[Pw_forum] error on the pseudo wavefunction

[Tram Bui]

Dear Zurich,
    Thank you very much for your respond. I tried the configuration you
suggested and it gave me an error saying :
from run_pseudo : error #         1
     Errors in PS-KS equation
 I think it should be 1 for "nns" of the 6s states. But I actually don't
have much background on the whole pseudo potential thing, so I don't know
what cause the 6s and 5s pseudo wavefunction turned out to be the same on
my ld1ps.wfc output file. Would it be something else in my input file?

I really appreciate all the helps,
Tram
On Tue, Jan 3, 2012 at 3:09 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>wrote:

>
> Dear Tram Bui,
>
>  Shouldn't you increase the value of 'nns' for the wave functions that you
> want to become 6s-like? This is what I have understood:
>
>
>  6S 2 0 1.00 0.00 4.30 4.50
>  6S 2 0 0.00 0.10 4.00 4.50
>  5P 2 1 6.00 0.00 1.60 1.60
>  5S 1 0 2.00 0.00 1.40 1.40
>
> The first column is "just" a label, the second one the principal quantum
> number of the _pseudo_ atom: "1 0" in the second and third column means
> node-less s wave function (like 1s of hydrogen), "2 0" has one node (like
> 2s of Li), "2 1" is the node-less p wave function (like 2p of oxygen), etc.
>
>  Hopefully this helps.
>
>    Greetings from Zurich (and Happy New Year to every one),
>
>       apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
> -=*=-=*=-=*=-=*=-
>  Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>  Physikalisch-Chemisches Institut der Universitaet Zuerich
>  Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
>
> On Tue, 3 Jan 2012, Tram Bui wrote:
>
>  Dear Everyone,
>>      I ran a ld1.x calculation with the following input file. And for the
>> output, the ld1ps.wfc file, I got a similar results for both the 5s and 6s
>> pseudo wavefunction which is not correct.  Would anyone please give me a
>> suggestion on what might have been the reason? here is the input file I
>> used:
>>
>>  &input
>>      title='Cs',
>>      zed=55.0,
>>      iswitch=3,
>>      rel=1,
>>      dft='PBE',
>>      config='[Kr] 4d10 5s2 5p6 6s1 ',
>>
>>      rlderiv=4.30,
>>      eminld=-8.0,
>>      emaxld=3.0,
>>      deld=0.01d0,
>>      nld=3,
>> /
>>  &inputp
>>      lloc=0,
>>      pseudotype=3,
>>      rho0=0.01,
>>      file_pseudopw='Cs.uspp-tb.UPF'
>> /
>> 4
>> 6S 1 0 1.00 0.00 4.30 4.50
>> 6S 1 0 0.00 0.10 4.00 4.50
>> 5P 2 1 6.00 0.00 1.60 1.60
>> 5S 1 0 2.00 0.00 1.40 1.40
>>
>> Regards,
>>
>> Tram Bui
>>
>> M.S. Materials Science & Engineering
>> trambui at u.boisestate.edu
>>
>
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>


-- 
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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