diff --git a/README.md b/README.md index 2cb4201..30fa8b0 100755 --- a/README.md +++ b/README.md @@ -37,7 +37,7 @@ To quickly set up a ground-state energy convergence test, the following steps ar - Create a folder named `input`, containing `INCAR`, `KPOINTS`, `POSCAR`, and `POTCAR` VASP input files, a jobscript file (`job`) and a `CONFIG` file. Example `CONFIG` and `INCAR` files are provided in the [input](input) directory named `CONFIG` -and `energy_INCAR` respectively. _(Note: Rename `energy_INCAR` to `INCAR`)_. +and `energy_INCAR` respectively. _(Note: Rename `energy_INCAR` to `INCAR`, and set `ISPIN = 1` if your system is non-magnetic for faster calculations)_. The directory structure should match the below: ```bash diff --git a/input/dfpt_INCAR b/input/dfpt_INCAR index e3d34b8..cdf92a6 100755 --- a/input/dfpt_INCAR +++ b/input/dfpt_INCAR @@ -1,23 +1,25 @@ ALGO = Normal -LEPSILON = True # DFPT Calculation -ISYM = -1 # Symmetry off for DFPT (if using NCORE) +LEPSILON = True # DFPT Calculation +ISYM = -1 # Symmetry off for DFPT (if using NCORE) EDIFF = 1e-07 EDIFFG = -0.003 -ENCUT = 300 # Need ENCUT/ENMAX tag for (dfpt-)generate-converge -GGA = Ps # PBEsol GGA DFT Functional -IBRION = 8 # Calculate second derivatives with DFPT -ICHARG = 1 -ISIF = 2 # Keep cell volume fixed. +ENCUT = 300 # Need ENCUT/ENMAX tag for (dfpt-)generate-converge +GGA = Ps # PBEsol GGA DFT Functional +IBRION = 8 # Calculate second derivatives with DFPT +ISIF = 2 # Keep cell volume fixed for DFPT calcs ISMEAR = 0 -ISPIN = 2 -KPAR = 2 + +ISPIN = 2 # can be turned off for non-magnetic systems LASPH = True LORBIT = 11 -LREAL = False # Reciprocal space projections for accurate forces +LREAL = False # Reciprocal space projections for accurate forces LWAVE = True -NCORE = 12 NEDOS = 2000 NELM = 100 -NSW = 1 # One ionic step +NSW = 1 # One ionic step PREC = Accurate SIGMA = 0.05 + +# Parallelisation settings: +KPAR = 2 +NCORE = 6 diff --git a/input/energy_INCAR b/input/energy_INCAR index 84120c9..cea6dd6 100755 --- a/input/energy_INCAR +++ b/input/energy_INCAR @@ -1,11 +1,11 @@ ALGO = Normal EDIFF = 1e-07 -ENCUT = 300 # Need ENCUT/ENMAX included in the INCAR for vaspup2.0 to converge-test this parameter -GGA = Ps -IBRION = -1 -ISMEAR = 0 # Note that ISMEAR = -5 will give better DOS convergence wrt kpoints (but won't work with 1x1x1 grid) -ISPIN = 2 -LORBIT = 11 +ENCUT = 300 # Need ENCUT/ENMAX included in the INCAR for vaspup2.0 to converge-test this parameter +GGA = Ps # PBEsol +IBRION = -1 # singleshot calcs +ISMEAR = 0 # Note that ISMEAR = -5 will give better DOS convergence wrt kpoints (but won't work with 1x1x1 grid) +ISPIN = 2 # can be removed if system is non-magnetic +LORBIT = 11 # lm-projected DOS info LREAL = False NEDOS = 2000 NELM = 100