<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><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;" class="elementToProof">Dear Q.E. community</span></div>
<div class="elementToProof"><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;" class="elementToProof">I want to calculate the phonon by using TDDFPT (ph.x). I also want
to include the van-der-Waals interactions into the calculation.</span></div>
<div class="elementToProof"><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;" class="elementToProof">I know that in the pwscf calculation, there are 5 types of correction
as the following</span></div>
<div class="elementToProof"><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;" class="elementToProof">
<dl style="font-family: arial, helvetica, sans-serif; font-size: medium; text-align: -webkit-left; margin-left: 1.5em; background-color: rgb(255, 255, 255);">
<dt><tt style="font-size:14px" class="ContentPasted0"><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'grimme-d2'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'Grimme-D2'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'DFT-D'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'dft-d'</span><span class="ContentPasted0"> </span>:</tt></dt><dd>
<pre style="font-size:14px;margin-top:0em;margin-bottom:-1em" class="ContentPasted0">Semiempirical Grimme's DFT-D2. Optional variables:
<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#london_s6" class="ContentPasted0" data-loopstyle="linkonly">london_s6</a>, <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#london_rcut" class="ContentPasted0" data-loopstyle="linkonly">london_rcut</a>, <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#london_c6" class="ContentPasted0" data-loopstyle="linkonly">london_c6</a>, <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#london_rvdw" class="ContentPasted0" data-loopstyle="linkonly">london_rvdw</a>
S. Grimme, J. Comp. Chem. 27, 1787 (2006), <a href="https://doi.org/10.1002/jcc.20495" class="ContentPasted0" data-loopstyle="linkonly">doi:10.1002/jcc.20495</a>
V. Barone et al., J. Comp. Chem. 30, 934 (2009), <a href="https://doi.org/10.1002/jcc.21112" class="ContentPasted0" data-loopstyle="linkonly">doi:10.1002/jcc.21112</a>
</pre>
</dd></dl>
<dl style="font-family: arial, helvetica, sans-serif; font-size: medium; text-align: -webkit-left; margin-left: 1.5em; background-color: rgb(255, 255, 255);">
<dt><tt style="font-size:14px" class="ContentPasted0"><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'grimme-d3'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'Grimme-D3'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'DFT-D3'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'dft-d3'</span><span class="ContentPasted0"> </span>:</tt></dt><dd>
<pre style="font-size:14px;margin-top:0em;margin-bottom:-1em" class="ContentPasted0">Semiempirical Grimme's DFT-D3. Optional variables:
<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#dftd3_version" class="ContentPasted0" data-loopstyle="linkonly">dftd3_version</a>, <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#dftd3_threebody" class="ContentPasted0" data-loopstyle="linkonly">dftd3_threebody</a>
S. Grimme et al, J. Chem. Phys 132, 154104 (2010), <a href="https://doi.org/10.1063/1.3382344" class="ContentPasted0" data-loopstyle="linkonly">doi:10.1063/1.3382344</a>
</pre>
</dd></dl>
<dl style="font-family: arial, helvetica, sans-serif; font-size: medium; text-align: -webkit-left; margin-left: 1.5em; background-color: rgb(255, 255, 255);">
<dt><tt style="font-size:14px" class="ContentPasted0"><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'TS'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'ts'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'ts-vdw'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'ts-vdW'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'tkatchenko-scheffler'</span><span class="ContentPasted0"> </span>:</tt></dt><dd>
<pre style="font-size:14px;margin-top:0em;margin-bottom:-1em" class="ContentPasted0">Tkatchenko-Scheffler dispersion corrections with first-principle derived
C6 coefficients.
Optional variables: <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#ts_vdw_econv_thr" class="ContentPasted0" data-loopstyle="linkonly">ts_vdw_econv_thr</a>, <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#ts_vdw_isolated" class="ContentPasted0" data-loopstyle="linkonly">ts_vdw_isolated</a>
See A. Tkatchenko and M. Scheffler, <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.102.073005" class="ContentPasted0" data-loopstyle="linkonly">PRL 102, 073005 (2009)</a>.
</pre>
</dd></dl>
<dl style="font-family: arial, helvetica, sans-serif; font-size: medium; text-align: -webkit-left; margin-left: 1.5em; background-color: rgb(255, 255, 255);">
<dt><tt style="font-size:14px" class="ContentPasted0"><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'MBD'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'mbd'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'many-body-dispersion'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'mbd_vdw'</span><span class="ContentPasted0"> </span>:</tt></dt><dd>
<pre style="font-size:14px;margin-top:0em;margin-bottom:-1em" class="ContentPasted0">Many-body dipersion (MBD) correction to long-range interactions.
Optional variables: <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#ts_vdw_isolated" class="ContentPasted0" data-loopstyle="linkonly">ts_vdw_isolated</a>
A. Ambrosetti, A. M. Reilly, R. A. DiStasio, A. Tkatchenko, J. Chem. Phys. 140
18A508 (2014).
</pre>
</dd></dl>
<dl style="font-family: arial, helvetica, sans-serif; font-size: medium; text-align: -webkit-left; margin-left: 1.5em; background-color: rgb(255, 255, 255);">
<dt><tt style="font-size:14px" class="ContentPasted0"><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'XDM'</span>,<span class="ContentPasted0"> </span><span class="flag ContentPasted0" style="font-weight: bold; color: rgb(0, 128, 0);">'xdm'</span><span class="ContentPasted0"> </span>:</tt></dt><dd>
<pre style="font-size:14px;margin-top:0em;margin-bottom:-1em" class="ContentPasted0">Exchange-hole dipole-moment model. Optional variables: <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#xdm_a1" class="ContentPasted0" data-loopstyle="linkonly">xdm_a1</a>, <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#xdm_a2" class="ContentPasted0" data-loopstyle="linkonly">xdm_a2</a>
A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), <a href="https://doi.org/10.1063/1.2795701" class="ContentPasted0" data-loopstyle="linkonly">doi:10.1063/1.2795701</a>
A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012),
<a href="https://doi.org/10.1063/1.4705760" class="ContentPasted0" data-loopstyle="linkonly">doi:10.1063/1.4705760</a></pre>
</dd></dl>
<div class="elementToProof"><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;" class="elementToProof"><br>
</span></div>
However, I don't know which one can be implemented with the ph.x code.</span></div>
<div class="elementToProof" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I have tried the DFT-D3, but the output of the ph.x showed that it couldn't be implemented.</div>
<div class="elementToProof" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Which one can be used in the ph.x?</div>
<div class="elementToProof"><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;" class="elementToProof">Best regards,</span></div>
<div style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;">
<br>
</div>
<div style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;">
<span style="font-size: 14.67px; margin: 0px; color: rgb(36, 36, 36); background-color: white;">PURINUT SAE-FU</span><br>
</div>
<span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;"><span style="font-size: 14.67px; margin: 0px; color: rgb(36, 36, 36); background-color: white;">Ph.D. Student</span></span><span style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px; color: rgb(0, 0, 0); background-color: white;"><span style="font-size: 14.67px; margin: 0px; color: rgb(36, 36, 36); background-color: white;">Department
of Physics, Faculty of Science, Mahidol University, Thailand</span></span>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
</body>
</html>