The error is due to mixing of 2 types of exchange correlation functional.<br>the bottomline is to use the same exchange correlation functional ..............u can mix 2 different types of PSP's provided they use same exchange correlation functional.<br>
<br>Prasenjit.<br><br><div class="gmail_quote">2009/3/3 潘登 <span dir="ltr"><<a href="mailto:panda.deng.pan@gmail.com">panda.deng.pan@gmail.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi Asha,<br>
<div class="im"><br>
> ATOMIC_SPECIES<br>
> Mn 54.94 Mn.pbe-sp-van.UPF<br>
> Ce 140.116 Ce_lda_sc.UPF<br>
> O 16.00 O.pz-rrkjus.UPF<br>
<br>
><br>
</div><div class="im">> Is there some problem with pseudopotential file??<br>
<br>
</div>yes.You must have the same pseudopotential file.Like they are all pbe<br>
or pw or others.<br>
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</blockquote></div><br><br clear="all"><br>-- <br>PRASENJIT GHOSH,<br>POST-DOC,<br>ROOM NO: 265, MAIN BUILDING,<br>CM SECTION, ICTP,<br>STRADA COSTERIA 11,<br>TRIESTE, 34104,<br>ITALY<br>PHONE: +39 040 2240 369 (O)<br> +39 3891833716 (M)<br>