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
&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
PPGen.out
Description: Binary data
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