[Pw_forum] generating a La US-PP with 4f valence

[J. D. Burton]

Dear everyone,

I am trying to apply LDA+U to the unoccupied 4f states of La, but the US-PP
for La on the pwscf website (La.pbe-nsp-van.UPF) is generated with maximum
angular momentum component = 2. I need to do this to push the unoccupied La
4f states further up in energy away from the Ti d states in LaTiO3. The
hybridization between La 4f and Ti d states in this material is unphysical,
and causes problems.

Anyway... I've been trying to use the ld1.x program to generate such a
creature but I've had no success. The main problem seems to have nothing to
do with the 4f states, but rather the "semicore" 5s and 5p states which must
be included. Here is my input file:

&input
    title='La',
    zed=57.,
    rel=1,
    config='[Xe] 5d1.0 6s1.5 6p0.25 4f0.25',
    iswitch=3,
    dft='PZ',
    verbosity='high',
/
 &inputp
   zval=11,
   lloc=-1,
   rcloc=3.0,
   pseudotype=3,
   file_pseudopw='La.pbe-rrkjus.UPF',
   author='JDB',
/
6
5S  1  0  2.00  0.00  2.20  2.20
5P  2  1  6.00  0.00  2.00  2.00
6S  3  0  1.50  0.00  2.20  2.20
5D  4  2  1.00  0.00  2.20  2.20
4F  5  3  0.25  0.00  2.20  2.20
6P  6  1  0.25  0.00  2.00  2.00

I took the cutoff radii directly from the original La.pbe-nsp-van.UPF file,
thinking they should work just fine, but... no luck. The all electron
calculation seems to run just fine, but the pseudo-generator gives the
following error messages:

      Wfc   5P  rcut= 1.978  Estimated cut-off energy=       45.51 Ry
      This function has    0 nodes for 0 < r <    1.978
     Message from routine compute phi:
     negative determinant

      ld=   2.977509 f2ae  0.324572 faenor  0.048542
           0        1254        1253   100.178012872869

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
     from compute_chi : error #         1
     n is too large
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

Could someone tell me what I am doing wrong here?

Thanks,
J. D.

****************************
J. D. Burton, Ph.D.
jlz101 at unlserve.unl.edu
University of Nebraska Lincoln
Physics and Astronomy
Office Ph. (402) 472 0546
214CC Ferguson Hall
****************************
"The job of a scientist is to generate wrong ideas as fast as possible."
-- Murray Gell-Mann