[Pw_forum] Zn pseudopotential

[Malgorzata Wierzbowska]

On Wed, 20 Dec 2006, Amin Babazadeh wrote:


   I can't reproduce your error. I run exactly the same.
   Maybe there is some mistype in the input which I don't see....
   How do you run it?
   Do you have this input in "file.in"
   and you run:   "ld1.x < file.in"  ?
   Maybe in the way you run the code ld1 does not see the input data....
   ... just a guess.....

   Gosia


> Dear Dr.Malgorzata
> Thanks a lot for your help.i put what you write me in a file and i run
> espresso-2.1.3/atomic/ld1.x
> but this error happened.
>
> from ld1_readin : error #        17
>    reading input namelist
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>    stopping ...
> I know that my question is simple but i hadn't made pseudopotential until i
> saw your mail.for solving problem i looked at the ld1_readin.f90 but there
> are many parameters in it that i don't know which one is necessary to write
> in the input file.
> would you please help me and tell me what i should add your written file?i
> wrote exactly
> &input
>     atom='Zn',
>     config='[Ar] 3d10.0 4s2.0 4p0.0 ',
>     dft='pz'
>     rlderiv=3.0,
>     eminld=-3.0,
>     emaxld= 1.0
>     nld=3
>     iswitch=3
> /
> &inputp
>  pseudotype=1,
>  lloc=0,
>  file_pseudopw='Zn.mt'
>  rho0=0.01
> /
> 3
> 4P  2  1  0.00  0.00  2.50  2.50
> 3D  3  2 10.00  0.00  1.20  1.20
> 4S  1  0  2.00  0.00  2.20  2.20
> &test
> ecutmin=100.0, ecutmax=200.0, decut=20.0
> /
> 3
> 4P  2  1  0.00  0.00  2.50  2.50
> 3D  3  2 10.00  0.00  1.20  1.20
> 4S  1  0  2.00  0.00  2.20  2.20
>
> thanks a lot for your help
> sincerely yours
> amin
>
>
> On 12/19/06, Malgorzata Wierzbowska <wierzbom at ts.infn.it> wrote:
>> 
>> On Tue, 19 Dec 2006, Amin Babazadeh wrote:
>> 
>> 
>>   For the generation of Zn PP you can use espresso/atomic/ld1.x.
>>   There is an example of the input below.
>>   Be ware: necessary energy cutoff will be high if you include d-shell.
>> 
>> ===============================================
>> &input
>>       atom='Zn',
>>       config='[Ar] 3d10.0 4s2.0 4p0.0 ',
>>       dft='pz'
>>       rlderiv=3.0,
>>       eminld=-3.0,
>>       emaxld= 1.0
>>       nld=3
>>       iswitch=3
>>   /
>> &inputp
>>    pseudotype=1,
>>    lloc=0,
>>    file_pseudopw='Zn.mt'
>>    rho0=0.01
>> /
>> 3
>> 4P  2  1  0.00  0.00  2.50  2.50
>> 3D  3  2 10.00  0.00  1.20  1.20
>> 4S  1  0  2.00  0.00  2.20  2.20
>> &test
>> ecutmin=100.0, ecutmax=200.0, decut=20.0
>> /
>> 3
>> 4P  2  1  0.00  0.00  2.50  2.50
>> 3D  3  2 10.00  0.00  1.20  1.20
>> 4S  1  0  2.00  0.00  2.20  2.20
>> ==================================================
>> 
>> Gosia
>> 
>> 
>> 
>> > dear Xunlei
>> > i know there are some pseudopotential in Pwscf web site but for Zn all
>> of
>> > them have been made by USPP i need some other pseudopotential that has
>> been
>> > made for example by NCPP.
>> > Sincerely yours
>> > amin
>> >
>> > On 12/19/06, Xunlei Ding <ding at sissa.it> wrote:
>> >>
>> >> Dear Amin,
>> >> Here you can find some:
>> >> http://www.pwscf.org/pseudo/1.3/html/Zn.html
>> >>
>> >> Yours sincerely,
>> >> Ding
>> >>
>> >> Amin Babazadeh wrote:
>> >>
>> >> > Dear users
>> >> > I am looking for Zn pseudopotential which hasn't been made by
>> >> > USPP.would you please tell me where can i find it.
>> >> > I will appreciate if anybody give it to me.
>> >> > Sincerely yours
>> >> >
>> >> > --
>> >> > AMIN
>> >>
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>> >
>> >
>> >
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