ABINIT Discussion Forums

Thanks Matthieu,

the correction in the source code was all what was needed,

Nick

Hi again, no idea? Someone ever tries the BoltztTrap output option. My 2nd dataset looks like this prtbltztrp 1 # boltztrap output iscf2 -2 getden2 -1 kptopt2 1 # Option for the automatic generation of k points, # taking into account the symmetry nshiftk2 4 shiftk2 0.5 0.5 0.5 # These shifts will be...

Thanks, that seems convincing, but nevertheless nothing happens. More in detail, I am doing a scf calculation followed up by a non-scf calculation determining the eigenvalues on an automatic generated of k-point-grid. Right in this input dataset I set prtbltztrp 1. The eigenvalues are allright, but ...

Dear all, I am currently doing a nscf bandstructure calculation on a huge k-point-mesh. I am interested in the alternative format output suitable for the BoltzTrap code. But if I set prtbltztrp 0 in the inputcard neither the eigenvalues are printed in the BoltzTrap format nor the structure file is g...