Hi Pine, Thank you. Yes, I know that I have to do different tests for ecutrho and ecutwfc, but my questions are different. I would like to know what is the default setting for ecutrho the code would assume. I restate my question as follows:
If I forgot to specify the ecutrho, what default value of ecutrho would the code assume for US PP? (I guess it still uses the default ecutrho=4*ecutwfc). On the other hand, assuming I set the ecutrho=9*ecutwfc, does then the same value of ecutrho=8*ecutwfc also apply to NC PP, or does the value of ecutrho=4*ecutwfc will be used for NC PP. Thank you, Vi ________________________________ From: lucking-pine <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Mon, May 30, 2011 9:35:59 PM Subject: Re: [Pw_forum] Using mixture of pseudo potential Hi, In my way,I usually test ecutrho = X*ecutwfc using scf or relax.I look the result of total energy or enthalpy. Such as: 1.ecutwfc=47 ecutrho=400, total energy= -290.983 2.ecutwfc=47 ecutrho=380, total energy= -290.993 So,I thought '2' is better than '1'. Bests, Pine. 2011/5/31 Vi Vo <vovi47 at yahoo.com> Dear All, > >In my calculation, I used a mixture of pseudo potentials, ie. norm-conserving >pp >(NC pp) for one element and ultrasoft pp (US pp) for another. If I don't >specify ecutrho in the input, what will be the default value for ecutrho for >the >ultrasoft pp. I know that for NC pp, ecutrho = 4*ecutwfc, but I do not know >if >the same value is used for US pp. On the other hand, if I specify ecutrho = >8*ecutwfc, then does the same value apply to the NC pp. > >Thank you very much, > >Vi >University of Houston > > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110531/1bc2fffd/attachment-0001.htm
