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<p>Dear Quantum Espresso Users and Developers,</p>
<p>I have a question regarding a constrained DFT with the PAW/US-PAW. Is it possible to perform calculations in the constrained scheme with QE package. I would like to calculate possible charge transfer in a system.</p>
<p>Regards,</p>
<p>Malgorzata Wawrzyniak</p>
<p> </p>
<p>W dniu 2019-02-26 12:00, users-request@lists.quantum-espresso.org napisał(a):</p>
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0"><!-- html ignored --><!-- head ignored --><!-- meta ignored -->
<div class="pre" style="margin: 0; padding: 0; font-family: monospace">Send users mailing list submissions to<br /> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> <br /> To subscribe or unsubscribe via the World Wide Web, visit<br /> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br /> or, via email, send a message with subject or body 'help' to<br /> <a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a><br /> <br /> You can reach the person managing the list at<br /> <a href="mailto:users-owner@lists.quantum-espresso.org">users-owner@lists.quantum-espresso.org</a><br /> <br /> When replying, please edit your Subject line so it is more specific<br /> than "Re: Contents of users digest..."<br /> <br /> <br /> Today's Topics:<br /> <br /> 1. Phonons with images (Malte Sachs)<br /> 2. Re: The virtual.x problems (Pietro Delugas)<br /> 3. Re: Phonons with images (Paolo Giannozzi)<br /> 4. Re: The virtual.x problems (Fabio Costa)<br /> 5. Re: The virtual.x problems (Pietro Delugas)<br /> 6. Phonon Calculation erroneous (Offermans Willem)<br /> 7. Re: Phonon Calculation erroneous (Lorenzo Paulatto)<br /> <br /> <br /> ----------------------------------------------------------------------<br /> <br /> Message: 1<br /> Date: Mon, 25 Feb 2019 13:53:06 +0100<br /> From: Malte Sachs <<a href="mailto:malte.sachs@chemie.uni-marburg.de">malte.sachs@chemie.uni-marburg.de</a>><br /> To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> Subject: [QE-users] Phonons with images<br /> Message-ID:<br /> <<a href="mailto:4383cd38-085c-8751-b0af-3df917f6ae96@chemie.uni-marburg.de">4383cd38-085c-8751-b0af-3df917f6ae96@chemie.uni-marburg.de</a>><br /> Content-Type: text/plain; charset="utf-8"; Format="flowed"<br /> <br /> Dear all,<br /> <br /> I have tested the image-example for phonon calculations using <br /> QuantumEspresso 6.3. In the case I am using these commands:<br /> <br /> mpirun -np 4 pw.x < ...<br /> <br /> mpirun -np 4 ph.x -ni 2 < ...<br /> <br /> mpirun -np 4 ph.x < ....<br /> <br /> everything works fine. However, using this:<br /> <br /> mpirun -np 2 pw.x < ...<br /> <br /> mpirun -np 4 ph.x -ni 2 < ...<br /> <br /> mpirun -np 2 ph.x < ....<br /> <br /> yields an error in the last step: "pw.x run with a different number of <br /> processors. Use wf_collect=.true."? However, I have the same number of <br /> processors in pw.x and ph.x and the wf_collect option is activated by <br /> default. So I don't know what is going on.<br /> <br /> Best regards,<br /> Malte Sachs<br /> <br /> -- <br /> Malte Sachs<br /> Anorganische Chemie, Fluorchemie<br /> Philipps-Universit?t Marburg<br /> Hans-Meerwein-Stra?e 4<br /> 35032 Marburg (Paketpost: 35043 Marburg)<br /> Tel.: +49 (0)6421 28 - 25 68 0<br /> <a href="http://www.uni-marburg.de/fb15/ag-kraus/">http://www.uni-marburg.de/fb15/ag-kraus/</a><br /> <br /> -------------- next part --------------<br /> A non-text attachment was scrubbed...<br /> Name: malte_sachs.vcf<br /> Type: text/x-vcard<br /> Size: 379 bytes<br /> Desc: not available<br /> URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/f24d4115/attachment-0001.vcf">http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/f24d4115/attachment-0001.vcf</a>><br /> -------------- next part --------------<br /> A non-text attachment was scrubbed...<br /> Name: smime.p7s<br /> Type: application/pkcs7-signature<br /> Size: 5303 bytes<br /> Desc: S/MIME Cryptographic Signature<br /> URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/f24d4115/attachment-0001.p7s">http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/f24d4115/attachment-0001.p7s</a>><br /> <br /> ------------------------------<br /> <br /> Message: 2<br /> Date: Mon, 25 Feb 2019 15:46:17 +0100<br /> From: Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><br /> To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> Subject: Re: [QE-users] The virtual.x problems<br /> Message-ID: <<a href="mailto:16cd1aa5-a416-4e6f-c85c-a2936505bce1@sissa.it">16cd1aa5-a416-4e6f-c85c-a2936505bce1@sissa.it</a>><br /> Content-Type: text/plain; charset="windows-1252"; Format="flowed"<br /> <br /> Hi Fabio<br /> <br /> <br /> Pseudos from pseudo-dojo are perfect, they are norm-conserving and they <br /> are in upf format.<br /> <br /> ?You have to keep in mind that VCA has sense? for isovalent atoms e. g <br /> C? with Si. Ga.? and In.<br /> <br /> Also pseudos would better? be built with the same number of projectors.<br /> <br /> Mixing pseudos with a different number of valence electrons like B and <br /> Si is most likely not going to work.<br /> <br /> I checked B with Si though,? and disappointingly the program produces an <br /> upf file.? I think that it would be useful at least to print out a very <br /> evident? warning about the usability of such? file.<br /> <br /> Pietro<br /> <br /> <br /> <br /> <br /> The problem is the<br /> <br /> On 25/02/19 11:58, Fabio Costa wrote:
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0">Thanks for the quick reply<br /> <br /> To perform this task, I downloaded the full table of PP?from pseudo <br /> dojo, with the following settings:<br /> <br /> Type:NC SR (ONCVPSP v0.4)<br /> XC: PBE<br /> Accuracy: standard<br /> Format: upf<br /> <br /> My attempts so far were to mix B-C and Si-Al, both unsuccessful. Maybe <br /> my mistake is in the choice of these PP files, and if so, where can I <br /> get the adequate ones to work with the virtual.x?<br /> <br /> Thank you all for the assistance<br /> F?bio Costa<br /> ------------------------------------------------------------------------<br /> *De:* users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> em nome de <br /> Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><br /> *Enviado:* segunda-feira, 25 de fevereiro de 2019 09:05<br /> *Para:* <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> *Assunto:* Re: [QE-users] The virtual.x problems<br /> <br /> Hi Fabio<br /> <br /> I just tried current version with Al-Ga Ga-In Al-In C-Si Si-Ge P-As, <br /> which are more or less all of pairs which come to my mind where <br /> virtual can be used, and apart from Al-Ga where it doesn't work <br /> because Ga pseudo has usually d semicores every seems to work fine.<br /> <br /> Please le me have the 2 pseudos you are trying to mix.<br /> <br /> Pietro<br /> <br /> On 24/02/19 23:41, Fabio Costa wrote:
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0"><br /> Hello everybody<br /> <br /> Sorry for reopening this post, but Im currently struggling to work <br /> with this virtual.x tool.<br /> <br /> I?m working with QE v.6.3, and tried to do the task with both the <br /> updated and original version of virtual.x. After inputting the PP to <br /> mix together, the program generates the output file, but ends with <br /> the message:<br /> <br /> At line 215 of file write_upf_v2.f90<br /> <br /> Fortran runtime error: End of file<br /> <br /> Also, when I open the output PP, NewPseudo.UPF, it contains the <br /> following text:<br /> <br /> <?xml version ?1.0? encoding=?UTF-8??><br /> <br /> <UPF version=?2.0.1?><br /> <br /> Thank you all for any assistance<br /> <br /> Cheers<br /> <br /> F?bio Costa<br /> <br /> <br /> _______________________________________________<br /> users mailing list<br /> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a> <mailto:<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
<br /> _______________________________________________<br /> users mailing list<br /> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
-------------- next part --------------<br /> An HTML attachment was scrubbed...<br /> URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/4dee66aa/attachment-0001.html">http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/4dee66aa/attachment-0001.html</a>><br /> <br /> ------------------------------<br /> <br /> Message: 3<br /> Date: Mon, 25 Feb 2019 15:59:50 +0100<br /> From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br /> To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> Subject: Re: [QE-users] Phonons with images<br /> Message-ID:<br /> <<a href="mailto:CAPMgbCvp3+-7J6HAeD9HxQ83otkHzOLJ8Gs+-17+8wo5TWUMXw@mail.gmail.com">CAPMgbCvp3+-7J6HAeD9HxQ83otkHzOLJ8Gs+-17+8wo5TWUMXw@mail.gmail.com</a>><br /> Content-Type: text/plain; charset="utf-8"<br /> <br /> I recently removed many such checks that had become obsolete. Try<br /> commenting out the check.<br /> <br /> Paolo<br /> <br /> On Mon, Feb 25, 2019 at 1:53 PM Malte Sachs <<br /> <a href="mailto:malte.sachs@chemie.uni-marburg.de">malte.sachs@chemie.uni-marburg.de</a>> wrote:<br /> <br />
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0">Dear all,<br /> <br /> I have tested the image-example for phonon calculations using<br /> QuantumEspresso 6.3. In the case I am using these commands:<br /> <br /> mpirun -np 4 pw.x < ...<br /> <br /> mpirun -np 4 ph.x -ni 2 < ...<br /> <br /> mpirun -np 4 ph.x < ....<br /> <br /> everything works fine. However, using this:<br /> <br /> mpirun -np 2 pw.x < ...<br /> <br /> mpirun -np 4 ph.x -ni 2 < ...<br /> <br /> mpirun -np 2 ph.x < ....<br /> <br /> yields an error in the last step: "pw.x run with a different number of<br /> processors. Use wf_collect=.true." However, I have the same number of<br /> processors in pw.x and ph.x and the wf_collect option is activated by<br /> default. So I don't know what is going on.<br /> <br /> Best regards,<br /> Malte Sachs<br /> <br /> --<br /> Malte Sachs<br /> Anorganische Chemie, Fluorchemie<br /> Philipps-Universit?t Marburg<br /> Hans-Meerwein-Stra?e 4<br /> 35032 Marburg (Paketpost: 35043 Marburg)<br /> Tel.: +49 (0)6421 28 - 25 68 0<br /> <a href="http://www.uni-marburg.de/fb15/ag-kraus/">http://www.uni-marburg.de/fb15/ag-kraus/</a><br /> <br /> _______________________________________________<br /> users mailing list<br /> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
<br /> <br /> <br /> -- <br /> 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 /> -------------- next part --------------<br /> An HTML attachment was scrubbed...<br /> URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/06876d25/attachment-0001.html">http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/06876d25/attachment-0001.html</a>><br /> <br /> ------------------------------<br /> <br /> Message: 4<br /> Date: Mon, 25 Feb 2019 19:14:42 +0000<br /> From: Fabio Costa <<a href="mailto:fabiocosta4@hotmail.com">fabiocosta4@hotmail.com</a>><br /> To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> Subject: Re: [QE-users] The virtual.x problems<br /> Message-ID:<br /> <<a href="mailto:RO1PR80MB3660456258DA73D35F7A73BFF27A0@RO1PR80MB3660.lamprd80.prod.outlook.com">RO1PR80MB3660456258DA73D35F7A73BFF27A0@RO1PR80MB3660.lamprd80.prod.outlook.com</a>><br /> <br /> Content-Type: text/plain; charset="windows-1252"<br /> <br /> Thanks for the assistance Pietro<br /> <br /> I understood the point of mixing elements with different valence electrons. But even when I try to mix together isoelectronic species (such as Si and C), the generated output file NewPseudo.UPF has no information.<br /> <br /> At first I tried to use the virtual.x that comes within QE 6.3, and also tried with this updated version , after making a new virtual.x, based on these instructions:<br /> <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33969.html">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33969.html</a><br /> <br /> The outcome is always the same: the program ends with this fortran runtime error, and the output file comes with two lines of text:<br /> <?xml version="1.0" encoding="UTF-8"?><br /> <UPF version="2.0.1"><br /> <br /> I already tried to reinstall the whole QE, but nothing has changed.<br /> <br /> F?bio Costa<br /> ________________________________<br /> De: users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> em nome de Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><br /> Enviado: segunda-feira, 25 de fevereiro de 2019 14:46<br /> Para: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> Assunto: Re: [QE-users] The virtual.x problems<br /> <br /> <br /> Hi Fabio<br /> <br /> <br /> Pseudos from pseudo-dojo are perfect, they are norm-conserving and they are in upf format.<br /> <br /> You have to keep in mind that VCA has sense for isovalent atoms e. g C with Si. Ga. and In.<br /> <br /> Also pseudos would better be built with the same number of projectors.<br /> <br /> Mixing pseudos with a different number of valence electrons like B and Si is most likely not going to work.<br /> <br /> I checked B with Si though, and disappointingly the program produces an upf file. I think that it would be useful at least to print out a very evident warning about the usability of such file.<br /> <br /> Pietro<br /> <br /> <br /> <br /> <br /> <br /> The problem is the<br /> <br /> On 25/02/19 11:58, Fabio Costa wrote:<br /> Thanks for the quick reply<br /> <br /> To perform this task, I downloaded the full table of PP from pseudo dojo, with the following settings:<br /> <br /> Type:NC SR (ONCVPSP v0.4)<br /> XC: PBE<br /> Accuracy: standard<br /> Format: upf<br /> <br /> My attempts so far were to mix B-C and Si-Al, both unsuccessful. Maybe my mistake is in the choice of these PP files, and if so, where can I get the adequate ones to work with the virtual.x?<br /> <br /> Thank you all for the assistance<br /> F?bio Costa<br /> ________________________________<br /> De: users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>><mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> em nome de Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><mailto:<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><br /> Enviado: segunda-feira, 25 de fevereiro de 2019 09:05<br /> Para: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> Assunto: Re: [QE-users] The virtual.x problems<br /> <br /> <br /> Hi Fabio<br /> <br /> I just tried current version with Al-Ga Ga-In Al-In C-Si Si-Ge P-As, which are more or less all of pairs which come to my mind where virtual can be used, and apart from Al-Ga where it doesn't work because Ga pseudo has usually d semicores every seems to work fine.<br /> <br /> Please le me have the 2 pseudos you are trying to mix.<br /> <br /> Pietro<br /> <br /> On 24/02/19 23:41, Fabio Costa wrote:<br /> <br /> Hello everybody<br /> <br /> <br /> <br /> Sorry for reopening this post, but Im currently struggling to work with this virtual.x tool.<br /> <br /> <br /> <br /> I?m working with QE v.6.3, and tried to do the task with both the updated and original version of virtual.x. After inputting the PP to mix together, the program generates the output file, but ends with the message:<br /> <br /> <br /> <br /> At line 215 of file write_upf_v2.f90<br /> <br /> Fortran runtime error: End of file<br /> <br /> <br /> <br /> Also, when I open the output PP, NewPseudo.UPF, it contains the following text:<br /> <br /> <br /> <br /> <?xml version ?1.0? encoding=?UTF-8??><br /> <br /> <UPF version=?2.0.1?><br /> <br /> <br /> <br /> Thank you all for any assistance<br /> <br /> <br /> <br /> Cheers<br /> <br /> F?bio Costa<br /> <br /> <br /> <br /> _______________________________________________<br /> users mailing list<br /> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br /> <br /> <br /> <br /> _______________________________________________<br /> users mailing list<br /> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br /> -------------- next part --------------<br /> An HTML attachment was scrubbed...<br /> URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/211c7156/attachment-0001.html">http://lists.quantum-espresso.org/pipermail/users/attachments/20190225/211c7156/attachment-0001.html</a>><br /> <br /> ------------------------------<br /> <br /> Message: 5<br /> Date: Tue, 26 Feb 2019 08:43:14 +0100<br /> From: Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><br /> To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> Subject: Re: [QE-users] The virtual.x problems<br /> Message-ID: <<a href="mailto:271ec9f3-93b3-3cc4-83b2-bf4e6d0f3686@sissa.it">271ec9f3-93b3-3cc4-83b2-bf4e6d0f3686@sissa.it</a>><br /> Content-Type: text/plain; charset="windows-1252"; Format="flowed"<br /> <br /> Hi Fabio<br /> <br /> <br /> can you try to download the 6.3-backports version from here<br /> <br /> <br /> <a href="https://gitlab.com/QEF/q-e/tree/qe-6.3-backports">https://gitlab.com/QEF/q-e/tree/qe-6.3-backports</a> ?<br /> <br /> <br /> or better? you can download directly the? development version from <br /> gitlab or github.<br /> <br /> Pietro<br /> <br /> <br /> On 25/02/19 20:14, Fabio Costa wrote:
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0">Thanks for the assistance Pietro<br /> <br /> I understood the point of mixing elements with different valence <br /> electrons. But even when I try to mix together isoelectronic species <br /> (such as Si and C), the generated output file NewPseudo.UPF has no <br /> information.<br /> <br /> At first I tried to use the virtual.x that comes within QE 6.3, and <br /> also tried with this updated version , after making a new virtual.x, <br /> based on these instructions:<br /> <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33969.html">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33969.html</a><br /> <br /> The outcome is always the same: the program ends with this fortran <br /> runtime error, and the output file comes with two lines of text:<br /> <?xml version="1.0" encoding="UTF-8"?><br /> <UPF version="2.0.1"><br /> <br /> I already tried to reinstall the whole QE, but nothing has changed.<br /> <br /> F?bio Costa<br /> ------------------------------------------------------------------------<br /> *De:* users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> em nome de <br /> Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><br /> *Enviado:* segunda-feira, 25 de fevereiro de 2019 14:46<br /> *Para:* <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> *Assunto:* Re: [QE-users] The virtual.x problems<br /> <br /> Hi Fabio<br /> <br /> <br /> Pseudos from pseudo-dojo are perfect, they are norm-conserving and <br /> they are in upf format.<br /> <br /> ?You have to keep in mind that VCA has sense for isovalent atoms e. g <br /> C? with Si. Ga.? and In.<br /> <br /> Also pseudos would better? be built with the same number of projectors.<br /> <br /> Mixing pseudos with a different number of valence electrons like B and <br /> Si is most likely not going to work.<br /> <br /> I checked B with Si though,? and disappointingly the program produces <br /> an upf file.? I think that it would be? useful at least to print out a <br /> very evident? warning about the usability of such? file.<br /> <br /> Pietro<br /> <br /> <br /> <br /> <br /> The problem is the<br /> <br /> On 25/02/19 11:58, Fabio Costa wrote:
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0">Thanks for the quick reply<br /> <br /> To perform this task, I downloaded the full table of PP?from pseudo <br /> dojo, with the following settings:<br /> <br /> Type:NC SR (ONCVPSP v0.4)<br /> XC: PBE<br /> Accuracy: standard<br /> Format: upf<br /> <br /> My attempts so far were to mix B-C and Si-Al, both unsuccessful. <br /> Maybe my mistake is in the choice of these PP files, and if so, where <br /> can I get the adequate ones to work with the virtual.x?<br /> <br /> Thank you all for the assistance<br /> F?bio Costa<br /> ------------------------------------------------------------------------<br /> *De:* users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> <br /> <mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> em nome de Pietro <br /> Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> <mailto:<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><br /> *Enviado:* segunda-feira, 25 de fevereiro de 2019 09:05<br /> *Para:* <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a> <br /> <mailto:<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> *Assunto:* Re: [QE-users] The virtual.x problems<br /> <br /> Hi Fabio<br /> <br /> I just tried current version with Al-Ga Ga-In Al-In C-Si Si-Ge P-As, <br /> which are more or less all of pairs which come to my mind where <br /> virtual can be used, and apart from Al-Ga where it doesn't work <br /> because Ga pseudo has usually d semicores every seems to work fine.<br /> <br /> Please le me have the 2 pseudos you are trying to mix.<br /> <br /> Pietro<br /> <br /> On 24/02/19 23:41, Fabio Costa wrote:
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0"><br /> Hello everybody<br /> <br /> Sorry for reopening this post, but Im currently struggling to work <br /> with this virtual.x tool.<br /> <br /> I?m working with QE v.6.3, and tried to do the task with both the <br /> updated and original version of virtual.x. After inputting the PP to <br /> mix together, the program generates the output file, but ends with <br /> the message:<br /> <br /> At line 215 of file write_upf_v2.f90<br /> <br /> Fortran runtime error: End of file<br /> <br /> Also, when I open the output PP, NewPseudo.UPF, it contains the <br /> following text:<br /> <br /> <?xml version ?1.0? encoding=?UTF-8??><br /> <br /> <UPF version=?2.0.1?><br /> <br /> Thank you all for any assistance<br /> <br /> Cheers<br /> <br /> F?bio Costa<br /> <br /> <br /> _______________________________________________<br /> users mailing list<br /> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a> <mailto:<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
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-------------- next part --------------<br /> An HTML attachment was scrubbed...<br /> URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20190226/98ca1fff/attachment-0001.html">http://lists.quantum-espresso.org/pipermail/users/attachments/20190226/98ca1fff/attachment-0001.html</a>><br /> <br /> ------------------------------<br /> <br /> Message: 6<br /> Date: Tue, 26 Feb 2019 08:05:32 +0000<br /> From: Offermans Willem <<a href="mailto:willem.offermans@vito.be">willem.offermans@vito.be</a>><br /> To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br /> Subject: [QE-users] Phonon Calculation erroneous<br /> Message-ID: <<a href="mailto:D0B1C418-BC0D-4D0C-AABB-C8C14F69D686@Vito.be">D0B1C418-BC0D-4D0C-AABB-C8C14F69D686@Vito.be</a>><br /> Content-Type: text/plain; charset="utf-8"<br /> <br /> Dear Quantum Espresso friends,<br /> <br /> I?m running a phonon calculation and all seems to run well.<br /> <br /> But mode 5 cannot converge:<br /> <br /> <snip><br /> ...<br /> Pert. # 1: Fermi energy shift (Ry) = -2.5081E-03 1.6156E-27<br /> <br /> iter # 63 total cpu time : 26867.7 secs av.it.: 23.9<br /> thresh= 1.297E-06 alpha_mix = 0.100 |ddv_scf|^2 = 6.099E-11<br /> <br /> End of self-consistent calculation<br /> <br /> Convergence has been achieved<br /> <br /> <br /> Representation # 5 mode # 5<br /> <br /> Self-consistent Calculation<br /> <br /> Pert. # 1: Fermi energy shift (Ry) = -1.7279E-02 0.0000E+00<br /> <br /> iter # 1 total cpu time : 26946.8 secs av.it.: 15.7<br /> thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 3.581E-06<br /> kpoint 1 ibnd 99 solve_linter: root not converged 1.031E-03<br /> <br /> Pert. # 1: Fermi energy shift (Ry) = -7.0043E-02 0.0000E+00<br /> <br /> iter # 2 total cpu time : 27058.6 secs av.it.: 33.4<br /> thresh= 1.892E-04 alpha_mix = 0.100 |ddv_scf|^2 = 2.379E-04<br /> <br /> Pert. # 1: Fermi energy shift (Ry) = -5.5995E-02 0.0000E+00<br /> <br /> iter # 3 total cpu time : 27143.0 secs av.it.: 20.6<br /> thresh= 1.542E-03 alpha_mix = 0.100 |ddv_scf|^2 = 3.080E-05<br /> <br /> Pert. # 1: Fermi energy shift (Ry) = -1.9838E-03 0.0000E+00<br /> <br /> iter # 4 total cpu time : 27233.3 secs av.it.: 23.0<br /> thresh= 5.550E-04 alpha_mix = 0.100 |ddv_scf|^2 = 3.693E-06<br /> kpoint 1 ibnd 99 solve_linter: root not converged 4.283E-04<br /> <br /> Pert. # 1: Fermi energy shift (Ry) = 3.4490E-03 0.0000E+00<br /> <br /> iter # 5 total cpu time : 27335.3 secs av.it.: 28.2<br /> thresh= 1.922E-04 alpha_mix = 0.100 |ddv_scf|^2 = 2.869E-05<br /> <br /> Pert. # 1: Fermi energy shift (Ry) = -1.0061E-02 0.0000E+00<br /> <br /> iter # 6 total cpu time : 27426.0 secs av.it.: 23.5<br /> <br /> ?<br /> <br /> Pert. # 1: Fermi energy shift (Ry) = -2.7921E-02 0.0000E+00<br /> <br /> iter # 98 total cpu time : 36344.4 secs av.it.: 29.4<br /> thresh= 1.701E-04 alpha_mix = 0.100 |ddv_scf|^2 = 6.016E-06<br /> kpoint 1 ibnd 99 solve_linter: root not converged 9.021E-04<br /> <br /> Pert. # 1: Fermi energy shift (Ry) = 2.8328E-03 0.0000E+00<br /> <br /> iter # 99 total cpu time : 36444.3 secs av.it.: 27.6<br /> thresh= 2.453E-04 alpha_mix = 0.100 |ddv_scf|^2 = 1.921E-05<br /> <br /> Pert. # 1: Fermi energy shift (Ry) = 2.4610E-02 0.0000E+00<br /> <br /> iter # 100 total cpu time : 36536.3 secs av.it.: 23.9<br /> thresh= 4.382E-04 alpha_mix = 0.100 |ddv_scf|^2 = 1.317E-05<br /> <br /> End of self-consistent calculation<br /> <br /> No convergence has been achieved<br /> </snip><br /> <br /> As you might notice, the second value of Fermi energy shift remains 0.0000E+00.<br /> <br /> What does it mean?<br /> <br /> On request, I can send you the input files.<br /> <br /> <br /> <br /> <br /> Met vriendelijke groeten,<br /> Mit freundlichen Gr??en,<br /> With kind regards,<br /> <br /> <br /> Willem Offermans<br /> Researcher Electrocatalysis SCT<br /> VITO NV | Boeretang 200 | 2400 Mol<br /> Phone:+32(0)14335263 Mobile:+32(0)492182073<br /> <br /> <a href="mailto:Willem.Offermans@Vito.be">Willem.Offermans@Vito.be</a><mailto:<a href="mailto:Willem.Offermans@Vito.be">Willem.Offermans@Vito.be</a>><br /> <br /> [cid:<a href="mailto:982BA063-B96A-4A1B-89AB-5A01CA9FC70D@vito.local">982BA063-B96A-4A1B-89AB-5A01CA9FC70D@vito.local</a>]<br /> <br /> Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie vito.be/route.<<a href="http://www.vito.be/route">http://www.vito.be/route</a>><br /> If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see vito.be/en/contact/locations.<<a href="http://www.vito.be/en/contact/locations">http://www.vito.be/en/contact/locations</a>><br /> VITO Disclaimer: <a href="http://www.vito.be/e-maildisclaimer">http://www.vito.be/e-maildisclaimer</a><br /> -------------- next part --------------<br /> An HTML attachment was scrubbed...<br /> URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20190226/184aa461/attachment-0001.html">http://lists.quantum-espresso.org/pipermail/users/attachments/20190226/184aa461/attachment-0001.html</a>><br /> -------------- next part --------------<br /> A non-text attachment was scrubbed...<br /> Name: vito.jpg<br /> Type: image/jpeg<br /> Size: 15232 bytes<br /> Desc: vito.jpg<br /> URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20190226/184aa461/attachment-0001.jpg">http://lists.quantum-espresso.org/pipermail/users/attachments/20190226/184aa461/attachment-0001.jpg</a>><br /> <br /> ------------------------------<br /> <br /> Message: 7<br /> Date: Tue, 26 Feb 2019 09:11:18 +0100<br /> From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>><br /> To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> Subject: Re: [QE-users] Phonon Calculation erroneous<br /> Message-ID: <<a href="mailto:16b94d99-987b-5112-c243-4385f962b424@gmail.com">16b94d99-987b-5112-c243-4385f962b424@gmail.com</a>><br /> Content-Type: text/plain; charset=utf-8; format=flowed<br /> <br />
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0">As you might notice, the second value of Fermi energy shift remains <br /> ?0.0000E+00.</blockquote>
<br /> This is normal: if the positions of the atoms are all fixed by symmetry <br /> the Fermi shift is zero.<br /> <br /> Regarding the convergence, it is not converging but it is not exploding <br /> either, which may indicate that it is just a question of reducing the <br /> alpha_mix of phonon to have it converge, by default it is<br /> alpha_mix(1) = 0.7<br /> <br /> You can try<br /> alpha_mix(1) = 0.3<br /> alpha_mix(2) = 0.1<br /> <br /> hth<br /> <br /> <br /> <br /> <br /> <br /> -- <br /> Lorenzo Paulatto - Paris<br /> <br /> <br /> ------------------------------<br /> <br /> Subject: Digest Footer<br /> <br /> _______________________________________________<br /> users mailing list<br /> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br /> <br /> ------------------------------<br /> <br /> End of users Digest, Vol 139, Issue 27<br /> **************************************</div>
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