[Pw_forum] pseudo potential generation problem

[Guido Fratesi]

Dear Yumin,
try changing
   5S  1  0  2.00  0.50  2.10  2.60  0.00
to
   5S  1  0  2.00  0.00  2.10  2.60  0.00
(a value different from zero means that you are specifying the energy 
for an empty state, which is what you might want to do in order to add a 
second projector for the same state, in that case with charge=0)
Hope this helps,
Guido

On Mon, 15 Dec 2008, yumin qian wrote:

>>
>> Dear PWSCF users
>>
>        I  meet a problem in pseudo potential generation using the 'atomic'
> package
>        I meet various problems such as
>      from run_pseudo : error #         1
>     Errors in PS-KS equation
>
>
>
>      from ld1_readin : error #         1
>     unbound states must be empty
>
>
>     from ld1_readin : error #         1
>     only one local channel
>
>
>       I think all of the problems arise from the wrong setting of
> PseudoPotentialGenerationCards
>        my question is  how to set this section to avoid this error .Is
> there a general reference about the setting of this section ?
> I look into the atomic_doc folder ,but I can not  find the solution .
>
> this is my input file
> &input
>        title='Sr',
>        zed=38.0,
>        rel=0,
>        iswitch=3,
>        rlderiv=2.50,
>        eminld=-4.0,
>        emaxld=4.0,
>        deld=0.02,
>        config='[Kr] 5s2 5p0',
>        dft='LDA'
> /
> &inputp
>        pseudotype=2,
>        lloc=0,
>        file_pseudopw='Sr_LDA_TM.UPF',
>        nlcc=.true.,
>        tm=.true.,
>        rcore=1.2,
>        rcloc=2.0
> /
> 2
> 5P  2  1  0.00  0.00  2.20  3.40  0.00
> 5S  1  0  2.00  0.50  2.10  2.60  0.00
> ~
>
> the output gives :
>      from ld1_readin : error #         1
>     unbound states must be empty
>
>
> Can anyone help me , many thanks.
>
>
>
>

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy