[Wien] Installation of 14.1 vs 13.1 using gfortran+gcc

changed between 13.1 and 14.1. I know it is possible to simply replace EQ with EQV, but I am surprised that with the same system setup and compiler, it is a problem for one system and not another. Any ideas why? Many thanks for your help, Priyanka Seth

[Wien] k point parallel calculations

Hello all, I have been trying to run some k-point parallel calculations for some large structures and have been having problems for versions 12, 13 and 14 on an ifort compilation. In all cases, I am running on the same number of cores as k vectors. Note that calculations begun from the same

[Wien] Mapping primitive cell reciprocal vectors to the conventional cell

for your help, Priyanka Seth ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Promoting Ge 3s shell to valence

to the valence. Why can I not do this in lstart, and is there another way around this problem? Thank you in advance for your help. Best wishes, Priyanka Seth ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at