diff --git a/gpawsolve.py b/gpawsolve.py index c39c898..4366079 100644 --- a/gpawsolve.py +++ b/gpawsolve.py @@ -6,11 +6,8 @@ ''' Description = f''' - Usage: Change number with core numbers/threads to use. I am suggesting to use total number of cores(or threads) - 1 - Usage: For AMD CPUs or using Intel CPUs without hyperthreading: (Example CPU is intel here, 4 cores or 8 threads) - $ mpirun -np 4 gpawsolve.py - For using all threads provided by Intel Hyperthreading technology: - $ mpirun --use-hwthread-cpus -np 8 gpawsolve.py + Usage: + $ mpirun -np gpawsolve.py ------------------------------------------------------------- Calculation selector ------------------------------------------------------------- @@ -46,8 +43,9 @@ import numpy as np from numpy import genfromtxt - -# IF YOU WANT TO USE CONFIG FILE, YOU CAN CREATE FROM THIS FILE. PLEASE COPY/PASTE FROM HERE:>>>>>>> +# DEFAULT VALUES +# These values (with bulk configuration) can be used to run this script without using inputfile (py file) +# and configuration file (cif file). # ------------------------------------------------------------- Mode = 'PW' # Use PW, PW-GW, PW-EXX, LCAO, FD (PW is more accurate, LCAO is quicker mostly.) # ------------------------------------------------------------- @@ -95,6 +93,7 @@ GWppa = True # Plasmon Pole Approximation GWq0correction = True # Analytic correction to the q=0 contribution applicable to 2D systems. GWnblock = True # Cuts chi0 into as many blocks to reduce mem. req. as much as possible. +GWbandinterpolation = True # Interpolate band # OPTICAL num_of_bands = 16 # @@ -112,7 +111,6 @@ # Example: For a x-y 2D nanosheet only first 2 component will be true whichstrain=[False, False, False, False, False, False] MPIcores = 4 # This is for gg.py. Not used in this script. -# <<<<<<< TO HERE TO FILE config.py IN SAME DIRECTORY AND USE -c FLAG WITH COMMAND # ------------------------------------------------------------- # Bulk Configuration