<div dir="ltr">Dears <div><span style="font-family:arial,sans-serif;font-size:13px">Giuseppe Mattioli,</span><br></div><div><span style="font-family:arial,sans-serif;font-size:13px">Matteo Cococcioni,</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">Mehmet Topsakal,</span><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">Suza W,</span><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">Thanks to all of you ! I will try to give a general opinion to your suggestions. I read the article suggested by Giuseppe and Matteo, </span><font face="arial, sans-serif">it seems to me just what I needed so I am looking forward to try it. I and my collaborators are trying to run the same calculations both on QE and WIEN2K in order to compare the results, unfortunately WIEN2K is a full electron code and is too computational demanding for extensive tests (do not talk about non-collinear ). I join to the legitimate question raised by Suza because at the moment I can not give any answers.</font></div>
<div><font face="arial, sans-serif"><br></font></div><div>Thanks again for the nice working you are doing on QE developing, I wish I could give my contribution in the future<br></div><div><br></div><div>Best regards,</div>
<div>Simone</div><div><div><font face="arial, sans-serif"> </font></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div class="gmail_extra"><br><div class="gmail_quote">2014-06-06 12:00 GMT+02:00 <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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<br>
Today's Topics:<br>
<br>
1. QE capabilities Inquiry (chad mckee)<br>
2. Re: Fwd: Full LDA+U calculation on orbitals with different<br>
orbital angular momentum l (Giuseppe Mattioli)<br>
3. Re: Fwd: Full LDA+U calculation on orbitals with different<br>
orbital angular momentum l (Matteo Cococcioni)<br>
4. Problem in VC-relaxation with fixed atomic positions<br>
(Marcos Ver?ssimo Alves)<br>
5. Re: Problem in VC-relaxation with fixed atomic positions<br>
(Arles V. Gil Rebaza)<br>
6. QE v5.1 problem with projwfc.x when using rVV10 functional<br>
(Jin Chang)<br>
7. Re: Problem in VC-relaxation with fixed atomic positions<br>
(Marcos Ver?ssimo Alves)<br>
8. Re: how to judge movement of HOMO and LUMO (Rajdeep Banerjee)<br>
9. help (Anik Shrivastava)<br>
10. Re: Fwd: Full LDA+U calculation on orbitals with different<br>
orbital angular momentum l (Mehmet Topsakal)<br>
11. Re: QE v5.1 problem with projwfc.x when using rVV10<br>
functional (Lorenzo Paulatto)<br>
12. R: Fermi energy (DELLACA' Valentina (CRF))<br>
13. Re: Fwd: Full LDA+U calculation on orbitals with different<br>
orbital angular momentum l (Suza W)<br>
14. Re: Problem in VC-relaxation with fixed atomic positions<br>
(N. Plugaru)<br>
15. Re: Problem in VC-relaxation with fixed atomic positions<br>
(N. Plugaru)<br>
16. xcrysden (Tommaso Francese)<br>
17. Re: xcrysden (Tone Kokalj)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 5 Jun 2014 08:35:49 -0700 (PDT)<br>
From: chad mckee <<a href="mailto:chadm_@yahoo.com" target="_blank">chadm_@yahoo.com</a>><br>
Subject: [Pw_forum] QE capabilities Inquiry<br>
To: "<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1401982549.74398.YahooMailNeo@web124903.mail.ne1.yahoo.com" target="_blank">1401982549.74398.YahooMailNeo@web124903.mail.ne1.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello,<br>
<br>
I?m interested in computing anharmonic corrections to hydrogen<br>
stretching frequencies on various transition metal oxide surfaces, and have been looking around for software that will do this.? Can anyone tell me if the QE software<br>
suite is capable of performing such calculations?<br>
?<br>
Thanks,<br>
<br>
Chad<br>
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Message: 2<br>
Date: Thu, 5 Jun 2014 18:10:30 +0200<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with<br>
different orbital angular momentum l<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:201406051810.30922.giuseppe.mattioli@ism.cnr.it" target="_blank">201406051810.30922.giuseppe.mattioli@ism.cnr.it</a>><br>
Content-Type: Text/Plain; charset="utf-8"<br>
<br>
<br>
Dear Simone<br>
AFAIK the DFT+U+V method (which permits to apply different U corrections on different l channels, see, e.g., Himmetoglu, et al.; Int. J. Quantum Chem.<br>
2014, 114, 14) should be available soon. Maybe Nicola and Matteo can provide better information, if they read this post...<br>
HTH<br>
Giuseppe<br>
<br>
On Wednesday 04 June 2014 16:30:35 simone marocchi wrote:<br>
> Dear QE users,<br>
> I am studying an organic complex with rare earth<br>
> metals (only collinear case, without spin-orbit coupling at the moment).<br>
> Some articles, as for example:<br>
><br>
> PRB 75, <a href="tel:045114" value="+39045114" target="_blank">045114</a> (2007)<br>
> ACS Nano, 2014, 8 (5), pp 4662?4671<br>
><br>
> indicate that for a correct description of the rare-earth compounds<br>
> could be necessary to apply the Hubbard-U corrections both on the f and<br>
> d electrons of the same atom. If I have understood correctly, now the pw.x<br>
> code can apply<br>
> the Hubbard correction only on the electrons with the maximum l of each<br>
> atomic species (for example, in the rare-earths case the f electrons)<br>
><br>
> In my output is written the line<br>
><br>
> "full LDA+U calculation, Hubbard_lmax = 3"<br>
><br>
> I would like to know if it is possible to modify the code in order to<br>
> enable the Hubbard corrections separately, both on the d and f electrons<br>
> (with different values of U and J, overall 4 parameters).<br>
><br>
> Approximately, how much effort would require such change ?<br>
><br>
><br>
> Thanks for any help,<br>
> Regards<br>
><br>
> --<br>
> Simone Marocchi<br>
><br>
> S3 Center, Istituto Nanoscienze, CNR<br>
> via Campi 213/A, 41125, Modena, Italy<br>
> Tel: <a href="tel:%2B39%200592055585" value="+390592055585" target="_blank">+39 0592055585</a>; Skype: jacobi84<br>
> URL: <a href="http://www.nano.cnr.it" target="_blank">http://www.nano.cnr.it</a><br>
<br>
<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ?gaux en droits. Les distinctions sociales<br>
ne peuvent ?tre fond?es que sur l'utilit? commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libert?,<br>
la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
********************************************************<br>
<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
v. Salaria Km 29,300 - C.P. 10<br>
I 00015 - Monterotondo Stazione (RM)<br>
Tel <a href="tel:%2B%2039%2006%2090672836" value="+390690672836" target="_blank">+ 39 06 90672836</a> - Fax <a href="tel:%2B39%2006%2090672316" value="+390690672316" target="_blank">+39 06 90672316</a><br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<a href="http://www.ism.cnr.it/english/staff/mattiolig" target="_blank">http://www.ism.cnr.it/english/staff/mattiolig</a><br>
ResearcherID: F-6308-2012<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Thu, 5 Jun 2014 23:10:13 +0200<br>
From: Matteo Cococcioni <<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>><br>
Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with<br>
different orbital angular momentum l<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAMZASgFaR2oYqq90BVxv53J52POFeTeMekfKEkxmHCU9nhuxwQ@mail.gmail.com" target="_blank">CAMZASgFaR2oYqq90BVxv53J52POFeTeMekfKEkxmHCU9nhuxwQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Simone and Giuseppe,<br>
<br>
yes I can confirm that the +U+V code should become available soon. We are<br>
(still) working on the porting but it should not take too long.<br>
<br>
Best,<br>
<br>
Matteo<br>
<br>
<br>
<br>
<br>
On Thu, Jun 5, 2014 at 6:10 PM, Giuseppe Mattioli <<br>
<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
<br>
><br>
> Dear Simone<br>
> AFAIK the DFT+U+V method (which permits to apply different U corrections<br>
> on different l channels, see, e.g., Himmetoglu, et al.; Int. J. Quantum<br>
> Chem.<br>
> 2014, 114, 14) should be available soon. Maybe Nicola and Matteo can<br>
> provide better information, if they read this post...<br>
> HTH<br>
> Giuseppe<br>
><br>
> On Wednesday 04 June 2014 16:30:35 simone marocchi wrote:<br>
> > Dear QE users,<br>
> > I am studying an organic complex with rare earth<br>
> > metals (only collinear case, without spin-orbit coupling at the moment).<br>
> > Some articles, as for example:<br>
> ><br>
> > PRB 75, <a href="tel:045114" value="+39045114" target="_blank">045114</a> (2007)<br>
> > ACS Nano, 2014, 8 (5), pp 4662?4671<br>
> ><br>
> > indicate that for a correct description of the rare-earth compounds<br>
> > could be necessary to apply the Hubbard-U corrections both on the f and<br>
> > d electrons of the same atom. If I have understood correctly, now the<br>
> pw.x<br>
> > code can apply<br>
> > the Hubbard correction only on the electrons with the maximum l of each<br>
> > atomic species (for example, in the rare-earths case the f electrons)<br>
> ><br>
> > In my output is written the line<br>
> ><br>
> > "full LDA+U calculation, Hubbard_lmax = 3"<br>
> ><br>
> > I would like to know if it is possible to modify the code in order to<br>
> > enable the Hubbard corrections separately, both on the d and f electrons<br>
> > (with different values of U and J, overall 4 parameters).<br>
> ><br>
> > Approximately, how much effort would require such change ?<br>
> ><br>
> ><br>
> > Thanks for any help,<br>
> > Regards<br>
> ><br>
> > --<br>
> > Simone Marocchi<br>
> ><br>
> > S3 Center, Istituto Nanoscienze, CNR<br>
> > via Campi 213/A, 41125, Modena, Italy<br>
> > Tel: <a href="tel:%2B39%200592055585" value="+390592055585" target="_blank">+39 0592055585</a>; Skype: jacobi84<br>
> > URL: <a href="http://www.nano.cnr.it" target="_blank">http://www.nano.cnr.it</a><br>
><br>
><br>
> ********************************************************<br>
> - Article premier - Les hommes naissent et demeurent<br>
> libres et ?gaux en droits. Les distinctions sociales<br>
> ne peuvent ?tre fond?es que sur l'utilit? commune<br>
> - Article 2 - Le but de toute association politique<br>
> est la conservation des droits naturels et<br>
> imprescriptibles de l'homme. Ces droits sont la libert?,<br>
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
> ********************************************************<br>
><br>
> Giuseppe Mattioli<br>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> v. Salaria Km 29,300 - C.P. 10<br>
> I 00015 - Monterotondo Stazione (RM)<br>
> Tel <a href="tel:%2B%2039%2006%2090672836" value="+390690672836" target="_blank">+ 39 06 90672836</a> - Fax <a href="tel:%2B39%2006%2090672316" value="+390690672316" target="_blank">+39 06 90672316</a><br>
> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
> <a href="http://www.ism.cnr.it/english/staff/mattiolig" target="_blank">http://www.ism.cnr.it/english/staff/mattiolig</a><br>
> ResearcherID: F-6308-2012<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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<br>
Message: 4<br>
Date: Thu, 5 Jun 2014 21:40:17 -0300<br>
From: Marcos Ver?ssimo Alves <<a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a>><br>
Subject: [Pw_forum] Problem in VC-relaxation with fixed atomic<br>
positions<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOm7q=BVJf=<a href="mailto:tegkEkAep2PwizdUsSGAAQ2LhoHmEE9GTiH-JvQ@mail.gmail.com" target="_blank">tegkEkAep2PwizdUsSGAAQ2LhoHmEE9GTiH-JvQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi all,<br>
<br>
I am trying to perform a cell optimization for graphene in which I would<br>
like to fix the atomic positions so as to have arbitrary bond lengths, and<br>
see what happens to the in-plane cell vectors. Thus I would like to keep<br>
the atomic positions fixed and let the in-plane cell vectors change.<br>
<br>
I am using vc-relax with cell_dofree="2dxy" and I am (theoretically) fixing<br>
atomic positions (specified in Angstrom) with "0 0 0" after the cartesian<br>
coordinates. The problem is, the coordinates do not remain fixed during the<br>
cell optimization:<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
C 0.000000000 0.000000000 7.000000000 0 0 0<br>
C 1.508583432 0.000000000 7.000000000 0 0 0<br>
--<br>
ATOMIC_POSITIONS (angstrom)<br>
C 0.000000000 0.000000000 7.000000000 0 0 0<br>
C 1.<a href="tel:553137965%20%C2%A0%200" value="+395531379650" target="_blank">553137965 0</a>.000000000 7.000000000 0 0 0<br>
--<br>
ATOMIC_POSITIONS (angstrom)<br>
C 0.000000000 0.000000000 7.000000000 0 0 0<br>
C 1.583982256 0.000000000 7.000000000 0 0 0<br>
--<br>
ATOMIC_POSITIONS (angstrom)<br>
C 0.000000000 0.000000000 7.000000000 0 0 0<br>
C 1.592677072 0.000000000 7.000000000 0 0 0<br>
--<br>
ATOMIC_POSITIONS (angstrom)<br>
C 0.000000000 0.000000000 7.000000000 0 0 0<br>
C 1.597484048 0.000000000 7.000000000 0 0 0<br>
--<br>
ATOMIC_POSITIONS (angstrom)<br>
C 0.000000000 0.000000000 7.000000000 0 0 0<br>
C 1.599092143 0.000000000 7.000000000 0 0 0<br>
--<br>
ATOMIC_POSITIONS (angstrom)<br>
C 0.000000000 0.000000000 7.000000000 0 0 0<br>
C 1.598936919 0.000000000 7.000000000 0 0 0<br>
--<br>
ATOMIC_POSITIONS (angstrom)<br>
C 0.000000000 0.000000000 7.000000000 0 0 0<br>
C 1.598936919 0.000000000 7.000000000 0 0 0<br>
<br>
My input is as follows:<br>
<br>
&control<br>
calculation='vc-relax'<br>
restart_mode='from_scratch',<br>
prefix='graphene',<br>
pseudo_dir = '/home/mverissi/pseudos_espresso',<br>
outdir='./'<br>
/<br>
&system<br>
ibrav=0,<br>
celldm(1)=4.<a href="tel:073139044" value="+39073139044" target="_blank">073139044</a>,<br>
nat=2,<br>
ntyp=1,<br>
nspin = 1,<br>
ecutwfc = 28.0,<br>
ecutrho = 252.0,<br>
occupations='smearing',<br>
smearing='methfessel-paxton',<br>
degauss=0.001,<br>
nbnd=10,<br>
/<br>
&electrons<br>
conv_thr = 1.0e-9,<br>
mixing_beta = 0.7<br>
/<br>
&ions<br>
ion_dynamics='bfgs'<br>
/<br>
&cell<br>
cell_dynamics = 'bfgs',<br>
cell_dofree = '2Dxy',<br>
/<br>
ATOMIC_SPECIES<br>
C 12.0107 C.pbe-rrkjus.UPF<br>
ATOMIC_POSITIONS {angstrom}<br>
C 0.0 0.0 7.0 0 0 0<br>
C 1.42 0.0 7.0 0 0 0<br>
K_POINTS {automatic}<br>
24 24 1 0 0 0<br>
CELL_PARAMETERS {alat}<br>
0.866025404 0.5 0.0<br>
0.866025404 -0.5 0.0<br>
0.000000000 0.0 6.0<br>
<br>
Am I making some silly mistake here? The version of Espresso in use is<br>
5.0.2. Sorry if this has already come up, but I couldn't find anything<br>
similar to my problem.<br>
<br>
Best regards,<br>
<br>
Marcos<br>
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<br>
Message: 5<br>
Date: Thu, 5 Jun 2014 21:55:11 -0300<br>
From: "Arles V. Gil Rebaza" <<a href="mailto:arvifis@gmail.com" target="_blank">arvifis@gmail.com</a>><br>
Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic<br>
positions<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CABEdBFOafSqFHHARNReeyZt4hJnP6Ewet8iWcPM5NUnuAjHEQw@mail.gmail.com" target="_blank">CABEdBFOafSqFHHARNReeyZt4hJnP6Ewet8iWcPM5NUnuAjHEQw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that there<br>
are some mistakes... you are using a square 2D lattice and not a hexagonal<br>
one.<br>
<br>
Best<br>
<br>
PhD. Arles V. Gil Rebaza<br>
Instituto de F?sica La Plata<br>
La Plata - Argentina<br>
<br>
<br>
2014-06-05 21:40 GMT-03:00 Marcos Ver?ssimo Alves <<br>
<a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a>>:<br>
<br>
> Hi all,<br>
><br>
> I am trying to perform a cell optimization for graphene in which I would<br>
> like to fix the atomic positions so as to have arbitrary bond lengths, and<br>
> see what happens to the in-plane cell vectors. Thus I would like to keep<br>
> the atomic positions fixed and let the in-plane cell vectors change.<br>
><br>
> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)<br>
> fixing atomic positions (specified in Angstrom) with "0 0 0" after the<br>
> cartesian coordinates. The problem is, the coordinates do not remain fixed<br>
> during the cell optimization:<br>
><br>
> ATOMIC_POSITIONS (angstrom)<br>
> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> C 1.508583432 0.000000000 7.000000000 0 0 0<br>
> --<br>
> ATOMIC_POSITIONS (angstrom)<br>
> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> C 1.<a href="tel:553137965%20%C2%A0%200" value="+395531379650" target="_blank">553137965 0</a>.000000000 7.000000000 0 0 0<br>
> --<br>
> ATOMIC_POSITIONS (angstrom)<br>
> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> C 1.583982256 0.000000000 7.000000000 0 0 0<br>
> --<br>
> ATOMIC_POSITIONS (angstrom)<br>
> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> C 1.592677072 0.000000000 7.000000000 0 0 0<br>
> --<br>
> ATOMIC_POSITIONS (angstrom)<br>
> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> C 1.597484048 0.000000000 7.000000000 0 0 0<br>
> --<br>
> ATOMIC_POSITIONS (angstrom)<br>
> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> C 1.599092143 0.000000000 7.000000000 0 0 0<br>
> --<br>
> ATOMIC_POSITIONS (angstrom)<br>
> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
> --<br>
> ATOMIC_POSITIONS (angstrom)<br>
> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
><br>
> My input is as follows:<br>
><br>
> &control<br>
> calculation='vc-relax'<br>
> restart_mode='from_scratch',<br>
> prefix='graphene',<br>
> pseudo_dir = '/home/mverissi/pseudos_espresso',<br>
> outdir='./'<br>
> /<br>
> &system<br>
> ibrav=0,<br>
> celldm(1)=4.<a href="tel:073139044" value="+39073139044" target="_blank">073139044</a>,<br>
> nat=2,<br>
> ntyp=1,<br>
> nspin = 1,<br>
> ecutwfc = 28.0,<br>
> ecutrho = 252.0,<br>
> occupations='smearing',<br>
> smearing='methfessel-paxton',<br>
> degauss=0.001,<br>
> nbnd=10,<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0e-9,<br>
> mixing_beta = 0.7<br>
> /<br>
> &ions<br>
> ion_dynamics='bfgs'<br>
> /<br>
> &cell<br>
> cell_dynamics = 'bfgs',<br>
> cell_dofree = '2Dxy',<br>
> /<br>
> ATOMIC_SPECIES<br>
> C 12.0107 C.pbe-rrkjus.UPF<br>
> ATOMIC_POSITIONS {angstrom}<br>
> C 0.0 0.0 7.0 0 0 0<br>
> C 1.42 0.0 7.0 0 0 0<br>
> K_POINTS {automatic}<br>
> 24 24 1 0 0 0<br>
> CELL_PARAMETERS {alat}<br>
> 0.866025404 0.5 0.0<br>
> 0.866025404 -0.5 0.0<br>
> 0.000000000 0.0 6.0<br>
><br>
> Am I making some silly mistake here? The version of Espresso in use is<br>
> 5.0.2. Sorry if this has already come up, but I couldn't find anything<br>
> similar to my problem.<br>
><br>
> Best regards,<br>
><br>
> Marcos<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
###---------> Arles V. <---------###<br>
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<br>
Message: 6<br>
Date: Thu, 5 Jun 2014 21:15:17 -0400<br>
From: Jin Chang <<a href="mailto:jinhyun.chang@gmail.com" target="_blank">jinhyun.chang@gmail.com</a>><br>
Subject: [Pw_forum] QE v5.1 problem with projwfc.x when using rVV10<br>
functional<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:D8C5F010-0CC2-41B2-A793-B222AF205690@gmail.com" target="_blank">D8C5F010-0CC2-41B2-A793-B222AF205690@gmail.com</a>><br>
Content-Type: text/plain; charset=us-ascii<br>
<br>
Dear QE users,<br>
<br>
I am testing out v5.1 to try rVV10 functional. So far things seem to work fine, except that I have a problem when I run the projwfc.x.<br>
<br>
The projwfc.x does not run and says that the vdW_kernel_table cannot be found, which makes me a bit puzzled because as far as I know rVV10 functional needs only rVV10_kernel_table and there was no problem running pw.x. Am I missing something completely?<br>
<br>
Either way, I have both rVV10_kernel_table and vdW_kernel_table in the folder where I keep the pseudopotential files. I was trying to compare vdW-DF and rVV10 and I had no problem with vdW-DF (ran with v5.0.3).<br>
<br>
Could you please let me know what the problem is (or a mistake I am making)? I included my input and output below.<br>
<br>
I appreciate your help in advance.<br>
<br>
All the best,<br>
<br>
<br>
Jin Chang, University of Toronto, Canada<br>
<br>
<br>
<br>
------------------------------------------------------------------------------------------------<br>
Program PROJWFC v.5.1 starts on 5Jun2014 at 20:54: 2<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 60 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 60<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
Info: using nr1s, nr2s, nr3s values from input<br>
<br>
IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation = RVV10 ( 1 4 13 4 3)<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
<br>
file C.UPF: wavefunction(s) 2S renormalized<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine read_kernel_table (1):<br>
No \"vdW_kernel_table\" file could be found<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
-----------------------------------------------------------------------------------<br>
&PROJWFC<br>
prefix = 'test',<br>
outdir = '/some/folder/',<br>
ngauss = 0,<br>
degauss = 0.01D0,<br>
DeltaE = 0.005,<br>
lsym = .TRUE.,<br>
filpdos = 'some_file_name',<br>
/<br>
-----------------------------------------------------------------------------------<br>
<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Fri, 6 Jun 2014 01:21:<a href="tel:01%20-0300" value="+39010300" target="_blank">01 -0300</a><br>
From: Marcos Ver?ssimo Alves <<a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a>><br>
Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic<br>
positions<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOm7q=<a href="mailto:ARiVM3nS7aDPY-EvoW24DU6q4_DXq859qR-u4hz30QAA@mail.gmail.com" target="_blank">ARiVM3nS7aDPY-EvoW24DU6q4_DXq859qR-u4hz30QAA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Thanks, Arles, but I opened the relaxation on xcrysden and on the first<br>
step the cell was hexagonal.<br>
<br>
Best,<br>
<br>
Marcos<br>
<br>
On Thursday, June 5, 2014, Arles V. Gil Rebaza <<a href="mailto:arvifis@gmail.com" target="_blank">arvifis@gmail.com</a>> wrote:<br>
<br>
> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that there<br>
> are some mistakes... you are using a square 2D lattice and not a hexagonal<br>
> one.<br>
><br>
> Best<br>
><br>
> PhD. Arles V. Gil Rebaza<br>
> Instituto de F?sica La Plata<br>
> La Plata - Argentina<br>
><br>
><br>
> 2014-06-05 21:40 GMT-03:00 Marcos Ver?ssimo Alves <<br>
> <a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a><br>
> <javascript:_e(%7B%7D,'cvml','<a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a>');>>:<br>
><br>
>> Hi all,<br>
>><br>
>> I am trying to perform a cell optimization for graphene in which I would<br>
>> like to fix the atomic positions so as to have arbitrary bond lengths, and<br>
>> see what happens to the in-plane cell vectors. Thus I would like to keep<br>
>> the atomic positions fixed and let the in-plane cell vectors change.<br>
>><br>
>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)<br>
>> fixing atomic positions (specified in Angstrom) with "0 0 0" after the<br>
>> cartesian coordinates. The problem is, the coordinates do not remain fixed<br>
>> during the cell optimization:<br>
>><br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>> C 1.508583432 0.000000000 7.000000000 0 0 0<br>
>> --<br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>> C 1.<a href="tel:553137965%20%C2%A0%200" value="+395531379650" target="_blank">553137965 0</a>.000000000 7.000000000 0 0 0<br>
>> --<br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>> C 1.583982256 0.000000000 7.000000000 0 0 0<br>
>> --<br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>> C 1.592677072 0.000000000 7.000000000 0 0 0<br>
>> --<br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>> C 1.597484048 0.000000000 7.000000000 0 0 0<br>
>> --<br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>> C 1.599092143 0.000000000 7.000000000 0 0 0<br>
>> --<br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
>> --<br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
>><br>
>> My input is as follows:<br>
>><br>
>> &control<br>
>> calculation='vc-relax'<br>
>> restart_mode='from_scratch',<br>
>> prefix='graphene',<br>
>> pseudo_dir = '/home/mverissi/pseudos_espresso',<br>
>> outdir='./'<br>
>> /<br>
>> &system<br>
>> ibrav=0,<br>
>> celldm(1)=4.<a href="tel:073139044" value="+39073139044" target="_blank">073139044</a>,<br>
>> nat=2,<br>
>> ntyp=1,<br>
>> nspin = 1,<br>
>> ecutwfc = 28.0,<br>
>> ecutrho = 252.0,<br>
>> occupations='smearing',<br>
>> smearing='methfessel-paxton',<br>
>> degauss=0.001,<br>
>> nbnd=10,<br>
>> /<br>
>> &electrons<br>
>> conv_thr = 1.0e-9,<br>
>> mixing_beta = 0.7<br>
>> /<br>
>> &ions<br>
>> ion_dynamics='bfgs'<br>
>> /<br>
>> &cell<br>
>> cell_dynamics = 'bfgs',<br>
>> cell_dofree = '2Dxy',<br>
>> /<br>
>> ATOMIC_SPECIES<br>
>> C 12.0107 C.pbe-rrkjus.UPF<br>
>> ATOMIC_POSITIONS {angstrom}<br>
>> C 0.0 0.0 7.0 0 0 0<br>
>> C 1.42 0.0 7.0 0 0 0<br>
>> K_POINTS {automatic}<br>
>> 24 24 1 0 0 0<br>
>> CELL_PARAMETERS {alat}<br>
>> 0.866025404 0.5 0.0<br>
>> 0.866025404 -0.5 0.0<br>
>> 0.000000000 0.0 6.0<br>
>><br>
>> Am I making some silly mistake here? The version of Espresso in use is<br>
>> 5.0.2. Sorry if this has already come up, but I couldn't find anything<br>
>> similar to my problem.<br>
>><br>
>> Best regards,<br>
>><br>
>> Marcos<br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a> <javascript:_e(%7B%7D,'cvml','<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>');><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
><br>
><br>
><br>
> --<br>
> ###---------> Arles V. <---------###<br>
><br>
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------------------------------<br>
<br>
Message: 8<br>
Date: Fri, 6 Jun 2014 11:31:06 +0530<br>
From: Rajdeep Banerjee <<a href="mailto:rajdeep.jzs@gmail.com" target="_blank">rajdeep.jzs@gmail.com</a>><br>
Subject: Re: [Pw_forum] how to judge movement of HOMO and LUMO<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CA+YfB7Q8WMot=<a href="mailto:b6u08LKcQRnWhwmdhuFY52ZqSNgNCdLVWwZBw@mail.gmail.com" target="_blank">b6u08LKcQRnWhwmdhuFY52ZqSNgNCdLVWwZBw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Sclauzero Gabriele, Giuseppe Mattioli and Jos C. Conesa,<br>
thanks a lot for all the beautiful and<br>
valuable tricks and suggestions. I'll take a look and get back if any<br>
problem arises.<br>
<br>
Thanks and regards,<br>
Rajdeep Banerjee<br>
JNCASR, Bangalore,<br>
India<br>
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------------------------------<br>
<br>
Message: 9<br>
Date: Thu, 5 Jun 2014 15:31:43 +0530<br>
From: Anik Shrivastava <<a href="mailto:anikshrivastava05@gmail.com" target="_blank">anikshrivastava05@gmail.com</a>><br>
Subject: [Pw_forum] help<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAH_pNQzq83pZHQogv8dTNmFsJwoLdkF-svfX_4NXfOCpEkQ9bA@mail.gmail.com" target="_blank">CAH_pNQzq83pZHQogv8dTNmFsJwoLdkF-svfX_4NXfOCpEkQ9bA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all<br>
Can anyone tell how can i prepare inputs to simulate heating and quenching<br>
using PW or CP, or if any one have done the same,can please send worked out<br>
please.Any help would be appriciated<br>
<br>
Thanks in advance<br>
<br>
<br>
Anik shrivastava<br>
Senior Research Fellow<br>
Naval Materials Research Lab,DRDO<br>
Mumbai-400085<br>
India<br>
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<br>
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<br>
Message: 10<br>
Date: Fri, 6 Jun 2014 01:31:17 -0500<br>
From: Mehmet Topsakal <<a href="mailto:mtopsaka@umn.edu" target="_blank">mtopsaka@umn.edu</a>><br>
Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with<br>
different orbital angular momentum l<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CA+K2PLEqOw2E+7HfbqTD4Fo9Yf0tGmR4s9xzFV-Mx=<a href="mailto:qsc06myQ@mail.gmail.com" target="_blank">qsc06myQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Simone,<br>
<br>
WIEN2k allows using U&J for d and f simultaneously.<br>
<br>
Bests.<br>
On Jun 4, 2014 5:31 PM, "simone marocchi" <<a href="mailto:simone.roz@gmail.com" target="_blank">simone.roz@gmail.com</a>> wrote:<br>
<br>
> Dear QE users,<br>
> I am studying an organic complex with rare earth<br>
> metals (only collinear case, without spin-orbit coupling at the moment).<br>
> Some articles, as for example:<br>
><br>
> PRB 75, <a href="tel:045114" value="+39045114" target="_blank">045114</a> (2007)<br>
> ACS Nano, 2014, 8 (5), pp 4662?4671<br>
><br>
> indicate that for a correct description of the rare-earth compounds<br>
> could be necessary to apply the Hubbard-U corrections both on the f and<br>
> d electrons of the same atom. If I have understood correctly, now the pw.x<br>
> code can apply<br>
> the Hubbard correction only on the electrons with the maximum l of each<br>
> atomic species (for example, in the rare-earths case the f electrons)<br>
><br>
> In my output is written the line<br>
><br>
> "full LDA+U calculation, Hubbard_lmax = 3"<br>
><br>
> I would like to know if it is possible to modify the code in order to<br>
> enable the Hubbard corrections separately, both on the d and f electrons<br>
> (with different values of U and J, overall 4 parameters).<br>
><br>
> Approximately, how much effort would require such change ?<br>
><br>
><br>
> Thanks for any help,<br>
> Regards<br>
><br>
> --<br>
> Simone Marocchi<br>
><br>
> S3 Center, Istituto Nanoscienze, CNR<br>
> via Campi 213/A, 41125, Modena, Italy<br>
> Tel: <a href="tel:%2B39%200592055585" value="+390592055585" target="_blank">+39 0592055585</a>; Skype: jacobi84<br>
> URL: <a href="http://www.nano.cnr.it" target="_blank">http://www.nano.cnr.it</a><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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------------------------------<br>
<br>
Message: 11<br>
Date: Fri, 06 Jun 2014 08:35:26 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using<br>
rVV10 functional<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:5391612E.6050508@impmc.upmc.fr" target="_blank">5391612E.6050508@impmc.upmc.fr</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
<br>
On 06/06/2014 03:15 AM, Jin Chang wrote:<br>
> Dear QE users,<br>
><br>
> I am testing out v5.1 to try rVV10 functional. So far things seem to work fine, except that I have a problem when I run the projwfc.x.<br>
><br>
> The projwfc.x does not run and says that the vdW_kernel_table cannot be found, which makes me a bit puzzled because as far as I know rVV10 functional needs only rVV10_kernel_table and there was no problem running pw.x. Am I missing something completely?<br>
><br>
<br>
I can't check now, but normally post-processing codes look for<br>
pseudopotentials in the outdir, not in pseudodir. Can you make a copy of<br>
the table in $outdir/$prefix.save (there should already be copies of the<br>
pseudos there) and retrry?<br>
<br>
kind regards<br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
+33 (0)1 44 275 084 / skype: paulatz<br>
<a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 12<br>
Date: Fri, 6 Jun 2014 09:14:48 +0200<br>
From: "DELLACA' Valentina (CRF)" <<a href="mailto:valentina.dellaca@crf.it" target="_blank">valentina.dellaca@crf.it</a>><br>
Subject: [Pw_forum] R: Fermi energy<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>>, Giuseppe Mattioli<br>
<<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
Cc: "SGROI Mauro Francesco \(CRF\)" <<a href="mailto:mauro.sgroi@crf.it" target="_blank">mauro.sgroi@crf.it</a>><br>
Message-ID:<br>
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Dear Giuseppe,<br>
I've read the papers you suggested, and indeed they helped a lot. Now I have a further question regarding the Delta V: since we are working with high defect concentrations, the cell parameters change going from the non defective bulk to the defective cells. With VESTA I can plot the potential in a 2D plane obtained by slicing the cell. How can I evaluate the potential at the same point in the defective and non defective cell, considering that the cell parameters are different? Is there a trick I can use?<br>
Thank you very much for your help,<br>
Valentina<br>
<br>
Valentina Dellac?<br>
Group Materials Labs<br>
PA&CT ? Materials CAE Development & Virtual Analysis<br>
<br>
?<br>
Centro Ricerche Fiat S.C.p.A.<br>
Sede legale e amministrativa: Strada Torino, 50<br>
10043 Orbassano (TO), Italia<br>
Tel? <a href="tel:%2B39%20011%209083138" value="+390119083138" target="_blank">+39 011 9083138</a><br>
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-----Messaggio originale-----<br>
Da: <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] Per conto di Giuseppe Mattioli<br>
Inviato: mercoled? 28 maggio 2014 12:07<br>
A: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Oggetto: Re: [Pw_forum] Fermi energy<br>
<br>
<br>
Dear Valentina<br>
<br>
> Is it already the Fermi Energy defined in the article by Zunger?<br>
<br>
Definitely not! You should individuate the valence band maximum and use the corresponding eigenvalue in the formula as a constant. The Fermi level is the variable (you calculate the formation energy at a given Fermi level, and, possibly, the transition level between two different charge states of the same defect). The rationale is that the position of transition levels should be independent on the Fermi level. I may suggest (but do not tell prof. Zunger, please...) that Van de Walle's paper is somewhat clearer:<br>
<br>
Van de Walle, C. G.; Neugebauer, J.; J. Appl. Phys. 2004, 95, 3851.<br>
<br>
A very recent review by Pacchioni and Di Valentin, which improves in some details the calculation of transition levels, can be found here:<br>
<br>
<a href="http://pubs.acs.org/doi/pdf/10.1021/ar4002944" target="_blank">http://pubs.acs.org/doi/pdf/10.1021/ar4002944</a><br>
<br>
There is also another detail, often hidden into the papers. When you perform the calculations in a plane-wave/pseudopotential PBC framework, if you change the total charge, you also insert a background charge that shift the potential (defined up to a constant<br>
value) and, in turn, the eigenvalues. You should insert some DeltaV value in the formation energy formula to recover the shift. If the supercell is large, and the dielectric constant of the host matrix is high (let us say a >100-atom cell of TiO2, for instance), then DeltaV is negligibly small. Otherwise you can find something around some tenths of eV. However, Pacchioni and Di Valentin have tested a workaround for the estimate of DeltaV (see the review).<br>
<br>
> occupations='smearing' with degauss =1d-20<br>
<br>
I hope that it is degauss =1d-2<br>
<br>
HTH<br>
<br>
Giuseppe<br>
<br>
Giuseppe Mattioli<br>
ISM-CNR<br>
Italy<br>
<br>
Quoting "DELLACA' Valentina (CRF)" <<a href="mailto:valentina.dellaca@crf.it" target="_blank">valentina.dellaca@crf.it</a>>:<br>
<br>
> Hi,<br>
> We are computing the formation energies of charged defects in<br>
> supercells. We are referring to Lany and Zunger, Phys. Rev. B 78,<br>
> 235104 (2008) Eq. (1).<br>
> The Fermi energy used here is defined as Ev (valence band maximun)<br>
> + delta E Fermi ; i.e. is defined with respect the valence band<br>
> maximum.<br>
> The system we are working with is an insulator, and we are using<br>
> occupations='smearing' with degauss =1d-20 in order to have the Fermi<br>
> Energy written in the log file.( Please, tell me if we are doing<br>
> something wrong here!) The question is: the Fermi Energy that I read<br>
> in the log file, is defined respect to what? Is it already the Fermi<br>
> Energy defined in the article by Zunger?<br>
> Thanks,<br>
> Regards<br>
> Valentina<br>
><br>
><br>
> Valentina Dellac?<br>
> Group Materials Labs<br>
> PA&CT - Materials CAE Development & Virtual Analysis<br>
><br>
><br>
> Centro Ricerche Fiat S.C.p.A.<br>
> Sede legale e amministrativa: Strada Torino, 50<br>
> 10043 Orbassano (TO), Italia<br>
> Tel +39 011 9083138<br>
> Fax +39 011 9083666<br>
><br>
> <a href="http://www.crf.it" target="_blank">www.crf.it</a><<a href="http://www.crf.it" target="_blank">http://www.crf.it</a>><br>
<br>
<br>
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<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
v. Salaria Km 29,300 - C.P. 10<br>
I 00015 - Monterotondo Stazione (RM)<br>
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E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
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<br>
Message: 13<br>
Date: Fri, 6 Jun 2014 09:48:44 +0200<br>
From: Suza W <<a href="mailto:suza.rri@gmail.com" target="_blank">suza.rri@gmail.com</a>><br>
Subject: Re: [Pw_forum] Fwd: Full LDA+U calculation on orbitals with<br>
different orbital angular momentum l<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CALN9FpSKEHPrcxQCd48tgOmTZkH+mNb=<a href="mailto:DotHo-1bdpNJoapAvg@mail.gmail.com" target="_blank">DotHo-1bdpNJoapAvg@mail.gmail.com</a>><br>
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<br>
Dear All,<br>
<br>
Yes, WEIN2k allows using U&J for d and f simultaneously.<br>
It would, however, be nice to cross-check the results with Quantum<br>
Espresso.<br>
<br>
The articles in literature with other codes are very confusing.<br>
<br>
For example, see PHYSICAL REVIEW B 77, 205202 2008,<br>
which says (at page 3) :<br>
<br>
"By adding Us=43.54 eV, the gap is adjusted to 3.3 eV, close to the<br>
experimental value of 3.4 eV."<br>
<br>
I do not understand the underlying philosophy to use such a big U.<br>
Such a crazy value may provide a good band gap but<br>
sometime leads to a crazy phonon frequency<br>
or a crazy magnetic moment value.<br>
Unfortunately, the literature is crowded with such desperate uses of<br>
fitting parameters which confuse a new student too much. Furthermore,<br>
publishing quick and sloppy articles<br>
can do more harm than good to good science.<br>
Probably, only an expert can clean the literature by writing an unambiguous<br>
review paper on such desperate attempts.<br>
<br>
<br>
Has anyone calculated U for ZnO solid self-consistently ?<br>
It is not so straightforward - it often provides a very big unphysical U,<br>
sometime even a negative value. I hope to see more tutorials or articles<br>
(transparent) on DFT+U approach on the QE website, in the forthcoming<br>
future.<br>
<br>
Best,<br>
Suza<br>
<br>
On Fri, Jun 6, 2014 at 8:31 AM, Mehmet Topsakal <<a href="mailto:mtopsaka@umn.edu" target="_blank">mtopsaka@umn.edu</a>> wrote:<br>
<br>
> Dear Simone,<br>
><br>
> WIEN2k allows using U&J for d and f simultaneously.<br>
><br>
> Bests.<br>
><br>
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Message: 14<br>
Date: Fri, 6 Jun 2014 06:24:16 +0300<br>
From: "N. Plugaru" <<a href="mailto:plug@infim.ro" target="_blank">plug@infim.ro</a>><br>
Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic<br>
positions<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:3979e6ae7d741ee04b95040d14fbab63.squirrel@217.156.104.100" target="_blank">3979e6ae7d741ee04b95040d14fbab63.squirrel@217.156.104.100</a>><br>
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<br>
Dear Marcos<br>
<br>
I remember a similar issue posted on this forum maybe a few months ago,<br>
and the answer was that the code makes a difference between fixing the<br>
atomic positions with reference to the Cartesian system but still they are<br>
free to change in the crystal axes system.<br>
<br>
HTH,<br>
Nucu<br>
<br>
On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote:<br>
> Thanks, Arles, but I opened the relaxation on xcrysden and on the first<br>
> step the cell was hexagonal.<br>
><br>
> Best,<br>
><br>
> Marcos<br>
><br>
> On Thursday, June 5, 2014, Arles V. Gil Rebaza <<a href="mailto:arvifis@gmail.com" target="_blank">arvifis@gmail.com</a>> wrote:<br>
><br>
>> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that<br>
>> there<br>
>> are some mistakes... you are using a square 2D lattice and not a<br>
>> hexagonal<br>
>> one.<br>
>><br>
>> Best<br>
>><br>
>> PhD. Arles V. Gil Rebaza<br>
>> Instituto de F??sica La Plata<br>
>> La Plata - Argentina<br>
>><br>
>><br>
>> 2014-06-05 21:40 GMT-03:00 Marcos Ver??ssimo Alves <<br>
>> <a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a><br>
>> <javascript:_e(%7B%7D,'cvml','<a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a>');>>:<br>
>><br>
>>> Hi all,<br>
>>><br>
>>> I am trying to perform a cell optimization for graphene in which I<br>
>>> would<br>
>>> like to fix the atomic positions so as to have arbitrary bond lengths,<br>
>>> and<br>
>>> see what happens to the in-plane cell vectors. Thus I would like to<br>
>>> keep<br>
>>> the atomic positions fixed and let the in-plane cell vectors change.<br>
>>><br>
>>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)<br>
>>> fixing atomic positions (specified in Angstrom) with "0 0 0" after the<br>
>>> cartesian coordinates. The problem is, the coordinates do not remain<br>
>>> fixed<br>
>>> during the cell optimization:<br>
>>><br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.508583432 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.553137965 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.583982256 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.592677072 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.597484048 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.599092143 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
>>><br>
>>> My input is as follows:<br>
>>><br>
>>> &control<br>
>>> calculation='vc-relax'<br>
>>> restart_mode='from_scratch',<br>
>>> prefix='graphene',<br>
>>> pseudo_dir = '/home/mverissi/pseudos_espresso',<br>
>>> outdir='./'<br>
>>> /<br>
>>> &system<br>
>>> ibrav=0,<br>
>>> celldm(1)=4.073139044,<br>
>>> nat=2,<br>
>>> ntyp=1,<br>
>>> nspin = 1,<br>
>>> ecutwfc = 28.0,<br>
>>> ecutrho = 252.0,<br>
>>> occupations='smearing',<br>
>>> smearing='methfessel-paxton',<br>
>>> degauss=0.001,<br>
>>> nbnd=10,<br>
>>> /<br>
>>> &electrons<br>
>>> conv_thr = 1.0e-9,<br>
>>> mixing_beta = 0.7<br>
>>> /<br>
>>> &ions<br>
>>> ion_dynamics='bfgs'<br>
>>> /<br>
>>> &cell<br>
>>> cell_dynamics = 'bfgs',<br>
>>> cell_dofree = '2Dxy',<br>
>>> /<br>
>>> ATOMIC_SPECIES<br>
>>> C 12.0107 C.pbe-rrkjus.UPF<br>
>>> ATOMIC_POSITIONS {angstrom}<br>
>>> C 0.0 0.0 7.0 0 0 0<br>
>>> C 1.42 0.0 7.0 0 0 0<br>
>>> K_POINTS {automatic}<br>
>>> 24 24 1 0 0 0<br>
>>> CELL_PARAMETERS {alat}<br>
>>> 0.866025404 0.5 0.0<br>
>>> 0.866025404 -0.5 0.0<br>
>>> 0.000000000 0.0 6.0<br>
>>><br>
>>> Am I making some silly mistake here? The version of Espresso in use is<br>
>>> 5.0.2. Sorry if this has already come up, but I couldn't find anything<br>
>>> similar to my problem.<br>
>>><br>
>>> Best regards,<br>
>>><br>
>>> Marcos<br>
>>><br>
>>> _______________________________________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a> <javascript:_e(%7B%7D,'cvml','<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>');><br>
>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>>><br>
>><br>
>><br>
>><br>
>> --<br>
>> ###---------> Arles V. <---------###<br>
>><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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*********************************************************<br>
N. Plugaru<br>
National Institute of Materials Physics<br>
Atomistilor Str. 105 bis,<br>
077125 Bucharest-Magurele, Ilfov, Romania.<br>
<br>
Phone: 0040 21 2418 221 (office)<br>
Fax: 0040 21 3690 177<br>
e-mail: <a href="mailto:plug@infim.ro" target="_blank">plug@infim.ro</a><br>
<a href="http://www.infim.ro/" target="_blank">http://www.infim.ro/</a> skype: nplugaru<br>
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<br>
<br>
------------------------------<br>
<br>
Message: 15<br>
Date: Fri, 6 Jun 2014 07:07:10 +0300<br>
From: "N. Plugaru" <<a href="mailto:plug@infim.ro" target="_blank">plug@infim.ro</a>><br>
Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic<br>
positions<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:e4a810fb454d538473335576fc81b0b0.squirrel@217.156.104.100" target="_blank">e4a810fb454d538473335576fc81b0b0.squirrel@217.156.104.100</a>><br>
Content-Type: text/plain;charset=iso-8859-1<br>
<br>
Dear Marcos<br>
<br>
Please, see this link, it is explanatory for vc-relax :<br>
<br>
<a href="http://qe-forge.org/pipermail/pw_forum/2014-March/103393.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2014-March/103393.html</a><br>
<br>
Best regards,<br>
Nucu<br>
<br>
On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote:<br>
> Thanks, Arles, but I opened the relaxation on xcrysden and on the first<br>
> step the cell was hexagonal.<br>
><br>
> Best,<br>
><br>
> Marcos<br>
><br>
> On Thursday, June 5, 2014, Arles V. Gil Rebaza <<a href="mailto:arvifis@gmail.com" target="_blank">arvifis@gmail.com</a>> wrote:<br>
><br>
>> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that<br>
>> there<br>
>> are some mistakes... you are using a square 2D lattice and not a<br>
>> hexagonal<br>
>> one.<br>
>><br>
>> Best<br>
>><br>
>> PhD. Arles V. Gil Rebaza<br>
>> Instituto de F??sica La Plata<br>
>> La Plata - Argentina<br>
>><br>
>><br>
>> 2014-06-05 21:40 GMT-03:00 Marcos Ver??ssimo Alves <<br>
>> <a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a><br>
>> <javascript:_e(%7B%7D,'cvml','<a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a>');>>:<br>
>><br>
>>> Hi all,<br>
>>><br>
>>> I am trying to perform a cell optimization for graphene in which I<br>
>>> would<br>
>>> like to fix the atomic positions so as to have arbitrary bond lengths,<br>
>>> and<br>
>>> see what happens to the in-plane cell vectors. Thus I would like to<br>
>>> keep<br>
>>> the atomic positions fixed and let the in-plane cell vectors change.<br>
>>><br>
>>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)<br>
>>> fixing atomic positions (specified in Angstrom) with "0 0 0" after the<br>
>>> cartesian coordinates. The problem is, the coordinates do not remain<br>
>>> fixed<br>
>>> during the cell optimization:<br>
>>><br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.508583432 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.553137965 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.583982256 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.592677072 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.597484048 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.599092143 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
>>> --<br>
>>> ATOMIC_POSITIONS (angstrom)<br>
>>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
>>> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
>>><br>
>>> My input is as follows:<br>
>>><br>
>>> &control<br>
>>> calculation='vc-relax'<br>
>>> restart_mode='from_scratch',<br>
>>> prefix='graphene',<br>
>>> pseudo_dir = '/home/mverissi/pseudos_espresso',<br>
>>> outdir='./'<br>
>>> /<br>
>>> &system<br>
>>> ibrav=0,<br>
>>> celldm(1)=4.073139044,<br>
>>> nat=2,<br>
>>> ntyp=1,<br>
>>> nspin = 1,<br>
>>> ecutwfc = 28.0,<br>
>>> ecutrho = 252.0,<br>
>>> occupations='smearing',<br>
>>> smearing='methfessel-paxton',<br>
>>> degauss=0.001,<br>
>>> nbnd=10,<br>
>>> /<br>
>>> &electrons<br>
>>> conv_thr = 1.0e-9,<br>
>>> mixing_beta = 0.7<br>
>>> /<br>
>>> &ions<br>
>>> ion_dynamics='bfgs'<br>
>>> /<br>
>>> &cell<br>
>>> cell_dynamics = 'bfgs',<br>
>>> cell_dofree = '2Dxy',<br>
>>> /<br>
>>> ATOMIC_SPECIES<br>
>>> C 12.0107 C.pbe-rrkjus.UPF<br>
>>> ATOMIC_POSITIONS {angstrom}<br>
>>> C 0.0 0.0 7.0 0 0 0<br>
>>> C 1.42 0.0 7.0 0 0 0<br>
>>> K_POINTS {automatic}<br>
>>> 24 24 1 0 0 0<br>
>>> CELL_PARAMETERS {alat}<br>
>>> 0.866025404 0.5 0.0<br>
>>> 0.866025404 -0.5 0.0<br>
>>> 0.000000000 0.0 6.0<br>
>>><br>
>>> Am I making some silly mistake here? The version of Espresso in use is<br>
>>> 5.0.2. Sorry if this has already come up, but I couldn't find anything<br>
>>> similar to my problem.<br>
>>><br>
>>> Best regards,<br>
>>><br>
>>> Marcos<br>
>>><br>
>>> _______________________________________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a> <javascript:_e(%7B%7D,'cvml','<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>');><br>
>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>>><br>
>><br>
>><br>
>><br>
>> --<br>
>> ###---------> Arles V. <---------###<br>
>><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 16<br>
Date: Fri, 6 Jun 2014 11:34:22 +0200<br>
From: Tommaso Francese <<a href="mailto:neutrinofrancese@gmail.com" target="_blank">neutrinofrancese@gmail.com</a>><br>
Subject: [Pw_forum] xcrysden<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:EA94344C-65A2-4846-A659-91BEDE5942E3@gmail.com" target="_blank">EA94344C-65A2-4846-A659-91BEDE5942E3@gmail.com</a>><br>
Content-Type: text/plain; charset=windows-1252<br>
<br>
Dear all,<br>
i built a monoclinic structure with ibrav = -12, but Xcrysden is not able to show me the structure, and so, i don?t know if it might be correct or not. Do you know how to overcome the problem?<br>
Thanks in advance.<br>
Tommaso Francese,<br>
Universit? C? Foscari of Venice<br>
<br>
<br>
------------------------------<br>
<br>
Message: 17<br>
Date: Fri, 06 Jun 2014 11:59:55 +0200<br>
From: Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si" target="_blank">tone.kokalj@ijs.si</a>><br>
Subject: Re: [Pw_forum] xcrysden<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:1402048795.10444.3.camel@catalyst.ijs.si" target="_blank">1402048795.10444.3.camel@catalyst.ijs.si</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Fri, 2014-06-06 at 11:34 +0200, Tommaso Francese wrote:<br>
> Dear all,<br>
> i built a monoclinic structure with ibrav = -12, but Xcrysden is not able to show me the structure, and so, i don?t know if it might be correct or not. Do you know how to overcome the problem?<br>
<br>
Recompile the new files for pwi2xsf filter that I posted this Monday to<br>
the pw_forum and it will work; for instructions see:<br>
<a href="http://qe-forge.org/pipermail/pw_forum/2014-June/104369.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2014-June/104369.html</a><br>
<br>
Regards,<br>
--<br>
Anton Kokalj<br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia<br>
(tel: +386-1-477-3523 // fax:+386-1-477-3822)<br>
<br>
Please, if possible, avoid sending me Word or PowerPoint attachments.<br>
See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
<br>
<br>
<br>
------------------------------<br>
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End of Pw_forum Digest, Vol 83, Issue 6<br>
***************************************<br>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr"><font color="#888888">Simone Marocchi</font><br style="color:rgb(136,136,136)"><br style="color:rgb(136,136,136)"><span style="color:rgb(136,136,136)">S3 Center, Istituto Nanoscienze, CNR</span><br style="color:rgb(136,136,136)">
<span style="color:rgb(136,136,136)">via Campi 213/A, 41125, Modena, Italy</span><br style="color:rgb(136,136,136)"><span style="color:rgb(136,136,136)">Tel: </span><a value="+390592055300" style="color:rgb(17,85,204)">+39 </a><u>0592055585</u><span style="color:rgb(136,136,136)">; Skype: jacobi84</span><br style="color:rgb(136,136,136)">
<span style="color:rgb(136,136,136)">URL: </span><a href="http://www.nano.cnr.it/" style="color:rgb(17,85,204)" target="_blank">http://www.nano.cnr.it</a><br style="color:rgb(136,136,136)"></div>
</div></div></div>