Merge remote-tracking branch 'origin/master'

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

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

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