[Pw_forum] Using mixture of pseudo potential

Vi Vo vovi47 at yahoo.com
Tue May 31 19:11:48 CEST 2011

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 

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,


From: lucking-pine <songsong19840614 at gmail.com>
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

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'.

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,
>University of Houston  
>Pw_forum mailing list
>Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110531/1bc2fffd/attachment.html>

More information about the users mailing list