[Pw_forum] relax question

[lan haiping]

Dear yuehua

you should do a look at $QE/Doc/INPUT_PW, you can find all that you want to
know.

Regards,

On 7/13/07, xu yuehua <njuxuyuehua at gmail.com> wrote:
>
> thanks for above  Mr Ding and Mr  Lan answers.
> and another related question is  whether conv_thr  is in &ELECTRONS? is
> it  about scf ?
> i don not understand how a flow chart when relaxing ions and its details?
>  hope your kind help
> 2007/7/13, Ding Xunlei <dingxunlei at gmail.com<https://mail.google.com/mail?view=cm&tf=0&to=dingxunlei@gmail.com>
> >:
> >
> > Dear Yuehua,
> >
> > The default number is :
> > etot_conv_thr=1.D-4
> > forc_conv_thr=1.D-3
> >
> > So, 1. Your setting for forc_conv_thr= 1.D-6 is too small.
> >        2. If you do need to set force like that, you need to set
> > etot_conv_thr even smaller, saying 1.D-7.  And also, you need to set
> > TRUE smaller than etot_conv_thr, saying 1.D-8.
> >
> > Hope it help.
> >
> > Yours sincerely,
> > Ding
> > 2007-07-13
> > ______________________________________________
> >
> > ======= 2007-07-13 16:27:54 You have written: =======
> >
> > >hello all
> > >i am doing relax.
> > >in my inputfile,
> > >i use  etot_conv_thr=1.D-6
> > >  forc_conv_thr=1.D-6
> > >and the output is
> > >   atom   1 type  1   force =     0.00000290    0.00000095   -
> > 0.00000364
> > >     atom   2 type  1   force =     0.00000081    -0.00000108
> > 0.00000033
> > >     atom   3 type  1   force =    -0.00000435   -0.00000425   -
> > 0.00000160
> > >     atom   4 type  1   force =    -0.00000312   -0.00000321   -
> > 0.00000080
> > >     atom   5 type  1   force =    - 0.00000446   -0.00000036   -
> > 0.00000273
> > >     atom   6 type  1   force =    -0.00000048    0.00000230
> > 0.00000112
> > >     atom   7 type  1   force =     0.00000164    0.00000118
> > 0.00000060
> > >     atom   8 type  1   force =     0.00000131   -0.00000040
> > 0.00000145
> > >     atom   9 type  2   force =    -0.00000362    0.00000154   -
> > 0.00000201
> > >     atom  10 type  2   force =    -0.00000029    0.00000191
> > 0.00000302
> > >     atom  11 type  2   force =     0.00000576   -0.00000134
> > 0.00000194
> > >     atom  12 type  2   force =     0.00000390    0.00000276
> > 0.00000233
> > >
> > >Total force =     0.000015     Total SCF correction =     0.000054
> > >     SCF correction compared to forces is too large, reduce conv_thr
> > >
> > >     The maximum number of steps has been reached.
> > >my qustion is ,force at every atom is ok ,but why  the program asks to
> > >reduce conv_thr
> > >my conv_thr is not enough small ?
> > >or my total relax step (50) is not adequate?
> > >is there any principle about these parameter?
> > >need your help
> > >thanks a lot
> > >--
> > >Xu Yuehua
> > >physics Department of Nanjing university
> > >China
> > >
> > >_______________________________________________
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> > >
> >
> > = = = = = = = = = = = = = = = = = = = =
> >
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>
>
>
> --
> Xu Yuehua
> physics Department of Nanjing university
> China
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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