[Pw_forum] Problem with ld1.x

[elchatz at auth.gr]

Thank you,

I have tried before with atomPAW, but I have given that up. It seems  
that there is more experience shared with ld1.x in the literature so I  
thought I should give it a try.

So, to be clear, when you say all-electron list you mean this:

config='[Kr] 4d5 5s1'

?




Quoting Lorenzo Paulatto <paulatz at gmail.com>:

> it means that one of the orbitals you put in the pseudo configuration,
> was not computed in the all-electron calculation. Every label that
> appears in the list of the pseudo-orbitals must also appear in the
> all-electron list, if for some reason it cannot be computed (i.e.
> because it is not bound) you can specify negative occupation to skip it.
>
> hth
>
> p.s. Molybdenum is a really hard case, I recommend:
> 1. you use a pseudo from an online library instead, unless you have a
> really good reason (pslibrary, GBRV,..)
> 2. you start from an existing input file, i.e. from the pslibrary
> 3. you brew a big cup of coffee
> 4. you test it properly
>
> On 26/01/18 14:07, elchatz at auth.gr wrote:
>> Hello all,
>>
>> I am having a hard time understanding this error in ld1.x
>>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>        Error in routine ld1_setup (4):
>>        no all electron for this ps
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> I am trying to create a US pseudopotential for Mo. The all-electron
>> runs ok on its own with the following configuration:
>>
>>    &input
>>      title='Mo',
>>      zed=42.,
>>      rel=1,
>>      config='[Kr] 4d5 5s1',
>>      iswitch=1,
>>      dft='PZ'
>> /
>>
>> However, when I add the cards for PP generation, it fails giving the
>> previous error.
>>
>> I copied the configuration from pslibrary, but I have added the Mo 3d
>> states in the valence.
>>
>>
>>
>>
>>
>
> --
> Lorenzo Paulatto - Paris
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-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109