[Pw_forum] PWscf can not find out symmetry operations!!!

yanmingma at sohu.com yanmingma at sohu.com
Fri Sep 1 09:17:19 CEST 2006

Dear Stefano,<p> <p>I had a case of CuCl [PRB 67, 140301(R) (2003)]. When I increased the ecutrho parameter to a double value of its defualt with the Norm-conserving PPs, the calculation was improved greatly at X point. So, it does make great senses to increase the ecutrho when one stucks in the accuarcy of phonon frequency.<p> <p>Best Regards<p> <p>Yanming<p><p><p>-----  Original Message  -----<p>From: Stefano Baroni <p>To: pw_forum at pwscf.org <p>Subject: Re: [Pw_forum] PWscf can not find out symmetry operations!!!<p>Sent: Fri Sep 01 14:57:32 CST 2006<p><p>> <p>> On Aug 31, 2006, at 11:54 PM, Yingli Niu wrote:<p>> <p>> > I only found this feature at Gamma point, for other points I will  <p>> > test!<p>> <p>> gamma is enough. what about non-acoustic phonons?<p>> <p>> S.<p>> <p>> ---<p>> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  <p>> Trieste<p>> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)<p>> <p>> Please, if possible, don't  send me MS Word or PowerPoint attachments<p>> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html<p>> <p>> <p>> <p>
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