Re: [Wien] leaking core charge and ‘.lcore’

I am working on a structure containing Osmium. In init, I got a warning that Os 5s core charge (about 1%) leaked out of the sphere (RMT=2.08 set by setrmt). I don't know the energy of Os 5s. If it is just a little below -6. Ry, just lower E-core, if it is at lower energies, .lcore should be

Re: [Wien] leaking core charge and ‘.lcore’

Dear Peter, On 04/04/2014 09:30 AM, Peter Blaha wrote: I don't know the energy of Os 5s. If it is just a little below -6. Ry, just lower E-core, if it is at lower energies, .lcore should be fine. From ‘outputst’ (Os): 4D -19.549263-19.549263 3.00 3.001. T 5S

Re: [Wien] leaking core charge and ‘.lcore’

Aha. So it was the Ba, which produced ghostbands when making the O sphere very small. One could separate the Ba and Os by an charge-criterium (0.995), which would put only Os-s as semicore. Probably I would not do it and go with the .core solution. For almost all properties the differences

[Wien] leaking core charge and ‘.lcore’

Hi, I am working on a structure containing Osmium. In init, I got a warning that Os 5s core charge (about 1%) leaked out of the sphere (RMT=2.08 set by setrmt). I increased the Os RMT to 2.5 manually, decreasing the RMT of its O neighbor to 1.3. Then there were no warnings in lstart, but