<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>
Dear Paolo,<br><br>Thanks for the reply. I am using another version of cpmd2upf.x which prompts :<br><br>/espresso-4.2.1/upftools$ ./cpmd2upf.x <br>Input file > As_MT_GIA_BLYP.psp<br>Radial grid r(i) has 168 points<br>Assuming log radial grid: r(i)=exp[(i-1)*amesh]*r(1), with:<br>amesh = value read from file = 0.062500<br> ============================================================ <br> | Pseudopotential Report | <br> ------------------------------------------------------------ <br> | Atomic Symbol : As | <br> | Atomic Number : 33 | <br> | Number of valence states : 3 | <br> | Trouiller-Martins normconserving PP | <br> | Exchange-Correlation Functional : | <br> | Slater exchange : 0.6667 | <br> | LDA correlation : Lee-Yang-Parr | <br> | Exchange GC : Becke (1988) | <br> | Correlation GC : LYP | <br> | Electron Configuration : | <br> | As 4s1 4p1.75 4d.25 Rc=1.45 1.65 2.56 MT BLYP | <br> | USE L=0 AS LOCAL and LMAX=D | <br> | Generated by P. Giannozzi, 25 Nov. 1998 | <br> ============================================================ <br>lmax to use. (max. 2) > 2<br>l local (max. 2) > <br><br>I was using the correct LMAX and not the correct local l which is given in the pseudopotential report.<br><br><br>Thanks again,<br><br>Ali<br><br><br><div><div id="SkyDrivePlaceholder"></div>> From: giannozz@democritos.it<br>> Date: Sun, 20 Jan 2013 11:48:38 +0100<br>> To: pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials<br>> <br>> <br>> On Jan 20, 2013, at 4:36 , Ali KACHMAR wrote:<br>> <br>> > I was sure I used the correct LMAX and found not for the local part.<br>> <br>> "found not" what? this is what I get. The code prompts for "local L".<br>> Orbital labels and occupancies are used only to start the calculation,<br>> and maybe not even for that in CP.<br>> <br>> $ ~/trunk/espresso/upftools/cpmd2upf.x As_MT_GIA_BLYP.psp<br>> Radial grid r(i) has 168 points<br>> Assuming log radial grid: r(i)=exp[(i-1)*amesh]*r(1), with:<br>> amesh = value read from file = 0.062500<br>> ============================================================<br>> | Pseudopotential Report |<br>> ------------------------------------------------------------<br>> | Atomic Symbol : As |<br>> | Atomic Number : 33 |<br>> | Number of valence states : 3 |<br>> | Trouiller-Martins normconserving PP |<br>> | Exchange-Correlation Functional : |<br>> | Slater exchange : 0.6667 |<br>> | LDA correlation : Lee-Yang-Parr |<br>> | Exchange GC : Becke (1988) |<br>> | Correlation GC : LYP |<br>> | Electron Configuration : |<br>> | As 4s1 4p1.75 4d.25 Rc=1.45 1.65 2.56 MT BLYP |<br>> | USE L=0 AS LOCAL and LMAX=D |<br>> | Generated by P. Giannozzi, 25 Nov. 1998 |<br>> ============================================================<br>> max L to use ( <= 2 ) > 2<br>> local L ( <= 2 ), Rc for local pot (au) > 0 1.45<br>> Assuming DFT: BLYP . Please check this is what you want<br>> Wavefunction # 1: label (e.g. 4s), occupancy > 4s 1.<br>> Wavefunction # 2: label (e.g. 4s), occupancy > 4p 1.75<br>> Wavefunction # 3: label (e.g. 4s), occupancy > 4d 0.25<br>> Pseudopotential successfully converted<br>> Output PP file in UPF format : As_MT_GIA_BLYP.psp.UPF<br>> Pseudopotential successfully written<br>> Please review the content of the PP_INFO fields<br>> *** Please TEST BEFORE USING !!! ***<br>> <br>> P.<br>> ---<br>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>> Phone +39-0432-558216, fax +39-0432-558222 <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://pwscf.org/mailman/listinfo/pw_forum<br></div> </div></body>
</html>