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
&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
PPGen.out
Description: Binary data
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