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<div style="font-size: 16px;"><span></span>Dear Prof. Giannozzi,</div><div style="font-size: 16px;"><br></div><div style="font-size: 16px;">Thanks for your kind response about my last question concerning IR calculation when Grimme is present!</div><div style="font-size: 16px;">My problem now is that ph.x code cannot continue with the output of pw.x. I got the below error message.</div><div style="font-size: 16px;"><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine phq_readin (1):<br> The phonon code with DFT-D is not yet available<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div><div style="font-size: 16px;">I want to make sure if I understand your solution correctly. </div><div style="font-size: 16px;"><br></div><div style="font-size: 16px;">If I want to calculate Born effective charge, should I first extract the optimized structure calculated by DFT-D? Then just make a scf calculation about it without vdW correction term, finally run ph.x based on this scf output?</div><div style="font-size: 16px;"><br></div><div style="font-size: 16px;">Thank you very much for your help!</div><div style="font-size: 16px;"><br></div><div style="font-size: 16px;">Best Regards,</div><div style="font-size: 16px;">Yin</div>
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<div><span><div style="margin: 10px; font-family: verdana; font-size: 15px;"><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">Dr. Yin Li <br>Department of Biophysics,Medical School, University of Pecs,<br>No.12 Szigeti Street, Pecs, H-7624, HUNGARY<br>Phone: +36-72-535271/36271</span></div></span></div>
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