Setup
If host machine is Debian-based distro, then skip ahead to….
Otherwise, setup a virtual (guest) machine (VMware Workstation 16 Player) with an Ubuntu Desktop or use Windows Subsystem for Linux.
Afterward, clone this repository git clone https://github.com/jmanthony3/ICME.git wherever desired inside the Linux distribution.
1. Bridging Electronics to Atomistics
Using some Quantum Espresso flavor of choice, get the tarball of the desired flavor and put into ~/1-ElectronicsToAtomistics/Files/.
To install the Quantum Espresso environment, navigate to the directory of and execute the ~/1-ElectronicsToAtomistics/setup.sh bash script.
Regardless of existing packages on guest machine, this script will make the desired flavor of Quantum Espresso; update the $PATH environment variable; install the cmake, gcc, gfortran, and make capabilities; install Python 2; and, perform tests to demonstrate (hopeful) success of installing environment and executing scripts.
Visit any of the following for a pseudopotential file of choice:
Place the desired pseudopotential file into ~/1-ElectronicsToAtomistics/Calculations/: all scripts contained herein reference this pseudopotential file.
1.1. Energy Offset
Because every pseudopotential file uses different approximation schemes and methods, a calibrating calculation must be performed to ascertain the energy offset with respect to the embedding energy within an electron cloud.
Navigate into ~/1-ElectronicsToAtomistics/Calculations/1-EnergyOffset and execute the contained script: ./energy_offset.sh.
1.2. K-Point Study
A similar process as that performed for mesh refinement studies must also be performed to determine the appropriate cutoff energy and number of k-points for QE calculations.
This process must be performed for each pseudopotential file.
Navigate into ~/1-ElectronicsToAtomistics/Calculations/2-KPointStudy and execute the contained script: ./kpoint_study.sh.
1.3. GSFE Curve
After determining which cutoff energy and number of k-points, navigate into ~/1-ElectronicsToAtomistics/Calculations/3-GSFE and execute the script: ./gsfe_create.sh.
Upload to Rescale the contents of the RescaleUpload folder.
If not existing already, create a RescaleDownload folder.
Download the Rescale results into the RescaleDownload folder.
Execute ./gsfe_process.sh.
The output GSFE_SUMMARY-Calibration file contains the target data for the MPCv4 calibration tool for the GSFE curve of the desired chemical system.
https://icme.hpc.msstate.edu/mediawiki/index.php/Category:Electronic_Scale.html https://icme.hpc.msstate.edu/mediawiki/index.php/Evfit.html https://icme.hpc.msstate.edu/mediawiki/index.php/Ev_curve.html https://icme.hpc.msstate.edu/mediawiki/index.php/Calculation_of_elastic_constants.html#The_Script https://icme.hpc.msstate.edu/mediawiki/index.php/Surface_formation_energy_calculation_for_fcc_(111),(110)_and(100).html https://icme.hpc.msstate.edu/mediawiki/index.php/EvA_EvV_plot.py.html https://icme.hpc.msstate.edu/mediawiki/index.php/Convergence_plots.py.html https://icme.hpc.msstate.edu/mediawiki/index.php/EOS_plot.py.html https://icme.hpc.msstate.edu/mediawiki/index.php/EOS_comp_plot.py.html https://icme.hpc.msstate.edu/mediawiki/index.php/Ecut_conv.py.html https://icme.hpc.msstate.edu/mediawiki/index.php/Gsfe_curve.html https://icme.hpc.msstate.edu/mediawiki/index.php/MPC.html#Build_LAMMPS.2BMEAM_for_MPCv4_on_Linux_with_MATLAB_R2017b_and_gcc-4.9.3 https://www.youtube.com/watch?v=1YTUQm7xY60 https://www.youtube.com/watch?v=4hgEv8C_KOw