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

[Gabriele Sclauzero]

Dear Wei Zhou,

   you are strongly encouraged to move to the latest version of PWscf (which you can 
download from www.quantum-espresso.org or qe-forge.org), unless you have a specific reason 
(other than "I don't want to make any little effort in learning how to use the new input 
syntax") to use a very old version such that you mention (about 8 yrs old!).
   The older versions are no more maintained and lack of many interesting features and 
improvements that have been added with time and that you may need sooner or later.
   Moreover, I think you will not get much assistance from the developers or from the 
forum users if you insist in using that version.
   You will not even be able to understand the large number of examples which are included 
in the latest versions if you don't know the current input syntax of the code (which has 
more or less stabilized in the last years).

Hope I've convinced you,


Cheers

GS

Wei Zhou wrote:
> 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 <mailto: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 <http://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
>     <mailto: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 <mailto:zdw2000 at gmail.com>
> 
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> 
> 
> 
> 
>     -- 
>     ____________________________________
>     Hui Wang
>     School of physics, Nankai University, Tianjin, China
> 
>     _______________________________________________
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> 
> 
> 
> 
> -- 
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
> 
> 
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-- 


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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
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| email: sclauzer at sissa.it                         |
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