06h-BN with finite-size extrapolation

00 Introduction

From this tutorial, you can learn how to calculate h-BN (finite-size extrapolation) with JDFT ansatz. You can download all the input and output files from here.

01 DFT

# for all s_X_X_X
cd s_X_X_X/01trial_wavefunction/00makefort10/
cp ../../../9008997.cif .
turbogenius makefort10 -g -str 9008997.cif -s X X X -detbasis cc-pVTZ -jasbasis cc-pVDZ -detcutbasis -jascutbasis -pp ccECP
turbogenius makefort10 -r -post

cp fort.10 fort.10_in
turbogenius convertfort10mol -g -r -post

cd ../01DFT
cp ../00makefort10/fort.10 ./
cp ../00makefort10/pseudo.dat .

turbogenius prep -g -grid 0.10 0.10 0.10

# on a local machine (parallel version)
mpirun -np XX prep-mpi.x < prep.input > out_prep
# on a cluster machine (PBS)
qsub submit.sh
# on a cluster machine (Slurm)
sbatch submit.sh

turbogenius prep -post

02 Jastrow optimization

cd ../../02optimization/
cp ../01trial_wavefunction/01DFT/fort.10_new fort.10
cp ../01trial_wavefunction/01DFT/pseudo.dat ./
cp fort.10 fort.10_dft
turbogenius vmcopt -g -opt_onebody -opt_twobody -opt_jas_mat -optimizer lr  -steps 500 -nw 480

# on a local machine (parallel version)
mpirun -np XX turborvb-mpi.x < datasmin.input > out_min
# on a cluster machine (PBS)
qsub submit.sh
# on a cluster machine (Slurm)
sbatch submit.sh

turbogenius vmcopt -post -optwarmup 450 -plot

03 JDFT ansatz - VMC

cd ../03vmc/
cp ../02optimization/fort.10 fort.10
cp ../02optimization/pseudo.dat .
turbogenius vmc -g -steps 500 -nw 480

# on a local machine (parallel version)
mpirun -np XX turborvb-mpi.x < datasvmc.input > out_vmc
# on a cluster machine (PBS)
qsub submit.sh
# on a cluster machine (Slurm)
sbatch submit.sh

turbogenius vmc -post -bin 10 -warmup 5

04 Summary

Try to plot the obtained energies per formula unit. v.s. 1/N, where N is the number of atoms in the simulation cell.