[Pw_forum] can some one give me a example input for pwscf1.02?

[xirainbow]

Dear Zhou:

I searched the forum and found a input file at *Dec 2002.*
I hope it can help you. And I think you can find more input file in the mail
list.
This is web:
http://www.democritos.it/pipermail/pw_forum/2002-December/000012.html
The input file is at the end of this mail.

Furthermore, I think gbd mode can give you some help about how it works.
You can go into gdb mode by doing the following  steps(You can find more
information at http://blog.sina.com.cn/s/blog_5f15ead20100gido.html):
@>./configure --disable-parallel FFLAGS="-g" CFLAGS="-g"
@>make pw
@>cd /home/raman/espresso/example/example01/result
@>gdb /home/raman/espresso/PW/pw.x
@>start <*.scf.in> *.scf.out
@>step



  &INPUT   ibrav=  4, celldm(1)=12.5680,celldm(3)=2.5,nat=22,ntyp=3,
     pseudop(1)='Sn.lda',
   pseudop(2)='Si.vbc',
    pseudop(3)='H.lda',
     pseudo_dir = '../../../PWSCF/pseudo/',
     fixatom=0,
     isolve=1,
     iswitch=1,
     nbnd=40,
     degauss=0.002,
     ltaucry=.false.,
    lxkcry=.true.,
     tmp_dir='/tmp/',
    ecut(1) =12.0,
     beta(1) = 0.3,
     tr2 =  1.0d-16,
     lforce=.true., lstres=.false.,
    output_pot='sqrtpot',
 /
    0.000000000  -0.000000000   1.178356164  1
   -0.155714495  -0.269705458   0.932688714  2
    0.311428962  -0.000000000   0.932688714  2
   -0.155714495   0.269705458   0.932688714  2
    0.000000000  -0.000000000   0.789570385  2
   -0.500000000  -0.288675135   0.859209179  2
    0.500000000   0.288675135   0.859209179  2
    0.000000000  -0.000000000   0.468890247  2
   -0.500000000  -0.288675135   0.523201586  2
    0.500000000   0.288675135   0.523201586  2
   -0.338959747  -0.000000000   0.414491591  2
    0.169479884  -0.293547752   0.414491591  2
    0.169479884   0.293547752   0.414491591  2
   -0.336726252  -0.000000000   0.085119367  2
    0.168363136  -0.291613492   0.085119367  2
    0.168363136   0.291613492   0.085119367  2
   -0.166666667  -0.288675135  -0.006575914  2
   -0.166666667   0.288675135  -0.006575914  2
    0.333333333   0.000000000  -0.006575914  2
   -0.166666667  -0.288675135  -0.221469463  3
   -0.166666667   0.288675135  -0.221469463  3
    0.333333333   0.000000000  -0.221469463  3
  'Sn' 1 1 1.0
  'Si'  1 2 1.0
  'H'  1 3 1.0
 0
 3 3 1 0 0 0

Wish you good luck.


On Tue, Feb 23, 2010 at 8:31 AM, Wei Zhou <zdw2000 at gmail.com> wrote:

> I just want to read the program of pwscf1.02, but I cannot find any example
> input ,perhaps it is too old ,but it is simple than the newer version.
> so any help will be appreciated.
>
> --
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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