Linearisation energy not found

exciting
1

Hii users
I am doing a calculation of hetrostructure but i am getting this error.
Warning(linengy):
Linearisation energy not found
for species 4 and atom 1
APW angular momentum 0
order 1
and s.c. loop 3
Warning(findband):
No energy limits found for l= 1
E-bottom -1000.000000 E-top -0.2050000000
Warning(linengy):
Linearisation energy not found
for species 4 and atom 1
APW angular momentum 1
order 1
and s.c. loop 3
How can i solve this?
INFO.OUT (15.4 KB)
input.xml (2.7 KB)
job.556204.out (5.7 KB)
WARNINGS.OUT (512 Bytes)

2

Dear sir,
please help me in solving it. I am stuck in this problem.

3

Hi Sakshi,

Check out this part of the species tutorial w.r.t linearisation energies. Trial energies can now be replaced with principal quantum numbers (PQN) in the species file. which can help with convergence. Try this with the problematic species (which looks like Sc, based on how you’ve defined your input).

Otherwise, some playing with epsengy may be required. I’m not sure how the epsengy parameter works with the new way of defining the basis with PQNs, as I didn’t work on this feature. Hannah should be of more help here.

Cheers,
Alex

4

@ PasqualePavone
Respected sir
please help me in solving this error. I am stuck in this problem.