[Pw_forum] Error by generating pseudopotential
Ricardo Afonso
ricardo at df.ufscar.br
Sat Jun 3 19:32:02 CEST 2017
I'm attaching the input and output. It looks everything worked out. I'm
gonna run some tests.
On 3 June 2017 at 14:24, Ricardo Afonso <ricardo at df.ufscar.br> wrote:
> I have tried the last option, which would be inserting lnc2paw = .true. By
> what I've understood, that will construct a pseudopotential with norm
> conserving. Is that right?
>
> Although I have got this error after trying this option.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
> Error in routine run_pseudo (1):
> Errors in PS-KS equation
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
> Any guess of what is going wrong now? I'm sorry but I'm not an expert on
> generating pseudopotential.
>
> Thanks a lot.
>
> On 3 June 2017 at 11:11, Ary Junior <aryjunior at gmail.com> wrote:
>
>> Hi,
>>
>> According to the source code 5.3.0, in the subroutine gener_pseudo
>> (atomic/src/gener_pseudo.f90), since you have lpaw = .true. and tm =
>> .true., the PS-WF should be computed with the subroutine compute_phi_tm
>> (atomic/src/compute_phi_tm.f90). There is an input variable lnc2paw,
>> which is .false. by default. I think that it tells whether the PAW dataset
>> is generate from the NC PS-WF, but I think it's still not documented. This
>> issue has recently been discussed in this forum at
>>
>> https://www.mail-archive.com/pw_forum@pwscf.org/msg31248.html
>>
>> I think you can follow this thread or try to set lnc2paw = .true.. I have
>> never tried it.
>>
>> Ary Ferreira
>>
>> FAPESP postdoctoral fellow
>> UFSCar - Brazil
>>
>>
>> On Sat, Jun 3, 2017 at 10:00 AM, Ricardo Afonso <ricardo at df.ufscar.br>
>> wrote:
>>
>>> 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
>>>
>>> _______________________________________________
>>> 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
>
--
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/20170603/7a2c1b22/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 ,
!rcloc = 2.7 ,
tm = .true. ,
nlcc = .true. ,
!rcore = 0.7 ,
!rho0 = 0.01 ,
lnc2paw = .true.
!lgipaw_reconstruction =.true.
lpaw = .true. ,
which_augfun = 'GAUSS' ,
rmatch_augfun = 0.59 ,
author = 'RJSA' ,
/
5
3D 3 2 4.000 0.000000000 0.80 0.80 1.5
3D 3 2 3.000 0.000000000 0.80 0.80 2.5
4S 1 0 2.000 0.000000000 2.40 2.40 0.5
4P 2 1 0.000 -0.096146419 3.20 3.20 0.5
4P 2 1 0.000 -0.092662229 3.20 3.20 1.5
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PPGen.out
Type: application/octet-stream
Size: 16668 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170603/7a2c1b22/attachment.obj>
More information about the users
mailing list