HSE speed
Posted: Thu Jun 20, 2013 9:58 am
Hi,
I'm performing convergence calculations of a CsCl lattice (actual species are Fe-O) with 2 atoms in the unit cell. For each pair of (number of k points, encut) I'm doing first a PBE geometry relaxation and then an energy evaluation only using HSE. I'm running on 12 threads (6 physical cores, 2 threads/core, Xeon X5650). The INCAR file for the HSE step is:
The "problem" is that a single run is very slow, taking several days and not even finishing during that time. I'm afraid I might be using some stupid settings in the INCAR file? Is there any way --- besides using more cores --- to speed up the calculations?
-Krister
I'm performing convergence calculations of a CsCl lattice (actual species are Fe-O) with 2 atoms in the unit cell. For each pair of (number of k points, encut) I'm doing first a PBE geometry relaxation and then an energy evaluation only using HSE. I'm running on 12 threads (6 physical cores, 2 threads/core, Xeon X5650). The INCAR file for the HSE step is:
Code: Select all
LASPH?=?.TRUE.
LMIXTAU?=?.TRUE.
PREC?=?Accurate??????????????#??precision?normal
LREAL?=?.FALSE.????????????#??real?space?projection?yes?/?no
ISMEAR?=?-5?????????????????#??method?to?determine?partial?occupancies
SIGMA?=?0.1
ISIF?=?2
NSW??=?0
NELMIN?=?10
EDIFF??=?1e-5
ISPIN?=?2
NPAR?=?12
ENCUT?=?300?????????????#??cutoff?used?throughout?all?calculations
IBRION?=??2
MAGMOM?=?1?1
ISTART?=?1
LHFCALC?=?.TRUE.??;?HFSCREEN?=?0.2
ALGO?=?Damped?????;?TIME?=?0.4
PRECFOCK??=?Fast??!?used?PRECFOCK?=?Normal?for?high?quality?calculations
-Krister