case.scf (label :QTL)
also in outputtup/dn ou find integrated DOS as function of energy
Am 03.02.2015 um 04:47 schrieb Devendra Singh Negi:
Dear Prof.Blaha and WIEN2K user
I am studying the charge transfer process
caused by defect in CoO system. Calcula
No, I don't think that for this system GGA+U or hybrids are appropriate.
Is your supercell large enough (~100 atoms) ??
Did you relax the atomic positions ??
Maybe the Cd sits in a different position ??
Am 02.02.2015 um 20:09 schrieb Marcelo Barbosa:
Dear all,
I need to calculate the EFG and E
Dear Prof.Blaha and WIEN2K user
I am studying the charge transfer process
caused by defect in CoO system. Calculated DOS plot suggests the charge
transfer and spin configuration rearrangement near to vacancy atom. However I
intended to find the occupancy of elect
Dear all,
I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using the
usual GGA method gives me an ETA near 1 when experimentally it is known to be
between 0.0 and 0.1.
I would like then to ask what is the best method to get good EFG and ETA values
in such a case:
- use GGA+U fo
Another relevant information: when performing a sequential calculation
for a previously problematic K-grid (parallel execution), OPTIC works
without any error.
All the best,
Luis
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