<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<title></title>
</head>
<body>
<div name="messageBodySection">
<div dir="auto">I am getting effective charges that sum far from zero. I am using the latest develop code of ph.x but I found old runs from 2017 that show the same effect in a similar (but different) system. I can rerun the old job and make sure I get similar results, but this is a big system so maybe someone knows why this is happening? I am using DF2 vdW, pbe gga, and it is spin polarized, so everything has to work!<br />
<br />
<br />
I attach old and new (in the tar file) runs. Any help[ would be greatly appreciated. I also attached a file that lists the sums.<br />
<br />
Sincereky,<br />
<br />
Ron<br /></div>
</div>
<div name="messageSignatureSection"><br />
<div class="matchFont">
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; orphans: 2; text-align: -webkit-auto; widows: 2; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">---</div>
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; orphans: 2; text-align: -webkit-auto; widows: 2; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Ronald Cohen</div>
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; orphans: 2; text-align: -webkit-auto; widows: 2; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Extreme Materials Initiative<br />
Carnegie Institution for Science<br />
5251 Broad Branch Rd., N.W.<br />
Washington, D.C. 20015<br />
<a href="mailto:rcohen@carnegiescience.edu">rcohen@carnegiescience.edu</a><br />
office: 202-478-8937<br />
skype: ronaldcohen</div>
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; orphans: 2; text-align: -webkit-auto; widows: 2; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">twitter: <span style="text-align: -webkit-auto;">@</span><span style="text-align: -webkit-auto;">recohen3</span></div>
</div>
</div>
</body>
</html>