[Pw_forum] Error by generating pseudopotential

[Ricardo Afonso]

If I set the variable lpaw=.false. then I have a USPP, which I have not
tested yet. Could you explain why lpaw=.true. in this case brings me a zero
bmatrix?
Thanks a lot.

On 2 June 2017 at 20:56, Ary Junior <aryjunior at gmail.com> wrote:

> Hi,
>
> Without any information about your USPP, I think that something is wrong
> with the B_ij matrix. Its inverse is necessary to construct the projectors.
> Look for the string "The bmat matrix" in your output file and check whether
> the matrix makes sense for you. What about the rcut, rcutus and reference
> energies of additional projectors?
>
> Ary Ferreira
>
> FAPESP postdoctoral fellow
> UFSCar - Brazil
>
>
> On Fri, Jun 2, 2017 at 10:14 AM, Ricardo Afonso <ricardo at df.ufscar.br>
> wrote:
>
>> Dear QE users,
>>
>> I have tried to generate a pseudo potential, fully relativistic, for Co.
>> Unfortunately I got the following error, which might be a bug. Does
>> anyone know what could possibly be wrong?
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%%
>>      Error in routine invmat (1):
>>      error in DGETRF
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%%
>>
>> Thank you all in advance.
>>
>> --
>> Ricardo Afonso
>> Student of Magnetism and Superconductivity Group
>> Federal University of Sao Carlos
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> http://lattes.cnpq.br/8221674673413336
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Ricardo Afonso
Student of Magnetism and Superconductivity Group
Federal University of Sao Carlos
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170603/be08a677/attachment.html>
-------------- next part --------------
 &INPUT
                     iswitch = 3 ,
                         zed = 27 ,
                      config = '[Ar] 3d7.0 4s2.0 4p0.0' ,
                    rel_dist = 'energy' ,
                         rel = 2 ,
                 max_out_wfc = 7 ,
                         dft = 'PBE' ,
                       title = 'Co' ,
                      prefix = 'Co-rel' ,
                   verbosity = 'high' ,
                        !latt = 0 ,
                        !isic = 0 ,
                         vdw = .false. ,
                         nld = 3 ,
                     rlderiv = 2.90 ,
                        deld = 0.01 ,
                      eminld = -4 ,
                      emaxld = 4 , 
/
 &InputP
                  pseudotype = 3 ,
               file_pseudopw = 'Co.rel-pbe.kjpaw.UPF' ,
                        lloc = 1 ,
                          tm = .true. ,
                        nlcc = .true. ,
               		!rcore = 0.7 ,
                        !rho0 = 0.01 ,
                        lpaw = .true. ,
                which_augfun = 'PSQ' ,
               rmatch_augfun = 0.56 ,
                      author = 'RJSA' ,
 /
  5 
  3D  3   2    4.000     0.000000000   1.80   1.80  1.5
  3D  3   2    3.000     0.000000000   1.80   1.80  2.5
  4S  1   0    2.000     0.000000000   1.90   1.90  0.5
  4P  2   1    0.000    -0.096146419   2.20   2.20  0.5
  4P  2   1    0.000    -0.092662229   2.70   2.70  1.5
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PPGen.out
Type: application/octet-stream
Size: 7731 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170603/be08a677/attachment.obj>