[Pw_forum] questions on vc-relax

Huiqun Zhou hqzhou at nju.edu.cn
Mon Dec 4 12:15:19 CET 2006


I think you really had better to give us more description about you trouble.
I did very little changes to your input (nosym and upscale) and I don't 
these changes are crucial, your case is now running on my cluster parallelly
(4 cpu on one node). By far, the calculation is normal although not 
total force has been reduced to 0.0x, pressure already stable around 800
kbar ...

Hope you have figured out the problem.


----- Original Message ----- 
From: "Guoying Gao" <gaoguoying at gmail.com>
To: <pw_forum at pwscf.org>
Sent: Monday, December 04, 2006 11:06 AM
Subject: Re: [Pw_forum] questions on vc-relax

> Hi Zhou,
>   I tried seting mixing_beta to 0.1, but it doesn't work yet.The
> convergence of etot_conv_thr and forc_conv_thr are still not achieved.
> Thank you all the same.
> Gao
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