Peter Elliott

just some more notes on this: in tdrestart, potkst needs the atomic positions datposc, which are currently read in after tdrestart gengvclns needs rho static which is read in tdrestart so i'd do readrhos back in tddft instead of tdrestart then in tdinit do all the Ehrenfest stuff before the tdrestart stuff and then just before tdrestart, call readdatposc if tdatpos is true

just some more notes on this: in tdrestart, potkst needs the atomic positions datposc, which are currently read in after tdrestart gengvclns needs rho static which is read in so i'd do readrhos back in tddft instead of tdrestart then in tdinit do all the Ehrenfest stuff before the tdrestart stuff and then just before tdrestart, call readdatposc if tdatpos is true

I think the atomic positions are reset during task 463 instead of reading in the current positions. Looking into the files: In tdinit.f90 , the atomic position are read if trddatpos is true In tdrestart.f90, trddatpos is set to true if tdatpos is true However in tdinit.f90 , tdatpos is set to true for task 463 on line 94 after tdrestart has been called on line 87. So I think trddatpos never gets set to true for task 463. -Peter

A niche issue but when running task 320 with a scissor correction and with a non-ground-state set of occupations, then: In genvchi0, if the conduction band has occupation, then transitions within the conduction bands will erroneously get a scissor correction. This can lead to a spurious peak around the scissor correction energy. In task 121, the dielectric routine doesn't have this problem as it checks whether the transition goes from valence to conduction. Copying this code to genvchi0 fixes the...

A niche issue but when running task 320 with a scissor correction and with a non-ground-state set of occupations, then: In genvchi0, if the conduction band has occupation, then transitions within the conduction bands will erroneously get a scissor correction. This can lead to a spurious peak at the scissor correction energy. In task 121, the dielectric routine doesn't have this problem as it checks whether the transition goes from valence to conduction. Copying this code to genvchi0 fixes the issue....

A niche issue but when running task 320 with a scissor correction with a non-ground-state set of occupations, then: In genvchi0, if the conduction band has occupation, then transitions within the conduction bands will erroneously get a scissor correction. This can lead to a spurious peak at the scissor correction energy. In task 121, the dielectric routine doesn't have this problem as it checks whether the transition goes from valence to conduction. Copying this code to genvchi0 fixes the issue....