# Notebook_ABACUS

**Repository Path**: markchen168/notebook_abacus

## Basic Information

- **Project Name**: Notebook_ABACUS
- **Description**: No description available
- **Primary Language**: Unknown
- **License**: Not specified
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2024-03-17
- **Last Updated**: 2024-03-31

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

tree -d
# Relax
cd 1_PW/ && ls
cd 1_relax/ && ls
mpirun -n 8 abacus | tee log
grep -rin 'total-force' OUT.*/running_relax.log -A 4
grep -rin 'total-stress' OUT.*/running_relax.log -A 6
grep ETOT OUT.*/running_relax.log

# Band
cd ../2_band/ && ls
cp INPUT-scf INPUT && cp KPT-scf KPT
diff INPUT ../1_relax/
mpirun -n 8 abacus | tee log
cp INPUT-nscf INPUT && cp KPT-nscf KPT
mpirun -n 8 abacus | tee log
cd OUT.graphene/ && ls
cp ../KPT ../config.json .
abacus-plot -b

从图中我们可以看到单层石墨烯是没有带隙的，这和实验结论是一致的。

# C31B
cd ../../../2_LCAO/1_C31B/ && ls
cp INPUT-scf INPUT && cp KPT-scf KPT
export OMP_NUM_THREADS=1 && export MKL_NUM_THREADS=1 && mpirun -n 28 /home/dzc/abacus/abacus-3.5.4/build/abacus | tee log
cp INPUT-nscf INPUT && cp KPT-nscf KPT
export OMP_NUM_THREADS=1 && export MKL_NUM_THREADS=1 && mpirun -n 28 /home/dzc/abacus/abacus-3.5.4/build/abacus | tee log
cd OUT.graphene/ && ls
cp ../config.json .
abacus-plot -d

# C31BNO
cd ../../2_C31BNO/ && ls
cp INPUT-scf INPUT && cp KPT-scf KPT
export OMP_NUM_THREADS=1 && export MKL_NUM_THREADS=1 && mpirun -n 28 /home/dzc/abacus/abacus-3.5.4/build/abacus | tee log
cp INPUT-nscf INPUT && cp KPT-nscf KPT
export OMP_NUM_THREADS=1 && export MKL_NUM_THREADS=1 && mpirun -n 28 /home/dzc/abacus/abacus-3.5.4/build/abacus | tee log
cd OUT.graphene/ && ls
cp ../config.json .
abacus-plot -d

cd ../../ && python3 plot_dos.py

可以看到，石墨烯吸附 NO 前后, 其费米能级E_f附近的电子态发生了显著变化，引入了更多的活跃电子态。这定性地说明了 NO 分子与石墨烯之间形成一定的相互作用， 即 NO 在 B 掺杂的石墨烯表面形成了稳定的化学吸附。