5e48a2720bb955e@modares.ac.ir">412c044a6bcc4fffb5e48a2720bb9<wbr>55e@modares.ac.ir</a>><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> Dear QE users<br>
> Can sombody guide me on how to implement disordered local moment (DLM) approach for paramagnetic materials? Do I need to do non-collinear calculation or a collinear calculation with random up and down spins suffices? what is the best supercell size i should use?<br>
><br>
> Thanks<br>
> Masoud Rahbar Niazi<br>
> Tarbiat Modares University, Tehran, Iran<br>
><br>
><br>
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><br>
> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Fri, 2 Feb 2018 12:53:23 +0100<br>
> From: Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>><br>
> Subject: Re: [Pw_forum] disordered local moment (DLM) approach<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>, Masoud Rahbarniazi<br>
> <<a href="mailto:masoudrahbar@modares.ac.ir">masoudrahbar@modares.ac.ir</a>><br>
> Message-ID: <<a href="mailto:d05e224b-4400-3e2b-04e0-15b77b5b3cb1@epfl.ch">d05e224b-4400-3e2b-04e0-<wbr>15b77b5b3cb1@epfl.ch</a>><br>
> Content-Type: text/plain; charset=windows-1252; format=flowed<br>
><br>
> On 02/02/2018 11:59, Masoud Rahbarniazi wrote:<br>
>> Dear QE users<br>
>> Can sombody guide me on how to implement disordered local moment (DLM)<br>
>> approach for paramagnetic materials? Do I need to do non-collinear<br>
>> calculation or a collinear calculation with random up and down spins<br>
>> suffices? what is the best supercell size i should use?<br>
>><br>
>> Thanks<br>
><br>
><br>
> have a look at the recent publications by the Neugebauer group on<br>
> phonons in paramagnetic iron (collinear, in<br>
> special-quasi-random-<wbr>structures).<br>
><br>
> nicola<br>
><br>
>> Masoud Rahbar Niazi<br>
>> Tarbiat Modares University, Tehran, Iran<br>
>><br>
>><br>
>><br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>><br>
><br>
><br>
> --<br>
> ------------------------------<wbr>------------------------------<wbr>----------<br>
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
> <a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/<wbr>Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/<wbr>project</a><br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 3<br>
> Date: Fri, 2 Feb 2018 14:24:04 +0100<br>
> From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
> Subject: Re: [Pw_forum] Magnetization Density Calculation<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CAPMgbCu4_<wbr>XALZVBTO8c1rXFbW8dEDh-<wbr>idQPXPWR5N9=<a href="mailto:7e_ND7A@mail.gmail.com">7e_ND7A@mail.<wbr>gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> plot_num=13 is what you need. Are you sure you have a nonzero magnetization?<br>
><br>
> Paolo<br>
><br>
> On Thu, Feb 1, 2018 at 5:06 PM, Steve Novakov <<a href="mailto:steveeee@umich.edu">steveeee@umich.edu</a>> wrote:<br>
><br>
>> Hello,<br>
>><br>
>> I have replicated some band structure (and other) calculations for a<br>
>> noncollinear antiferromagnet that I previously completed with VASP. I am<br>
>> interested in figuring out how to plot the magnetization density in the<br>
>> unit cell using QE. With VASP, the CHGCAR file contains data in the format<br>
>><br>
>> ...<br>
>><br>
>> rho+ rho- mx my mz<br>
>><br>
>> ...<br>
>><br>
>> so it is fairly simple to do. However, I am unable to reproduce this in<br>
>> QE. From my reading of the pp.x inputs page, I see that there is, for the<br>
>> "plot_num"<br>
>> variable, two seemingly relevant options:<br>
>><br>
>><br>
>> plot_num=7 : where I then have to specify the spin_component for charge,<br>
>> mx, my, mz. I am unsure what to pass here for "kpoint(i)" and "kband(i)". I<br>
>> just want the total magnetization density in the unit cell, so presumably<br>
>> this is the sum of the band magnetization density weighted by occupancy? (I<br>
>> am not sure about this)<br>
>><br>
>><br>
>><br>
>> plot_num=13: when I pass spin_component=1 (or 2, or 3) I get a large<br>
>> text file full of zeroes.<br>
>><br>
>><br>
>><br>
>> I notice in the output directory, there are three files called<br>
>> "magnetization.x.dat" (and y, and z). Does this already contain the<br>
>> relevant info? What are these files? They seem to be in binary and I have<br>
>> tried importing them using various encodings but it is all gibberish thus<br>
>> far.<br>
>><br>
>><br>
>> I would greatly appreciate any guidance in this matter. Thank you.<br>
>> --<br>
>> *Steve Novakov*<br>
>> BASc Engineering Physics<br>
>> Candidate - PhD Physics<br>
>> Ferroelectronics Laboratory <<a href="http://www.ferroelectronicslab.com" rel="noreferrer" target="_blank">http://www.<wbr>ferroelectronicslab.com</a>><br>
>> University of Michigan - Ann Arbor<br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>><br>
><br>
><br>
><br>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
> -------------- next part --------------<br>
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><br>
> ------------------------------<br>
><br>
> Message: 4<br>
> Date: Fri, 2 Feb 2018 11:22:38 -0500<br>
> From: Steve Novakov <<a href="mailto:steveeee@umich.edu">steveeee@umich.edu</a>><br>
> Subject: Re: [Pw_forum] Magnetization Density Calculation<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>, Paolo Giannozzi<br>
> <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
> Message-ID: <<a href="mailto:35f143dd-4a22-8aba-ccf7-a47feb643174@umich.edu">35f143dd-4a22-8aba-ccf7-<wbr>a47feb643174@umich.edu</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Hello Paolo,<br>
><br>
> I specify nbnd in the scf calculation and after convergence it shows the<br>
> (large and nonzero) moments on each atom on the cell. The moments are<br>
> oriented as I would expect.<br>
><br>
> Is it the case that it relies on the plotting mesh specified in the<br>
> &PLOT section? I may not have done this correctly.<br>
><br>
> So, I should stick with plotnum=13, specify the direction as stated, and<br>
> then configure &PLOT to give me the values on the desired grid in the<br>
> unit cell?<br>
><br>
> Thanks,<br>
><br>
> *Steve Novakov*<br>
> BASc Engineering Physics<br>
> Candidate - PhD Physics<br>
> Ferroelectronics Laboratory <<a href="http://www.ferroelectronicslab.com" rel="noreferrer" target="_blank">http://www.<wbr>ferroelectronicslab.com</a>><br>
> University of Michigan - Ann Arbor<br>
> On 2/2/2018 8:24 AM, Paolo Giannozzi wrote:<br>
>> plot_num=13 is what you need. Are you sure you have a nonzero<br>
>> magnetization?<br>
>><br>
>> Paolo<br>
>><br>
>> On Thu, Feb 1, 2018 at 5:06 PM, Steve Novakov <<a href="mailto:steveeee@umich.edu">steveeee@umich.edu</a><br>
>> <mailto:<a href="mailto:steveeee@umich.edu">steveeee@umich.edu</a>>> wrote:<br>
>><br>
>> Hello,<br>
>><br>
>> I have replicated some band structure (and other) calculations for<br>
>> a noncollinear antiferromagnet that I previously completed with<br>
>> VASP. I am interested in figuring out how to plot the<br>
>> magnetization density in the unit cell using QE. With VASP, the<br>
>> CHGCAR file contains data in the format<br>
>><br>
>> ...<br>
>><br>
>> rho+ rho- mx my mz<br>
>><br>
>> ...<br>
>><br>
>> so it is fairly simple to do. However, I am unable to reproduce<br>
>> this in QE. From my reading of the pp.x inputs page, I see that<br>
>> there is, for the "plot_num"<br>
>> variable, two seemingly relevant options:<br>
>><br>
>><br>
>> ? plot_num=7 : where I then have to specify the spin_component for<br>
>> charge, mx, my, mz. I am unsure what to pass here for "kpoint(i)"<br>
>> and "kband(i)". I just want the total magnetization density in the<br>
>> unit cell, so presumably this is the sum of the band magnetization<br>
>> density weighted by occupancy? (I am not sure about this)<br>
>><br>
>><br>
>><br>
>> ? plot_num=13: when I pass spin_component=1 (or 2, or 3) I get a<br>
>> large text file full of zeroes.<br>
>><br>
>><br>
>><br>
>> I notice in the output directory, there are three files called<br>
>> "magnetization.x.dat" (and y, and z). Does this already contain<br>
>> the relevant info? What are these files? They seem to be in binary<br>
>> and I have tried importing them using various encodings but it is<br>
>> all gibberish thus far.<br>
>><br>
>><br>
>> I would greatly appreciate any guidance in this matter. Thank you.<br>
>><br>
>> --<br>
>> *Steve Novakov*<br>
>> BASc Engineering Physics<br>
>> Candidate - PhD Physics<br>
>> Ferroelectronics Laboratory <<a href="http://www.ferroelectronicslab.com" rel="noreferrer" target="_blank">http://www.<wbr>ferroelectronicslab.com</a>><br>
>> University of Michigan - Ann Arbor<br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>> <<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a>><br>
>><br>
>><br>
>><br>
>><br>
>> --<br>
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>> Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
>><br>
>><br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
><br>
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><br>
> ------------------------------<br>
><br>
> Message: 5<br>
> Date: Fri, 02 Feb 2018 17:21:20 +0000<br>
> From: Enamul Haque <<a href="mailto:enamulaps@gmail.com">enamulaps@gmail.com</a>><br>
> Subject: Re: [Pw_forum] phonon dispersion by using optimized<br>
> tetrahedron method<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <<wbr>CAJUa1fQx3kOq6LiymOPvXPm9oPQW4<wbr>FZ0UPMEB=<a href="mailto:UkLR_W95myaw@mail.gmail.com">UkLR_W95myaw@mail.<wbr>gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Dear Dr. Mitsuaki Kawamura,<br>
><br>
> Thank you for information! I have found that with non-shifted q-point,<br>
> alpha2f gives the error, cannot locate k-point, in optimized tetrahedron<br>
> method. Other calculation is ok. Please inform me how can I solve it!<br>
><br>
> Best regards<br>
> Enamul Haque<br>
><br>
><br>
> On Thu, Feb 1, 2018 at 9:51 PM Mitsuaki Kawamura <<br>
> <a href="mailto:mkawamura@issp.u-tokyo.ac.jp">mkawamura@issp.u-tokyo.ac.jp</a>> wrote:<br>
><br>
>> Dear Dr. Enamul Haque<br>
>><br>
>> Sorry, q2r.x does not work on the shifted q-grid.<br>
>> Please use the regular (unshifted) grid.<br>
>><br>
>> Best regards,<br>
>> Mitsuaki Kawamura<br>
>><br>
>> From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@<wbr>pwscf.org</a>] On<br>
>> Behalf Of Enamul Haque<br>
>> Sent: Thursday, February 1, 2018 11:51 PM<br>
>> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
>> Subject: Re: [Pw_forum] phonon dispersion by using optimized tetrahedron<br>
>> method<br>
>><br>
>> Dear Dr. Mitsuaki Kawamura,<br>
>><br>
>> Thank you for your great information. Can you please tell me, how to do<br>
>> so? Basically, after calculation of dynamical matrix, then can I run q2r in<br>
>> the 6.2.1 version? I use q-shift, then q2r does not work, you know this.<br>
>> Please tell me details<br>
>> Best regards<br>
>> Enamul Haque<br>
>><br>
>> On Thu, Feb 1, 2018 at 8:07 PM Mitsuaki Kawamura <mailto:<br>
>> <a href="mailto:mkawamura@issp.u-tokyo.ac.jp">mkawamura@issp.u-tokyo.ac.jp</a>> wrote:<br>
>> Dear Dr. Enamul Haque<br>
>><br>
>> Hello,<br>
>><br>
>> QE v 6.2.1 supports the calculation of the phonon dispersion interpolated<br>
>> from the result of DFPT with the optimized tetrahedron method.<br>
>><br>
>> Best regards,<br>
>> Mitsuaki Kawamura<br>
>><br>
>> --<br>
>> ------------------------------<wbr>------------------------<br>
>> Dr. Mitsuaki Kawamura<br>
>> Software Advancement Team<br>
>> Supercomputer Section<br>
>> Materials Design and Characterization Laboratory<br>
>> The Institute for Solid State Physics, Kashiwa, Japan<br>
>> e-mail : mailto:<a href="mailto:mkawamura@issp.u-tokyo.ac.jp">mkawamura@issp.u-tokyo.<wbr>ac.jp</a><br>
>> ------------------------------<wbr>------------------------<br>
>><br>
>> From: mailto:<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.<wbr>org</a> [mailto:<a href="mailto:mailto">mailto</a>:<br>
>> <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>] On Behalf Of Enamul Haque<br>
>> Sent: Thursday, February 1, 2018 8:33 PM<br>
>> To: mailto:<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
>> Subject: [Pw_forum] phonon dispersion by using optimized tetrahedron method<br>
>><br>
>> Dear PWSCF users<br>
>><br>
>> I am very interested to calculated the e-ph constant by using both<br>
>> tetrahedron and interpolated method. I can do both task. The problem is<br>
>> that I cannot calculate the phonon dispersion by using tetrahedron method,<br>
>> and I do not find any source to solve this, although I can do this by using<br>
>> interpolated method. Since q2r code does not work in tetrahedron method,<br>
>> how can I run matdyn?<br>
>><br>
>> It would be a great pleasure for me if you help me in this regard.<br>
>><br>
>> Thank you for your time!<br>
>><br>
>> Best Regards,<br>
>> Enamul Haque<br>
>> Dept. of physics<br>
>> MBSTU<br>
>> Bangladesh<br>
>> <a href="tel:%2B8801933664380" value="+8801933664380">+8801933664380</a><br>
>> mailto:<a href="mailto:mailto">mailto</a>:enamul@mailaps.<wbr>orgmailto:mailto:<a href="mailto:aps@gmail.com">aps@gmail.com</a><br>
>><br>
>><br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Pw_forum mailing list<br>
>> mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>><br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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