ABINIT Discussion Forums

Hi, The scissors correction can lead to a more important discrepancy with the experimental results than without Scissors. As discussed in refs: Phys. Rev. B , 2005, 71, 125107. and J. Phys.Chem. C, 2014, 118(25); pp.13514-13524. This is not necessarily unusual since various errors (like the LDA volu...

Hi all, I am trying to perform relaxation under finite E field using paw. I got this error message: For berryopt == 4,6,7,14,16,17 with PAW, optforces must be zero (force not yet coded) Action: change optforces to 0 in input file however optforces=0 and ionmov=2 are incompatible. Should i conclude t...

Hi, Yes of course you can split the calculations. you should have the ground state with its WFK and DEN, the ddk and ddE with its 1WF and 1DEN and phonons with 1WF and 1DEN. when you run 3dte, you should read : WFK and DEN of the ground state + 1WF and 1DEN of ddE + 1WF and 1DEN of phonons. cheers H...

Hi, Yes, there is a bug for calculating 3DTE in parallel in the last version ABINIT 6.12.1. It will be fixed for sure in the next version. However, old version like abinit-6.2.3 works well for 3dte in parallel. Cheers Hania Djani Universite de Liège Institut de Physique, Bat. B5, 3/7 Allée du 6 aout...