Hi, I guess you know the following document
http://www.quantum-espresso.org/wp-content/uploads/Doc/pseudo-gen.pdf It was written by an expert. Read it carefully and try to run all the atomic tests before go to the solid-state calculations with plane waves. Ary Ferreira FAPESP postdoctoral fellow UFSCar - Brazil On Sat, Jun 3, 2017 at 2:32 PM, Ricardo Afonso <[email protected]> wrote: > 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 <[email protected]> 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 <[email protected]> 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/[email protected]/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 <[email protected]> >>> 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 <[email protected]> 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 <[email protected]> >>>>> 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 >>>>>> [email protected] >>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>> >>>>> >>>>> >>>>> >>>>> -- >>>>> http://lattes.cnpq.br/8221674673413336 >>>>> >>>>> _______________________________________________ >>>>> Pw_forum mailing list >>>>> [email protected] >>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>> >>>> >>>> >>>> >>>> -- >>>> Ricardo Afonso >>>> Student of Magnetism and Superconductivity Group >>>> Federal University of Sao Carlos >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> >>> -- >>> http://lattes.cnpq.br/8221674673413336 >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- http://lattes.cnpq.br/8221674673413336
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