<div dir="ltr"><div><div><div><div><div><div>Hi Joshua,<br><br></div>I've not worked before with PAW calculations, so the hint should be useful unless the PAW calculation has some specificity that I'm not aware of. <br><br></div>If your system is periodic and consists of a small supercell you should use many K points to converge the calculation. The K_POINTS (gamma) parameter is used for isolated, non-periodic systems, like a molecule in vacuum. <br><br></div>So maybe you should test this convergence against an increasing number of K-points, possibly up to 20x20x20 or similar, until convergence in total energy is achieved. This convergence is as important in standard, periodic crystal calculations, as is the cutoff convergence. <br><br></div>Regards,<br><br></div>Giovani M. Faccin<br></div>UFGD / Brazil<br><div><div><div><div><div><div><div><br><br><div><div><div class="gmail_extra"><br><br><div class="gmail_quote">2015-03-28 7:00 GMT-04:00 <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:1px solid rgb(204,204,204);padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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<br>Today's Topics:<br>
<br>
1. Fwd: Gaussian/Lorentzian broadening (Amin Torabi)<br>
2. Trouble with the Fe PBE PAW functional. (Joshua Davis)<br>
3. Re: problem with fatbands (Mohammad Sandoghchi)<br>
4. Re: Gaussian/Lorentzian broadening (Claudio A. Perottoni)<br>
5. Re: Trouble with the Fe PBE PAW functional. (Ari P Seitsonen)<br>
<br><br>---------- Mensagem encaminhada ----------<br>From: Amin Torabi <<a href="mailto:mtorabi@uwo.ca">mtorabi@uwo.ca</a>><br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Cc: <br>Date: Fri, 27 Mar 2015 16:14:05 -0400<br>Subject: [Pw_forum] Fwd: Gaussian/Lorentzian broadening<br><div dir="ltr">QE gurus! any idea? <br><div class="gmail_quote"><br><br><div dir="ltr">I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to dress them up using Gaussian/Lorentzian broadening.<div><div><br></div><div><span><font color="#888888"><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div><span style="color:rgb(32,32,32);font-family:"Droid Sans",arial,sans-serif;font-size:13px">**********************************</span></div>Amin Torabi<br>Ph.D. Candidate<br>Department of Chemistry<br>University of Western Ontario<span style="font-family:"Droid Sans",arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(32,32,32)"><br>**********************************</span></div></div></font></span></div></div></div></div>
</div>
<br><br>---------- Mensagem encaminhada ----------<br>From: Joshua Davis <<a href="mailto:davis101@chemistry.msu.edu">davis101@chemistry.msu.edu</a>><br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Cc: <br>Date: Fri, 27 Mar 2015 16:35:17 -0400<br>Subject: [Pw_forum] Trouble with the Fe PBE PAW functional.<br><div dir="ltr">Dear QE users<div><br></div><div><b>Summary:</b> I am attempting a wave-function energy convergence on my Iron containing compound, but I am have confusing errors that include lack of electronic convergence, and the statement "g-vectors missing." The suggested density cut-off is really high for Iron. I think this may have some thing to do with the errors.<br></div><div><br></div><div><b>General:</b></div><div>I am using QE 5.1 on Ubuntu 12.04 LTS The pseudopotentials I am using are:<div><br></div><div><div>Li.pbe-s-kjpaw_psl.0.2.1.UPF</div><div>Fe.pbe-spn-kjpaw_psl.0.2.1.UPF</div><div>O.pbe-n-kjpaw_psl.0.1.UPF</div><div><br></div><div>The general script I use to make my input files and run them is:</div><div><br></div><div><br></div></div><blockquote style="margin:0px 0px 0px 40px;border:medium none;padding:0px"><div><div><div>#!/bin/bash</div></div></div><div><div><div>##################################################</div></div></div><div><div><div># This is a e-cut convergence for a wave function</div></div></div><div><div><div># of a cell of LiFeO2. $ECUT is in Ry.</div></div></div><div><div><div>##################################################</div></div></div><div><div><div><br></div></div></div><div><div><div>for ECUT in 50 70 80 90 100 110 120 130 140 150 160</div></div></div><div><div><div>do</div></div></div><div><div><div>rm -rf ./scratch/*</div></div></div><div><div><div>cat > LiFeO2_ec$ECUT.in << EOF</div></div></div><div><div><div> &CONTROL</div></div></div><div><div><div> title = 'LiFeO2ECUTtest',</div></div></div><div><div><div> calculation = 'vc-relax',</div></div></div><div><div><div> pseudo_dir = '../pot',</div></div></div><div><div><div> outdir = './scratch',</div></div></div><div><div><div> prefix = 'lifeo2ecut',</div></div></div><div><div><div> etot_conv_thr = 1.0D-5,</div></div></div><div><div><div> forc_conv_thr = 1.0D-4</div></div></div><div><div><div> /</div></div></div><div><div><div><br></div></div></div><div><div><div> &SYSTEM</div></div></div><div><div><div> ibrav = 8,</div></div></div><div><div><div> a = 5.51600,</div></div></div><div><div><div> b = 6.41390,</div></div></div><div><div><div> c = 5.07890,</div></div></div><div><div><div> nat = 16,</div></div></div><div><div><div> ntyp = 3,</div></div></div><div><div><div> starting_magnetization(1) = 0,</div></div></div><div><div><div> starting_magnetization(2) = 6,</div></div></div><div><div><div> starting_magnetization(3) = 0,</div></div></div><div><div><div> ecutwfc = $ECUT,</div></div></div><div><div><div> nspin = 2,</div></div></div><div><div><div> occupations = 'smearing',</div></div></div><div><div><div> smearing = 'gaussian',</div></div></div><div><div><div> degauss = 2.0D-2</div></div></div><div><div><div> /</div></div></div><div><div><div><br></div></div></div><div><div><div> &ELECTRONS</div></div></div><div><div><div> mixing_beta = 0.7,</div></div></div><div><div><div> electron_maxstep = 200,</div></div></div><div><div><div> conv_thr = 1.D-8</div></div></div><div><div><div> /</div></div></div><div><div><div> &IONS</div></div></div><div><div><div> ion_dynamics = 'bfgs'</div></div></div><div><div><div> /</div></div></div><div><div><div><br></div></div></div><div><div><div> &CELL</div></div></div><div><div><div> cell_dynamics = 'bfgs',</div></div></div><div><div><div> cell_dofree = 'xyz'</div></div></div><div><div><div> /</div></div></div><div><div><div><br></div></div></div><div><div><div>ATOMIC_SPECIES</div></div></div><div><div><div> Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF</div></div></div><div><div><div> Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF</div></div></div><div><div><div> O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF</div></div></div><div><div><br></div><div>ATOMIC_POSITIONS (crystal)</div><div>...</div><div>...</div><div>..</div><div><br></div><div><br></div><div>K_POINTS (gamma)</div><div><br></div><div>EOF</div><div><br></div><div>echo $ECUT running...</div><div><br></div><div>mpirun -np 4 pw.x -nt 4 -nd 4 <LiFeO2_ec$ECUT.in> LiFeO2_ec$ECUT.out</div><div><br></div><div>echo $ECUT finished</div></div></blockquote> <div>I am essentially just running my LiFeO2 variable cell relaxtion at 50, 70, 80, 90, 100, 110, 120, 130, 140, 150, and 160 Ry.<br><div><br></div><div>My problems are arising from some of the individual calculations not completing properly.<br></div><div><br></div><div>Wave-function cut-offs of 50 Ry and 70 Ry do not converge electronically (the calculation reaches the max electron step w/o converging) which makes sense because they are small basis sets comparatively.</div><div>The calculation for a cut-off 80 Ry does converge. However, for a cut-off 90, the relaxtion converges, but for the final single point calculation done at the end with the new cell parameters, the calculation stops with the error:</div><div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine ggen (2):</div><div> g-vectors missing !</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div><br></div><div>the cut-offs of 100, 110, 120, and 130 all work fine, but the the calculation with a wave function cut-off of 140 Ry again gives me the same "g-vectors missing" error. Then for a cut-off of 150 Ry, the calculation will again not converge electronically, but the calculation will converge with a wave-function cut-off of 160 Ry. </div><div><br></div><div><br></div><div>The suggested wave-function and density cut-off for Lithium are 78 and 355 Ry respectively, and for Oxygen it is 47 and 187 Ry. While for Iron it is 64 and 782 Ry(???)<br></div><div>So it makes sense as why a wave-function cut-off of 50 and 70 Ry would not converge, but I am not entirely sure why there are problems at 90, 140, and 150 Ry. I have not changed the default density cut-off yet, so the density cut-off for eat calculation is just 4x the wave-function cut-off at this point.</div><div><br></div><div>I haven't done much with the density cut-off, but I think that might be where some of the issues are coming from. The suggested cut-offs for Lithium and Oxygen seem normal, but the density cut-off for Iron seems really really high. It is about 13x higher than the wave function cut-off. Is it supposed to be this high, or is it a typo. I have tried doing a calculation with this high of a density cut-off, and It either takes too long or gives me a "too many g-vectors" error. There just seems like there is something off about the Iron PAW potential that I am not getting.</div><div><br></div><div>Any help would be appreciated.</div><div><br></div><div>I have atompaw compiled so I'm not gonna shy away from making a new potential, but I am not well versed in making psuedopotentials and I will probably be more inclined to make one from the data sets already on the atompaw website. </div><div><br></div><div><b>Summary Again:</b> I am attempting a wave-function energy convergence on my Iron containing compound, but I am have confusing errors that include lack of electronic convergence, and the statement "g-vectors missing." The suggested density cut-off is really high for Iron. I think this may have some thing to do with the errors.</div><div><br></div><div>Again any help would be much appreciated</div><div><div><div><br></div><div><div><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><font face="arial, helvetica, sans-serif">----------------------------------------------------------------------------------------------------------------</font></div><div dir="ltr"><font face="arial, helvetica, sans-serif">Joshua D. Davis</font></div><div dir="ltr"><font face="arial, helvetica, sans-serif"><br>Graduate Assistant</font></div><div dir="ltr"><div><span style="background-color:transparent"><font face="arial, helvetica, sans-serif">Department of Chemistry</font></span></div><div><span style="background-color:transparent"><font face="arial, helvetica, sans-serif">Michigan State University</font></span></div><div><span style="background-color:transparent"><p style="margin:0in 0in 0pt"><font face="arial, helvetica, sans-serif"><span lang="EN-US">578 S. Shaw Lane</span><u></u><u></u><span lang="EN-US">, room 432<u></u></span></font></p></span></div><div><font face="arial, helvetica, sans-serif"><span style="background-color:transparent">East Lansing, MI 48824</span><br></font></div><div><span style="background-color:transparent"><font face="arial, helvetica, sans-serif">-----------------------------------------------------------------------------------------------------------------</font></span></div></div></div></div></div></div>
</div></div></div></div></div></div>
<br><br>---------- Mensagem encaminhada ----------<br>From: Mohammad Sandoghchi <<a href="mailto:mohammadsandoghchi@gmail.com">mohammadsandoghchi@gmail.com</a>><br>To: <a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>, <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Cc: <br>Date: Sat, 28 Mar 2015 01:22:37 +0430<br>Subject: Re: [Pw_forum] problem with fatbands<br><div dir="ltr"><div>Dear Stephan</div><div><br></div><div><p>It seems <span>"</span><span>lsym</span>=.TRUE.<span>"</span> and "lsym = .FALSE."options must be used in the input file of bands.x and projwfc.x for this purpose, respectively (see the example05). I hope it can help you.</p></div><div><br></div><div>Best regards</div><div>Mohammad Sandoghchi<br>-- <br></div><div><div dir="ltr"><div>PhD student<br>
Department of Physics<br>
Sharif University of Technology<br>
Tehran, Islamic Republic of Iran<br></div>email:mohammadsandoghchi at gmail dot com<br></div></div>
</div>
<br><br>---------- Mensagem encaminhada ----------<br>From: "Claudio A. Perottoni" <<a href="mailto:caperott@gmail.com">caperott@gmail.com</a>><br>To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Cc: <br>Date: Fri, 27 Mar 2015 18:56:15 -0300<br>Subject: Re: [Pw_forum] Gaussian/Lorentzian broadening<br>
<div bgcolor="#FFFFFF" text="#000000">
<font face="Georgia">Amin,<br>
<br>
You may try tabprn95.exe
(<a href="http://hanicka.uochb.cas.cz/~bour/programs/list.html" target="_blank">hanicka.uochb.cas.cz/~bour/programs/list.html</a>)</font>. The
program ask for an input file which is simply a list of mode number,
frequency and relative intensities (three column ascii file). It
should run on a linux machine using wine.<br>
<br>
Good luck!<br>
<br>
Claudio<br>
<br>
<div>On 23-Mar-15 18:19, Amin Torabi wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">I'v used ph.x to calculate some Raman/IR spectra,
and now I'd like to dress them up using Gaussian/Lorentzian
broadening?
<div>
<div><br>
</div>
<div>Any suggestion?<br clear="all">
<div><br>
</div>
-- <br>
<div>
<div dir="ltr">
<div><span>**********************************</span></div>
Amin Torabi<br>
Ph.D. Candidate<br>
Department of Chemistry<br>
University of Western Ontario<span><br>
**********************************</span></div>
</div>
</div>
</div>
</div>
<br>
Enviado via UCSMail.<br>
<br>
<fieldset></fieldset>
<br>
<pre>_______________________________________________
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Universidade de Caxias do Sul
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Rua Irmao Moretto, 75
95765-000 Bom Principio - RS - Brazil
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<br><br>---------- Mensagem encaminhada ----------<br>From: Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>><br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Cc: <br>Date: Sat, 28 Mar 2015 08:12:18 +0100 (CET)<br>Subject: Re: [Pw_forum] Trouble with the Fe PBE PAW functional.<br><br>
Dear Joshua,<br>
<br>
Some intiial comments:<br>
<br>
- Have you understood the meaning of the variable 'ecutrho'? You are using PAWs so better use it :)<br>
<br>
- From the documentatino on "starting_magnetization":<br>
<< Values range between -1 (all spins down for the valence<br>
electrons of atom type 'i') to 1 (all spins up). >><br>
<br>
The value 6 is probably scaled down to 1, and the error here is not so big, and it is only for the initial density.<br>
<br>
- You will start, and probably obtain, a ferromagnetic ordering of spins, is this what you expect/want?<br>
<br>
Greetings from Rainy Paris,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<u></u>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<u></u>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425" target="_blank">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a><br>
<br>
<br>
On Fri, 27 Mar 2015, Joshua Davis wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Dear QE users<br>
Summary: I am attempting a wave-function energy convergence on my Iron containing compound, but I am have confusing errors that include<br>
lack of electronic convergence, and the statement "g-vectors missing." The suggested density cut-off is really high for Iron. I think<br>
this may have some thing to do with the errors.<br>
<br>
General:<br>
I am using QE 5.1 on Ubuntu 12.04 LTS The pseudopotentials I am using are:<br>
Li.pbe-s-kjpaw_psl.0.2.1.UPF<br>
Fe.pbe-spn-kjpaw_psl.0.2.1.UPF<br>
O.pbe-n-kjpaw_psl.0.1.UPF<br>
<br>
The general script I use to make my input files and run them is:<br>
<br>
<br>
#!/bin/bash<br>
##############################<u></u>####################<br>
# This is a e-cut convergence for a wave function<br>
# of a cell of LiFeO2. $ECUT is in Ry.<br>
##############################<u></u>####################<br>
<br>
for ECUT in 50 70 80 90 100 110 120 130 140 150 160<br>
do<br>
rm -rf ./scratch/*<br>
cat > LiFeO2_ec$ECUT.in << EOF<br>
&CONTROL<br>
title = 'LiFeO2ECUTtest',<br>
calculation = 'vc-relax',<br>
pseudo_dir = '../pot',<br>
outdir = './scratch',<br>
prefix = 'lifeo2ecut',<br>
etot_conv_thr = 1.0D-5,<br>
forc_conv_thr = 1.0D-4<br>
/<br>
<br>
&SYSTEM<br>
ibrav = 8,<br>
a = 5.51600,<br>
b = 6.41390,<br>
c = 5.07890,<br>
nat = 16,<br>
ntyp = 3,<br>
starting_magnetization(1) = 0,<br>
starting_magnetization(2) = 6,<br>
starting_magnetization(3) = 0,<br>
ecutwfc = $ECUT,<br>
nspin = 2,<br>
occupations = 'smearing',<br>
smearing = 'gaussian',<br>
degauss = 2.0D-2<br>
/<br>
<br>
&ELECTRONS<br>
mixing_beta = 0.7,<br>
electron_maxstep = 200,<br>
conv_thr = 1.D-8<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs'<br>
/<br>
<br>
&CELL<br>
cell_dynamics = 'bfgs',<br>
cell_dofree = 'xyz'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF<br>
Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF<br>
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
...<br>
...<br>
..<br>
<br>
<br>
K_POINTS (gamma)<br>
<br>
EOF<br>
<br>
------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>----------------------<br>
Joshua D. Davis<br>
<br>
Graduate Assistant<br>
Department of Chemistry<br>
Michigan State University<br>
<br>
578 S. Shaw Lane, room 432<br>
<br>
East Lansing, MI 48824<br>
------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>-----------------------<br>
<br>
</blockquote>
<br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Giovani M. Faccin<br></div>FACET / UFGD<br></div></div></div></div>
</div></div></div></div></div></div></div></div></div></div></div>