ABINIT Discussion Forums

i am trying to calculate the band structure of graphene with the gw+wannierfunction in the abinit, after the parallel run of the dft and GW calculation, i ran a serial run of wannnier function as following the tutial. in the *.win file, i used pz orbitals on every atom and sp2 orbitals on 'every oth...

hi i want to generate a PAW pp for C carbon, in which there are three projectors per states. here is my input C 6 LDA-PW loggrid 2001 2 2 0 0 0 0 2 1 2 0 0 0 c v v 1 1.3422 y 0.5 y 0.5 n y 1 y 1 n VANDERBILT 2 0 1.3422 1.3422 1.3422 1.3422 1.3422 1.3422 0 BUT the unphysical result comes, i think may...

hi : i want to do a GW calculation using PAW datasets. as in the lesson PAW3 said: •As a rule of thumb, a PAW dataset for GW should have at least three projectors per state, if not more. i have found several datasets in main page of ABINIT, but found in which, there are only two projectors. would yo...

Density went too small error using PAW pp by njuxyh » Tue Apr 24, 2012 12:09 pm Hi all: i am a beginner. i have found a warning (the red part below) in out file when i do calcualtion of ground state within paw framework. i have increase the ecut to 30 ha, and the pawecutdg to 100 .but the warning st...

Hi all: i am a beginner. i have found a warning (the red part below) in out file when i do calcualtion of ground state within paw framework. i have increase the ecut to 30 ha, and the pawecutdg to 100 .but the warning still exists. i think the warning maybe related paw pp. i tried two version : 6c_l...