4 Questions 6 Answers 0 Followers
Questions related from Muhammad Adnan Saqlain
When we switch on hybrid calculations in Q-Espresso, we give q-point for Fock Operator. for following settings KPOINTS = 8 8 8 and qx1=1,nqx2=1,nqx3=1 The program prints out something like...
22 October 2016 6,718 1 View
Can anyone tell me if I can use ALGO = normal for LOPTIC calculation in VASP? The vasp example file (http://cms.mpi.univie.ac.at/wiki/index.php/Dielectric_properties_of_SiC) recomends ALGO =...
16 September 2016 1,502 1 View
When I switch NPAR or NCORE = true, I get the error internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star 7674 7667 and when I switch off the NPAR or NCORE, then I see the...
15 September 2016 8,260 6 View
Can any one explain me how can I set NPAR in vasp INCAR? If I use, 1 node and 16 cores, what should be the settings for NPAR and if I choose a different value for node keeping the same no of cores...
06 September 2016 7,641 3 View
