[Wien] (no subject)

Dear AllPlease answer me this questionexplain why zero kelvin DFT based calculations are compared with experimentally calculated values at 0 K temp with regardssikander___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Unusually long cpu time in lapw1

All right, thank you for the answer, and good to know. Well, in fact I have never investigated H-containing system with Wien2k so far. Pascal Le 9 juin 2015 à 16:25, Laurence Marks l-ma...@northwestern.edu a écrit : He is right to use 3 when there are small RMTs such as ~0.5 for H. ---

Re: [Wien] Unusually long cpu time in lapw1

He is right to use 3 when there are small RMTs such as ~0.5 for H. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see

Re: [Wien] Unusually long cpu time in lapw1

WIEN2k-FAQ: How to set a good RKmax value? http://www.wien2k.at/reg_user/faq/rkmax.html On 6/9/2015 8:23 AM, Pascal Boulet wrote: Hello, Why do you set rkmax to such a small value (3)? My little experience tells me that the larger rkmax the better the accuracy of the calculation. The

Re: [Wien] (no subject)

Thanks Mr. Rahnama but the question is still there that why zero kelvin DFT based calculations are compared with experimentally calculated values at 0 K temp thanks Date: Tue, 9 Jun 2015 12:12:06 + From: rahn...@hsu.ac.ir To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] (no

Re: [Wien] (no subject)

Dear Sikander, DFT based calculations are the ground state calculations. In this state, Energy of system without any perturbation is minimum at Zero K. Regards, Rahnama From: sikandar azam sikandar...@yahoo.com To: wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, June 9, 2015 2:32:33 PM