<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"\@DengXian";
panose-1:2 1 6 0 3 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
font-size:10.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:#0563C1;
text-decoration:underline;}
span.EmailStyle19
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="EN-US" link="#0563C1" vlink="#954F72" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt">My apologies: I forgot the Box link to the files. Here it is:
<a href="https://baylor.box.com/s/wnq0qqlutj619bb2i7hifswqfnloiufv">https://baylor.box.com/s/wnq0qqlutj619bb2i7hifswqfnloiufv</a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal" style="margin-bottom:12.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">Blair, Erik <Enrique_Blair@baylor.edu><br>
<b>Date: </b>Thursday, March 23, 2023 at 6:26 PM<br>
<b>To: </b>users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject: </b>Phonon dispersion - bad results around K point<o:p></o:p></span></p>
</div>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">I’m requesting help from all you QE wizards out there.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">I’m trying to learn PHonon dispersion calculations, starting simply with diamond. My results look pretty good except for approaching the K point, were I get a bit of a cusp.
I’ve tried lots of things: tightening convergences; increasing sampling in the BZ; using asr=’simple’ or asr=’crystal’, etc., but I can’t get rid of the cusping around K. It also makes the X-K path look bad. I’ve tried xc=’lda’ as well as xc=’pbe’.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">I have optimized the structure using a PBE ultrasoft pseudo<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">I point out that I’m using ibrav=2, and I’m using letter notation to specify the high-symmetry points in the path through k-space, so I use q_in_band_form = .true..<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">Computer/QE version details: I’m using the QE 7.0 package on a Linux HPC cluster.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">Relatively low-threshold calculations complete with a bash script and pseudopotentials are available here. I also have my *.out files, and a Python3 script that can generate
the plots.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">Thanks in advance for your insights.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Enrique (Erik) Blair, Ph.D.<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Associate Professor<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Electrical and Computer Engineering<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Baylor University<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Website: <a href="http://web.ecs.baylor.edu/faculty/blair/">
http://web.ecs.baylor.edu/faculty/blair/</a><span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> <span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">For your convenience, here’s the LDA work-flow:<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"># ===== diamond.in =====<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">&control<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> calculation = 'scf',<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> restart_mode = 'from_scratch',<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> tstress = .true.,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> tprnfor = .true.,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> prefix = 'diamond',<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> outdir = 'data',<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> pseudo_dir = './',<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">/<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> <span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">&system<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> ibrav = 2,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> nat = 2,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> ntyp = 1,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> a = 3.5689000000000006,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> ecutwfc = 90.0,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> ecutrho = 810.0,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> input_dft = 'lda',<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> nbnd = 15,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">/<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> <span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">&electrons<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> conv_thr = 1.000000d-8,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> mixing_beta = 0.7,<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">/<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> <span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">ATOMIC_SPECIES<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> C 12.011000 C.pz-n-rrkjus_psl.0.1.UPF<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> <span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">ATOMIC_POSITIONS {alat}<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> C 0.00000000 0.00000000 0.00000000<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> C 0.25000000 0.25000000 0.25000000<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> <span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">K_POINTS {automatic}<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> 9 9 9 0 0 0<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> <span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"># ===== diamond.ph.in =====<span style="mso-ligatures:standardcontextual"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">This is a PHonons (ph.x) input file.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">&inputph<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> tr2_ph = 1.000000d-14,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> ldisp = .true.,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> nq1 = 3,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> nq2 = 3,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> nq3 = 3,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> fildyn = 'diamond.dyn',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> outdir = 'data',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> prefix = 'diamond',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"># ==== diamond.q2r.in =====<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">&input<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> flfrc = 'diamond.fc',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> zasr = 'crystal',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> fildyn = 'diamond.dyn',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"># ==== diamond.matdyn.in =====<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">&input<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> asr = 'simple',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> q_in_band_form = .true.,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> flfrc = 'diamond.fc',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> flfrq = 'diamond.frq',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> flvec = 'diamond.modes',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> 5<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">gG 40
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">X 20
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">K 30
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">gG 20
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">L 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"># ===== plot_phonon_dispersion.py =====<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">import numpy as np<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">import matplotlib.pyplot as plt<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">data = np.loadtxt( 'diamond.frq.gp', unpack=True)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">fdata = np.delete(data, 0, 0) # delete first row - not needed<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="SV" style="font-size:11.0pt;mso-ligatures:standardcontextual">markerpos = [0, 40, 60, 90, 110, ]</span><span style="font-size:11.0pt;mso-ligatures:standardcontextual"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="SV" style="font-size:11.0pt;mso-ligatures:standardcontextual">marker_label = ['$\\Gamma$', 'X', 'K', '$\\Gamma$', 'L']</span><span style="font-size:11.0pt;mso-ligatures:standardcontextual"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="SV" style="font-size:11.0pt;mso-ligatures:standardcontextual"> </span><span style="font-size:11.0pt;mso-ligatures:standardcontextual"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="PT-BR" style="font-size:11.0pt;mso-ligatures:standardcontextual">n_ph, n_qpts = fdata.shape</span><span style="font-size:11.0pt;mso-ligatures:standardcontextual"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="PT-BR" style="font-size:11.0pt;mso-ligatures:standardcontextual"> </span><span style="font-size:11.0pt;mso-ligatures:standardcontextual"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">int_idx = range(0, n_qpts)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">for freq in fdata:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> plt.plot(int_idx, freq)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">plt.xticks(markerpos, marker_label)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">plt.xlim((markerpos[0], markerpos[-1]))<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">plt.grid(True)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">plt.xlabel('$q$')<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">plt.ylabel('Frequency (cm$^{-1}$)')<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">plt.tight_layout()<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">plt.savefig('phonon_dispersion.png')<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">plt.close('all')<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual"># ===== run.sh =====<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">#!/bin/bash<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">mpiexec -n 8 pw.x < diamond.in > diamond.out<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">mpiexec -n 8 ph.x < diamond.ph.in > diamond.ph.out<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">mpiexec -n 8 q2r.x < diamond.q2r.in > diamond.q2r.out<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">mpiexec -n 8 matdyn.x < diamond.matdyn.in > diamond.matdyn.out<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:standardcontextual">python3 < plot_phonon_dispersion.py<o:p></o:p></span></p>
</div>
</div>
</body>
</html>