ABINIT Discussion Forums

I found the problem: the pseudopotential I was using isn't good for these titanates, according to the Troullier-Martins PSP README:

http://www.abinit.org/downloads/psp-links/lda_tm_psp1_data

Thanks for the help everyone.

(And I did need to increase ecut to 30 Ha or so)

The system is a cubic perovskite ... the following code takes about 10 minutes. The SCF iterations converge. udtset 1 1 ndtset 1 # Definition of the unit cell acell 3*7.6707 rprim # a cubic unit cell 1 0 0 0 1 0 0 0 1 # Definition of the atom types ntypat 3 znucl 38 22 8 # strontium (38), titanium (...

I used prtkpt to choose a better k-grid and now it is off by 4%. I suppose I need to run the calculation longer.

I am doing a ground state calc using "ionmov 2" to relax the geometry. When I do this, the forces vanish (fcart is 0.00000000d0) for acell about 6% different from what other LDA papers get/experimental value. I do not think it is due to ecut/nkpt since the forces are zero. Could this be du...