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Dear Prof. Paolo Giannozzi:<BR>
<BR>
thanks for you kind reply, actually I want to calculate electron-interaction in metallic ZrNi2Ga, <BR>
but ultrasoft pesudopotential yields somewhat bad reuslts, so I want to try the Norm Conversing pp ,and I try to <BR>
use /atomic/ld1.x to generate the TM based NCPP using the input parameters from Abinit-TMfhi pp libary.<BR>
However,it is terrible from energy-volume curve. So I switch to OPIUM to generate the NCPP in .ncpp format, and <BR>
the trouble "order of wavefunctions" appears.<BR>
do you have the NCPP of Zr Ni and Ga atoms ? and could you send me these NCPP if possible ?<BR>
<BR>
Thanks very much .<BR>
<BR>
<BR>
Wenmei Ming <BR><BR>> Date: Mon, 1 Sep 2008 18:42:35 +0200<BR>> From: giannozz@democritos.it<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] OPIUM pp *.ncpp files error in pw.x<BR>> <BR>> 明文美 wrote:<BR>> <BR>> > I am using OPIUM to generate norm conversing pseudopotential for <BR>> > Ga,Ni and Zr, all the input parameters files are download from the <BR>> > website of OPIUM, and I choose to generate the *.ncpp (for PWSCF format) <BR>> > format OPIUM files, however, when I want to do self-consistent <BR>> > calculation with these OPIUM pps by pw.x, the calculate crashed and <BR>> > complained :<BR>> > from read_ncpp : error # 1<BR>> > order of wavefunctions<BR>> > I find the complains in /PW/read_ncpp.f90<BR>> <BR>> you also find the explanation there: the code expects atomic<BR>> wavefunctions ordered as s,p,d, .. not sure whether it is really<BR>> needed any longer.<BR>> <BR>> Paolo<BR>> -- <BR>> Paolo Giannozzi, Democritos and University of Udine, Italy<BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR><BR><br /><hr />MSN上小游戏，工作休闲两不误！ <a href='http://im.live.cn/minigame' target='_new'>马上就开始玩！</a></body>
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