[Pw_forum] Pw_forum Digest, Vol 122, Issue 16

[Lorenzo Paulatto]

When answering to a daily sigest, please do not quote the entire 25 
pages of text, just trim down what is necessary
On 17/09/17 14:25, Phanikumar Pentyala wrote:
> Thankyou Lorenzo Paulatto for your comments
>
> Here I am giving more clarifications and doubts
>
> commnet2: In spin polarized calculation it was asking 
> starting_magnitization value. So can please tell me how to choose that 
> value for CeO2 ??
>
It is a starting magnetization, the value does not matter. However, if 
you start from something closer to the final value, it will converge 
faster. Please check the manual:
<http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872478560>

>
> comment1: System was CeO2(111) face plane
>
> comment3: Yes. I saw so many posts saying about NORM conserving psudo 
> potential. So either I will change PPs or increase ecutwfc

You must test convergence, independently from the kind of pseudos you use.

>
> comment4: I will do search regarding this


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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