[Pw_forum] psudopotential generation

[anyy zsj]

Thank you very much!
After choosing the local reference as:
2
3S 1 0 2.00 0.00 1.1 1.1
3P 2 1 6.00 0.00 1.2 1.2
The problem has gone. But could you give me some short explanation
about this? In your "Notes on pseudopotential generation" , it is said
"The general rule is that if your atom has states
up to l = lc in the core, you need a PP with angular momenta up to l =
lc + 1." I am always following this rules. Is there some
misinterpretation here?





2014-05-14 19:53 GMT+08:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:
> Remove all references to 4s and 4p states
>
> P.
>
> On Wed, 2014-05-14 at 14:28 +0800, anyy zsj wrote:
>> Dear all:
>>       I tried to produce a pseudopotential of K including the 3s and 3p
>> electrons in the valence with the following input:
>>
>> &input
>>    title='K',
>>    prefix='K',
>>    zed=19,
>>    config='1s2 2s2 2p6 3s2 3p6 3d0 4s1 4p0 ',
>>    rel=1,
>>    iswitch=3,
>>    dft='PBE',
>>  /
>>  &inputp
>>    pseudotype=2,
>>    lloc=2,
>>    file_pseudopw='K.UPF',
>>    tm=.true.,
>> /
>> 3
>> 3S 1 0 2.00 0.00 1.1 1.1
>> 3P 2 1 6.00 0.00 1.2 1.2
>> 3D 3 2 0.00 0.00 1.3 1.3
>>  &test
>>  configts(1)= '3s2 3p6 3d0 4s1 4p0',
>>  /
>>
>> I always got the error message:
>> giving up minimization, the error is still        NaN
>> I searched a lot in the list but find no answers about this problem.
>> So could you give me some suggestions on how to generate such a
>> pseudopotentials. Thank you very much!
>>
>> An
>> Peking Unversity
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>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
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