[QE-users] xspectra simulation problem

[Dr. SUNIL KUMAR]

Dear Expert and Users of QE DFT.

I am facing a problem to carry out Xspectra simulation for CdS.
I am trying to do a simulation to remove an electron from a 3d orbital as
given in the following script but it is showing an error (Error in routine
invmat (1):  error in DGETRF). Can anyone help me to get rid of this error?

&input
   title='Cd',
   zed=48.,
   rel=1,
   config='1s2 2s2 2p6 3s2 3p6 3d9.5  4s2 4p6 4d10  5s2.0 5p0.5'
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Cd.pbe-dn-kjpaw_psl.0.3.1.UPF',
   author='ADC',
   lloc=-1,
   rcloc=1.9,
   which_augfun='PSQ',
   rmatch_augfun=1.6,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.3,
   tm=.true.
   lgipaw_reconstruction=.true.
   use_paw_as_gipaw=.true.
 /
6
3D  3  2  9.50  0.00 1.6 1.6 0.0
3D  3  2  0.00  4.30 1.6 1.6 0.0

5S  1  0  2.00  0.00  2.00  2.10  0.0
5S  1  0  0.00  2.30  1.70  2.10  0.0
5P  2  1  0.50  0.00  2.10  2.30  0.0
5P  2  1  0.00  8.00  1.80  2.30  0.0

Dr. Sunil Kumar
Ph.D (Chemical Engg. IIT Delhi)
M.Tech (Chemical Engg. IIT Delhi)
B.Tech (Chemical Engg. IET-CSJMU Kanpur)
Scientist-C and Assistant Professor
CSIR-National Metallurgical Laboratory Jamshedpur-831007
http://www.nmlindia.org/
https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra
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