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Completition flag

• RELAX job
• STATIC jobs on displaced structures (includes Supercell generator + Hiphive displacement generator)
• collect structures & forces
• fit FC using Hiphive
• Quality control -- add more displacements, add more structures
• renormalization
• LTC shengBTE (Three Phonon)
• LTC almaBTE (Four Phonon)
• LTC phono3py
• extract Phonon DOS & Bandstructure

Configuration flag

• RELAX job: 1 GPU node with 4 procs
• Supercell generator: 1 GPU node with 4 procs
• Hiphive displacement generator: 1 GPU node with 4 procs
• STATIC jobs on displaced structures: 1 GPU node with 4 procs
• collect structures & forces: 1 GPU node with 4 procs
• fit FC using Hiphive: 1 GPU node with 4 procs
• Quality control -- add more displacements, add more structures
• renormalization: 1 GPU node with 16 OMP_NUM_THREADS procs takes > 30 mins to complete, 4 GPU nodes with 16 OMP takes 17 mins, 4 CPU nodes with 16 OMP takes 11 mins, 1 CPU node with 16 OMP takes 24 mins.
• LTC: shengbte_cmd: 'srun -N 4 -n 64 -c 16 --cpu_bind=cores ShengBTE (-N 2 -n 32 -c 16 Two nodes)
• extract Phonon DOS & Bandstructure: 1 GPU node with 4 procs

VASP_CMD: srun -n 4 -c 32 --cpu_bind=cores -G 4 --gpu-bind=none vasp_std # this works for 1 GPU nodes & 4 procs to be used when performing STATIC calculation on a supercell with 1 1 1 KPOINTS, thus when using the GAMMA VASP mode
SHENGBTE_CMD: srun -n 4 -c 32 --cpu_bind=cores -G 4 --gpu-bind=none /global/homes/h/hrushi99/code/FourPhonon/ShengBTE 2>BTE.err >BTE.out

Write unit tests using assert feature for the following material systems:

• GaAs
• GaSb
• ZnSe
• AlAs
• MgO
• BaO
• KCl
• NaCl

unittesting will involve

• relaxation energy
• perturbed structures
• static energies
• residual forces
• hiphive fitting rmse
• Cv
• F at 300K
• grüneisen parameter
• CTE
• LTC using shengBTE
• LTC using almaBTE
• LTC using phono3py

• Job submission
• Post processing

• Phonon DOS
• Phonon Bandstructure
• F vs T
• Renormalized Phonon Bandstructure as a function of Temp
• Grüneisen parameter
• CTE
• LTC
• NAC + LRC correction
• Workflow diagram -- using Google diagram

Implement TI renormalization scheme from Junsoo's new paper

• Thermodynamic integration scheme

rechecking the cutoff scheme

• relax