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

[Wei Zhou]

thank you for your reply, but I cannot find this pseudopotential
pseudop(2)='Si.vbc',
    pseudop(3)='H.lda' anywhere,  it is a little difficult to find the old
format pseudopotential.


2010/2/23 xirainbow <nkxirainbow at gmail.com>

> 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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