-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hello guys, Thanks for the contribution and I appreciate it but I Yangzheng pointed out what the problem was. My nat was 1 instead of 4. I corrected it and its run perfectly well. Cpu time was 12m23.95s and Wall time was 30m33.90s.
Thanks to you all. Warm Regards. Elliot On 10/22/2014 02:35 PM, Gabriel Greene wrote: > try increasing your force threshold forc_conv_thr > > is there a reason you set it to 3 orders of magnitude smaller than the default? > ________________________________________ > From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of Elliot Menkah [elliotsmen...@yahoo.com] > Sent: Wednesday, October 22, 2014 3:04 PM > To: pw_forum@pwscf.org > Subject: [Pw_forum] VC-Relax taking too long on a 4-atom system > > Hi Everyone, > I'm trying to determine a lattice parameter in a study and I'm running a > vc-relax calculation. > It's just a 4-atom bulk ferromagnetic nickel system yet my calculation > has been running for over 5hrs already on a 16 core resource. > > It's presently on ' iteration #*** ' > > Is there anything wrong with the setup of the job? > > Shouldn’t the job have completed by now? > > Could you please peruse and vet my input file for any possibles reasons > why it's so if it shouldn’t be? > > What could be affecting the convergence? > > > Thank you > > > > > Kind Regards, > > Elliot > > -- > Elliot S. Menkah > Research Student - Computational Chemistry/ Computational Material Science > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah UNiversity of Sci. and Tech. > Kumasi > Ghana > > Tel: +233 243-055-717 > > Alt Email: elliotsmen...@gmail.com > elliotsmen...@hotmail.com > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > - -- Elliot S. Menkah Research Student - Computational Chemistry/ Computational Material Science Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah UNiversity of Sci. and Tech. Kumasi Ghana Tel: +233 243-055-717 Alt Email: elliotsmen...@gmail.com elliotsmen...@hotmail.com -----BEGIN PGP SIGNATURE----- Version: GnuPG v1 iQIcBAEBAgAGBQJUR8SEAAoJEDhDF+z6Bg0CFYkP/isEhBZwkWa54NhdH5qiPvim MnFe0AHSPZarCtcU8iWaSx3970MUMqq/i7xj/lmdcf4VIf0keZPE2Tx26lYJUgAU pWh3Q76qX1UO9Dnz3/pP0hOvuDblzKKrXAk3+/w+7gmFkpZ8WTRKMUXfeKq7onoC SywB4BnFY8lOxw7R9xFDWR/tAUfOQjmKmMg+MqK16B3uWMkLgiNkG/aVN0+HBZNK RjSIIpLi7swgl+caZkHSqkkbHcpOUkv6m9liy2n1zGx3CD17Q/Dt5tVtJ+WgVxJf DkEbcI9bkwK1PsLdD25xseoNm78c8LWNe6z1SuTurR8xeMH4U8bfIp5ypUCMKNbB pTVyheoyItnL3nC8qE28DwbyYYdMtAOSiA49nv3rXFtjXM1gf3ev5hYa7QeWKX+6 cJHH8/A+YwyMcIj6FFEf2Y2qi1FK9zRZjiz23LheNXP7UM8imU8ODisFGs1jThIf YzAwbG9YS1Zef0JdDdEQo5ZBHljHcS63xApjb+h6tDEWoW4+htv3tQQoI66JqaZO Rzedqu7u5G0wqU92DPoxq3jRJjv1F76qtAWpVeYAt80jgsqXpwPlTYYKQw5j5KsB huHEDY3sXKJNol4X9RpQ2qhn0ugXgY0Dm0w4wTuWZOXo4iL3WEehbdEXRtCVfMmk w8AXRmnqFFSdLoARcbsh =UkPl -----END PGP SIGNATURE----- _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum