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<div><span></span>Dear users,</div><div><br></div><div><span style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;">I'm learning </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> to </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">generate UPFs </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">using ld1.x code</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">. We knew that t</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">he </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">exchange </span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">and correlation potential </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">can be GGA or LDA, etc. </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">My problem is: how could </span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">I modify the </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">potential </span><span style="font-size: 10.5pt; color: rgb(51, 51, 51); font-family: arial; line-height: 20px; background-color: window;">expression</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">? </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">For example, I want to use a new potential </span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">based on GGA: V_new=V_GGA+W(r), </span><span style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;">which file in the "atomic/src" dir or </span></div><div><span style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;">somewhere define the potential founction?</span></div><div><span style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;"><br></span></div><div><span style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;">Li Bin</span></div><hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
<div><span><div style="MARGIN: 10px; FONT-FAMILY: verdana; FONT-SIZE: 10pt"><div>binlinux@outlook.com</div></div></span></div>
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