[Pw_forum] on nosym=.true.

[Mahmoud Payami]

Dear Eyvaz,
Thank you very much for your comments. I have to learn more about the 
advanced (at least for me) the "nr1" switches. However, by not constraining 
any component of the atoms, the problem was solved.
Best regards,
mahmoud


> Dear Mahmoud,
>
>>I sometimes encounter the message:
>>"the symmetry opetarion  #... is not ...", and sometimes this problem 
>>causes the
>>program stop
>
>
> Another way to overcome this message is specifying  options 
> nr1=N1,Nr2=N2,nr3=N3
> Then you should not specify nosym=.true.
>
>>using  "nosym=.true.", what symmetry operations are ignored,
>
> I suppose, all symmetry elements are ignored
>
>>where should I  refer to find out which symmetry operation number refers 
>>to
>>what?
>
> In the &system section add verbosity='high' and have a look at output 
> file.
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
>
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
>
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
> ----- Original Message ----
> From: Mahmoud Payami <mpayami at aeoi.org.ir>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Sent: Wed, November 24, 2010 10:39:10 AM
> Subject: [Pw_forum] on nosym=.true.
>
> Dear QE experts,
> I am doing slab calculations, and have let the interlayer spacings change
> along z-direction. I sometimes encounter the message: "the symmetry
> opetarion  #... is not...", and sometimes this problem causes the program
> stop. However, I followed Eyvaz's suggestion in the forum and added
> "nosym=.true." in &SYSTEM. Now there is no complain about symmetry 
> operation
> but the number of k-points has been increased. My question is: using
> "nosym=.true.", what symmetry operations are ignored, and where should I
> refer to find out which symmetry operation number refers to what?
> Best regards,
> Mahmoud Payami,
>
> Physics Group, AEOI, Tehran, Iran.
>
>
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