<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Hi all,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
I would like to simulate the Raman/IR spectra of MgO. I have followed example15 (Raman/IR spectra of CO2/ZnO) included with the PHonon code in version 7.0 of Quantum ESPRESSO. The IR spectrum prints out just fine, but the Raman spectrum seems to be missing.
Could anyone point out where I'm going wrong? My input files are as follows:</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
! scf calc</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
&CONTROL
<div> calculation = 'scf',</div>
<div> prefix = 'MgO',</div>
<div> outdir = '/home/cw279/projects/def-crandles/cw279/MgO',</div>
<div> pseudo_dir = '/home/cw279/pseudo',</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div> ibrav = 2,</div>
<div> celldm(1) = 3.00978870,</div>
<div> nat = 2,</div>
<div> ntyp = 2,</div>
<div> ecutwfc = 60.0,</div>
<div>/</div>
<div><br>
</div>
<div>&ELECTRONS</div>
<div>/</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div> Mg 24.305 Mg.pz-hgh.UPF</div>
<div> O 15.999 O.pz-hgh.UPF</div>
<div><br>
</div>
<div>K_POINTS {automatic}</div>
<div> 4 4 4 1 1 1</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {crystal}</div>
<div> Mg 0.000000 0.000000 0.000000</div>
<div> O 0.500000 0.500000 0.500000</div>
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
! phonon calc</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
&INPUTPH
<div> tr2_ph = 1.0d-18,</div>
<div> prefix = 'MgO',</div>
<div> amass(1) = 24.305,</div>
<div> amass(2) = 15.999,</div>
<div> outdir = '/home/cw279/projects/def-crandles/cw279/MgO',</div>
<div> epsil = .true.,</div>
<div> trans = .true.,</div>
<div> asr = .true.,</div>
<div> lraman = .true.,</div>
<div> fildyn = 'MgO.dyn',</div>
<div>/</div>
<div>0.0 0.0 0.0</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>! dynmat calc </div>
<div>
<div>&INPUT</div>
<div> fildyn = 'MgO.dyn',</div>
<div> asr = 'zero-dim',</div>
<div>/</div>
<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Thank you very much for your help,</div>
<div><br>
</div>
<div><br>
</div>
<div>Connor Wilson</div>
</div>
</body>
</html>