<div dir="ltr"><div class="gmail_default" style="font-size:small">Hi,<br><br></div><div class="gmail_default" style="font-size:small">Try the pslibrary by Prof. Andrea Dal Corso (<a href="http://www.quantum-espresso.org/pseudopotentials/pslibrary/">http://www.quantum-espresso.org/pseudopotentials/pslibrary/</a>) for multiple channel pseudopotentials.<br><br></div><div class="gmail_default" style="font-size:small">best, sonu  <br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)"><b>===============================================<br></b></span></span><div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)">With kind regards,<span></span><br></span></span></div><div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)">Dr. S Kumar, Post doctoral fellow<br></span></span></div><span><div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)">Physical Sciences and Engineering  Divison,<span></span><br></span></span></div></span><div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)">IBN Sina Building, </span>KAUST, <br>Thuwal, KSA<br></span></div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)"><b>===============================================</b></span></span></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Sun, Jun 4, 2017 at 1:24 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">That document only covers the simplest case: single-channel normconserving<br>
<br>
Paolo<br>
<div><div class="h5"><br>
On Sat, Jun 3, 2017 at 8:37 PM, Ary Junior <<a href="mailto:aryjunior@gmail.com">aryjunior@gmail.com</a>> wrote:<br>
> Hi,<br>
><br>
> I guess you know the following document<br>
><br>
> <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/pseudo-gen.pdf" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/wp-content/uploads/Doc/<wbr>pseudo-gen.pdf</a><br>
><br>
> It was written by an expert. Read it carefully and try to run all the atomic<br>
> tests before go to the solid-state calculations with plane waves.<br>
><br>
> Ary Ferreira<br>
><br>
> FAPESP postdoctoral fellow<br>
> UFSCar - Brazil<br>
><br>
><br>
> On Sat, Jun 3, 2017 at 2:32 PM, Ricardo Afonso <<a href="mailto:ricardo@df.ufscar.br">ricardo@df.ufscar.br</a>> wrote:<br>
>><br>
>> I'm attaching the input and output. It looks everything worked out. I'm<br>
>> gonna run some tests.<br>
>><br>
>> On 3 June 2017 at 14:24, Ricardo Afonso <<a href="mailto:ricardo@df.ufscar.br">ricardo@df.ufscar.br</a>> wrote:<br>
>>><br>
>>> I have tried the last option, which would be inserting lnc2paw = .true.<br>
>>> By what I've understood, that will construct a pseudopotential with norm<br>
>>> conserving. Is that right?<br>
>>><br>
>>> Although I have got this error after trying this option.<br>
>>><br>
>>><br>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
>>>      Error in routine run_pseudo (1):<br>
>>>      Errors in PS-KS equation<br>
>>><br>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
>>><br>
>>> Any guess of what is going wrong now? I'm sorry but I'm not an expert on<br>
>>> generating pseudopotential.<br>
>>><br>
>>> Thanks a lot.<br>
>>><br>
>>> On 3 June 2017 at 11:11, Ary Junior <<a href="mailto:aryjunior@gmail.com">aryjunior@gmail.com</a>> wrote:<br>
>>>><br>
>>>> Hi,<br>
>>>><br>
>>>> According to the source code 5.3.0, in the subroutine gener_pseudo<br>
>>>> (atomic/src/gener_pseudo.f90), since you have lpaw = .true. and tm = .true.,<br>
>>>> the PS-WF should be computed with the subroutine compute_phi_tm<br>
>>>> (atomic/src/compute_phi_tm.<wbr>f90). There is an input variable lnc2paw, which<br>
>>>> is .false. by default. I think that it tells whether the PAW dataset is<br>
>>>> generate from the NC PS-WF, but I think it's still not documented. This<br>
>>>> issue has recently been discussed in this forum at<br>
>>>><br>
>>>> <a href="https://www.mail-archive.com/pw_forum@pwscf.org/msg31248.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/<wbr>pw_forum@pwscf.org/msg31248.<wbr>html</a><br>
>>>><br>
>>>> I think you can follow this thread or try to set lnc2paw = .true.. I<br>
>>>> have never tried it.<br>
>>>><br>
>>>> Ary Ferreira<br>
>>>><br>
>>>> FAPESP postdoctoral fellow<br>
>>>> UFSCar - Brazil<br>
>>>><br>
>>>><br>
>>>> On Sat, Jun 3, 2017 at 10:00 AM, Ricardo Afonso <<a href="mailto:ricardo@df.ufscar.br">ricardo@df.ufscar.br</a>><br>
>>>> wrote:<br>
>>>>><br>
>>>>> If I set the variable lpaw=.false. then I have a USPP, which I have not<br>
>>>>> tested yet. Could you explain why lpaw=.true. in this case brings me a zero<br>
>>>>> bmatrix?<br>
>>>>> Thanks a lot.<br>
>>>>><br>
>>>>> On 2 June 2017 at 20:56, Ary Junior <<a href="mailto:aryjunior@gmail.com">aryjunior@gmail.com</a>> wrote:<br>
>>>>>><br>
>>>>>> Hi,<br>
>>>>>><br>
>>>>>> Without any information about your USPP, I think that something is<br>
>>>>>> wrong with the B_ij matrix. Its inverse is necessary to construct the<br>
>>>>>> projectors. Look for the string "The bmat matrix" in your output file and<br>
>>>>>> check whether the matrix makes sense for you. What about the rcut, rcutus<br>
>>>>>> and reference energies of additional projectors?<br>
>>>>>><br>
>>>>>> Ary Ferreira<br>
>>>>>><br>
>>>>>> FAPESP postdoctoral fellow<br>
>>>>>> UFSCar - Brazil<br>
>>>>>><br>
>>>>>><br>
>>>>>> On Fri, Jun 2, 2017 at 10:14 AM, Ricardo Afonso <<a href="mailto:ricardo@df.ufscar.br">ricardo@df.ufscar.br</a>><br>
>>>>>> wrote:<br>
>>>>>>><br>
>>>>>>> Dear QE users,<br>
>>>>>>><br>
>>>>>>> I have tried to generate a pseudo potential, fully relativistic, for<br>
>>>>>>> Co.<br>
>>>>>>> Unfortunately I got the following error, which might be a bug. Does<br>
>>>>>>> anyone know what could possibly be wrong?<br>
>>>>>>><br>
>>>>>>><br>
>>>>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
>>>>>>>      Error in routine invmat (1):<br>
>>>>>>>      error in DGETRF<br>
>>>>>>><br>
>>>>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
>>>>>>><br>
>>>>>>> Thank you all in advance.<br>
>>>>>>><br>
>>>>>>> --<br>
>>>>>>> Ricardo Afonso<br>
>>>>>>> Student of Magnetism and Superconductivity Group<br>
>>>>>>> Federal University of Sao Carlos<br>
>>>>>>><br>
>>>>>>> ______________________________<wbr>_________________<br>
>>>>>>> Pw_forum mailing list<br>
>>>>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>>>>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>>>>>><br>
>>>>>><br>
>>>>>><br>
>>>>>><br>
>>>>>> --<br>
>>>>>> <a href="http://lattes.cnpq.br/8221674673413336" rel="noreferrer" target="_blank">http://lattes.cnpq.br/<wbr>8221674673413336</a><br>
>>>>>><br>
>>>>>> ______________________________<wbr>_________________<br>
>>>>>> Pw_forum mailing list<br>
>>>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>>>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>>>>><br>
>>>>><br>
>>>>><br>
>>>>><br>
>>>>> --<br>
>>>>> Ricardo Afonso<br>
>>>>> Student of Magnetism and Superconductivity Group<br>
>>>>> Federal University of Sao Carlos<br>
>>>>><br>
>>>>> ______________________________<wbr>_________________<br>
>>>>> Pw_forum mailing list<br>
>>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>>>><br>
>>>><br>
>>>><br>
>>>><br>
>>>> --<br>
>>>> <a href="http://lattes.cnpq.br/8221674673413336" rel="noreferrer" target="_blank">http://lattes.cnpq.br/<wbr>8221674673413336</a><br>
>>>><br>
>>>> ______________________________<wbr>_________________<br>
>>>> Pw_forum mailing list<br>
>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>>><br>
>>><br>
>>><br>
>>><br>
>>> --<br>
>>> Ricardo Afonso<br>
>>> Student of Magnetism and Superconductivity Group<br>
>>> Federal University of Sao Carlos<br>
>><br>
>><br>
>><br>
>><br>
>> --<br>
>> Ricardo Afonso<br>
>> Student of Magnetism and Superconductivity Group<br>
>> Federal University of Sao Carlos<br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
><br>
><br>
><br>
><br>
> --<br>
> <a href="http://lattes.cnpq.br/8221674673413336" rel="noreferrer" target="_blank">http://lattes.cnpq.br/<wbr>8221674673413336</a><br>
><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
<br>
<br>
<br>
--<br>
</div></div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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</div></div></blockquote></div><br></div></div>