[Pw_forum] Stress calculation in quantum espresso

[Huiqun Zhou]

Thanks, Lorenzo, for your quick action. Anyway, English is not
our mother tongue(^o^)

BTW, there are other items need to check:
(1) ion_dynamics
 add 'bfgs' for the case of calculation = 'vc-relax'
(2) pot | wfc_extrapolation
 please clarify if 'first_order', 'second_order' can be used in calculations
 other than 'md' or 'vc-md'. I used these options in 'relax' and 'vc-relax'
 without any errors, too. Of course, I don't know if these were really in
 effect.
(3) ecfixed, qcutz and q2sigma
 in the original paper, the framework is an extension of PR dynamics to
 CP. Please clarify if these are effective in other dynamics (damp-w, bfgs).
 If possible, suggest a guide line how to set these options (there is only
 one example of carbon in the paper), say, qcutz should be at least N (2?)
 times of ecfixed, ecfixed should be ecutwfc plus alpha (5 Ry or so?),
 q2sigma should be one N-th of qcutz ...

Sorry for adtional requests.

Huiqun Zhou
@Earth Sciences, Nanjing University, China

----- Original Message ----- 
From: "Lorenzo Paulatto" <paulatto at sissa.it>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Tuesday, June 30, 2009 2:17 PM
Subject: Re: [Pw_forum] Stress calculation in quantum espresso


>
> On Tue, June 30, 2009 05:22, Huiqun Zhou wrote:
>>  But at least, this kind of description is a bit of  misleading.
>
> You are right, it is a bad translation from Italian. For an Italian
> speaker it apears to have has a certain meaning, while the real meaning is
> completely different! I'll fix it.
>
> cheers
>
> -- 
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
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