<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"><style>body { line-height: 1.5; }body { font-size: 10.5pt; font-family: 'Segoe UI'; color: rgb(0, 0, 0); line-height: 1.5; }body { font-family: 'Segoe UI'; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div><span></span>Dear QE community,</div><div><br></div><div>Since born effective charge is a tensor, I just want to make it clear what the row denotes and the column denotes in the ouput file of ph.x.</div><div>For example, my ph.x result is shown below.</div><div><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;'=""> Effective charges (d Force / dE) in cartesian axis<br><br> atom 1 N <br> Ex ( -0.89690 0.08772 0.32344 )<br> Ey ( -0.04263 -0.81235 0.02970 )<br> Ez ( 0.16703 -0.04157 -0.71689 )</span></div><div><br></div>
<div>As I understand from the output, the row should denote the axis direction of atom displacement, and each column should denote the change of force along a given axis direction. Therefore, if Zxy should equal <span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">-0.04263. Is this true?</span></div><div><br></div><div>Best Regards,</div><div>Yin</div><div><br></div><hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
<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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