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PAW pseudopotential


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  • From: "H.L.Shih" <hlshih@gate.sinica.edu.tw>
  • To: forum@abinit.org
  • Subject: PAW pseudopotential
  • Date: Thu, 16 Dec 2004 21:20:51 +0800 (CST)

Dear Abinit Users,

I tried to adopt PAW pseudopotential for simple Fe bulk, but found that
the cost is about ten times slower comparing with ordinary TM type
pseudopotential.

Table I. validation of bcc-Fe on ibm, pwr4 with two processors:
=========================
pot type cpu time
(sec.)
-------------------------
TM 5.4
PAW 50.7
=========================

is there any parameter I can tune to make it faster? or this is quite
normal when dealing with PAW. Thanks in advance.

BR,
J

--
---------------------------------
Jason Shih
Academia Sinica Computer Center
No.128, Sec. 2, Academia Rd.,
Nangang District, Taipei City 115,Taiwan (R.O.C.)
Tel: +886-2-27899960
Fax: +886-2-27899949
---------------------------------





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