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Oct 20, 2023 · The GPU port of VASP requires the use of real-space-projection operators (i.e., LREAL= Auto | .TRUE.). LCALCEPS=.TRUE. NCORE ≠ 1 (or equivalently: NPAR ...
Mar 21, 2024 · Hi VASP Community, I am running a hybrid functional calculation for a cell with 36 atoms. I am doing a single point scf calculation with hybrid functional.
Feb 22, 2024 · # NCORE and NPAR Settings NCORE =4 # Number of cores per band #NPAR =2. LPLANE = .TRUE. LSCALU = .FALSE. #NSIM = 4. KPAR =2 #NBANDS = 768. KPOINT: K-Points 0
Jun 9, 2024 · Board index VASP - forums Using VASP · Search · same input but different result ... It could only converge in two cases, with usual NPAR=4 on 48 cores and default ...
May 16, 2024 · I am trying to calculate the Band Gap with the tag LWANNIER90=TRUE but I get stuck already in the optic calculation of previous steps.
Feb 2, 2024 · I usally set NPAR instead of NCORE (old habit) to sth. small like 4 to 8. If your error encounters, I'll double it until the error disappears. However, in ...
Sep 19, 2023 · | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default ...
Jun 6, 2024 · Hello, I am doing a geometric convergence calculation for an electron polaron in a LiVO3 supercell (80 atoms, 545 electrons)
Oct 23, 2023 · Board index VASP - forums Using VASP · Search · Moddeling aqueous Potassium ... (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of ...
Jan 8, 2024 · Hello, I use HSE+SOC to calculate the band, I got a strange band, Strange jumps occurred at some K points. HSE band is OK，SOC band is also correct.