[Pw_forum] pseudopotential for Sodium

[Ananya Mondal]

Hi Gironcoli & Fang,
Thanks for your reply.
I am facing some problem to generate the PP from the atomic code.
here is my inputs.
pseudotype=1
 &input
   title='Na', zed=11.0, rel=1,
   config='[Ne] 3s1 3p0 3d-2', iswitch=3,
   dft='PBE'
 /
 &inputp
   pseudotype=1,
   file_pseudopw='Na.pbe-tm.UPF',
   author='ADC', lloc=2, tm=.true.
   zval=9.0
 /
5
2S  1  0  2.00  0.00  1.50  1.80  0.0
3S  2  0  1.00  0.00  1.50  1.80  0.0
2P  2  1  6.00  0.00  1.50  2.00  0.0
3P  3  1  0.00  0.00  1.50  2.00  0.0
3D  3  2 -2.00  0.30  2.00  2.00  0.0

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ld1_readin : error #         1
     Two wavefunctions for the same l
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

pseudotype=2,
 &input
   title='Na', zed=11.0, rel=1,
   config='[Ne] 3s1 3p0 3d-2',
   iswitch=3,  dft='PBE'
 /
 &inputp
   pseudotype=2,
   file_pseudopw='Na.pbe-tm.UPF',
   author='ADC', lloc=2, tm=.true.
   zval=9.0
 /
5
2S  1  0  2.00  0.00  1.50  1.80  0.0
3S  2  0  1.00  0.00  1.50  1.80  0.0
2P  2  1  6.00  0.00  1.50  2.00  0.0
3P  3  1  0.00  0.00  1.50  2.00  0.0
3D  3  2 -2.00  0.30  2.00  2.00  0.0

       WARNING! Expected number of nodes:   1=     2-  0-  1, number
of nodes found:  2.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wavefunction)


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from run_pseudo : error #         1
     Errors in PS-KS equation
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


On 8/28/12, Stefano de Gironcoli <degironc at sissa.it> wrote:
> Dear Ananya.
>
> If I remember correctly, in the ps-library distribution
> <http://www.qe-forge.org/gf/project/pslibrary/frs/>
> there is a Na US pseudopotential with s and p semicore states
>
> you can modify the input to make it NC (the US generation is actually a
> 2-step process in which the NC version is generated first).
>
> It's probably going to be a hard pseudo.
>
> HTH
>
> stefano
>
> PS: please don't forget to include your affiliation in your posts. thanks
>
> -
> Stefano de Gironcoli
> SISSA and DEMOCRITOS
>
> On 08/28/2012 08:03 AM, Yue-Wen Fang wrote:
>> May be you can generate the pp  using ld1.x and test it by yourself. But
>> it
>> not very simple
>>
>> Y.-W. Fang
>>
>>
>> 2012/8/28 Ananya Mondal <ananyamondol3 at gmail.com>
>>
>>> Including s and p semicore states in valence.
>>>
>>> On 8/27/12, Ananya mondal <ananyamondol3 at gmail.com> wrote:
>>>> Dear quantum-espresso users,
>>>> I'm looking for a PBE type Norm-conserving Troullier Martins
>>>> pseudopotential  pseudopotential for Sodium.
>>>> Thanks
>>>> Ananya
>>>>
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>>
>>
>>
>>
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