[Pw_forum] Ga norm-conserving PP with ld1.x

[Amit Sharma]

Hi All,

I am trying to generate non-relativistic NC PP using ld1 for Ga. Its my
guess that the PP will be equivalent to Ga.pbe-hgh.UPF
<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-hgh.UPF>
which
is on QE database of PPs. When I tested Ga.pbe-hgh.UPF
<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-hgh.UPF>
it
works fine in generating lattice constant for GaN. But PP generated with
ld1 fails. How does one use lloc=-3 in ld1 input?

The following is the output from Ga.pbe-hgh.UPF
<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-hgh.UPF>

             l_max="2"
             l_max_rho="0"
             l_local="-3"
             mesh_size="1205"
             number_of_wfc=" 3"
             number_of_proj="6"/>


Here  is ld1 input with rel=0

 &input

   title='Ga',

   zed=31.,

   rel=0,

   rlderiv=2.50,

   eminld=-4.0,

   emaxld=4.0,

   deld=0.02,

   nld=5,

   iswitch=3,

   config='[Ar] 3d10 4s2 4p1 4d-1'

   dft='SLA-PW-PBX-PBC',  ! is same as PBE?

 /

 &inputp

   pseudotype=1,

   lloc=2,

   file_pseudopw='Ga.test.UPF',

 /

3

4S  1  0  2.00  0.00  2.60  2.60

4P  2  1  1.00  0.00  2.90  2.90

4D  3  2 -1.00  0.15  2.10  2.10


will lloc=-3 work for this? How to increase the number of projectors to 6
for rel=0.


Thanks in advance.

Amit

-------------

Amit Sharma

Dept of Physics

Wright State University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150812/57cb90ad/attachment.html>