[gpaw-users] Error in RPA calculation

[Thomas Olsen]

Hi

I think that the RPA calculations do not work with fixed magnetic moment. In that case you will have two Fermi levels and one will have to choose the one corresponding to a particular spin in order to calculate the occupation factors.

/Thomas
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Fra: gpaw-users-bounces at listserv.fysik.dtu.dk <gpaw-users-bounces at listserv.fysik.dtu.dk> på vegne af navagyan ghimire via gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
Sendt: 7. august 2018 22:00
Til: gpaw-users at listserv.fysik.dtu.dk
Emne: [gpaw-users] Error in RPA calculation

Hello all,

I'm trying to do an RPA calculations starting from the spin-polarized PBE, for Aluminum(Al) bulk system, by fixing the magnetic moment. GPAW was able to diagonalize the Hamiltonian for RPA calculations, but RPA correlation energy calculation stopped with the following error.

    tmp = (eps_n - fermi) / width
 ValueError: operands could not be broadcast together with shapes (268,) (2,)
 (node 17): <class 'ValueError'> occurred.  Calling MPI_Abort!

The shape of eps_n and fermi were different, and causing this error. How to resolve this issue?

We haven't seen this problem in the RPA calculation from spin-unpolarized PBE calculation.

Here, I have attached the scripts for PBE and the RPA calculations and error file.

Thank you,

Navagyan Ghimire