QE工作命令
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QE的工作环境:
使用intel mpi Ultrasoft PP 与 PAW 近亲 cif2cell -h cif2cell Si.cif ! 查看结构信息 cif2cell Si.cif -p quantum-espresso xcrysden ！输入输出文件
结构优化OPT
nohup mpirun -np 36 pw.x < vc-relax.in > vc-relax.out & ！运行QE grep ! vc-relax.out ！跟踪运行过程 grep "Total force" vc-relax.out ！跟踪运行过程 "Begin final coordinates" "Total energy" ! 之间为结构优化结果 grep P= vc-relax.out
HSE计算能带
nohup mpirun -np 36 pw.x < scf-hse.in > scf-hse.out & nohup mpirun -np 36 bands.x < bands.in > bands.out & plotband.x < plotband.in > plotband.out ! !注意修改fermi energy值 sh bandsformat.sh !修改行数，kpoints数+1，空格处行数，得到bands_xy用于作图
nohup mpirun -np 36 dos.x < dos.in > dos.out & nohup mpirun -np 36 projwfc.x < pdos.in > pdos.out &
sumpdos.x *wfc* > pdos_tot.dat sumpdos.x *\(Al\)* > atom_Al_tot.dat sumpdos.x *\(Ni\)*\(s\) > pdos_Ni_s.dat !所有Ni的s轨道
电荷CHARGE的计算：
nohup mpirun -np 36 pw.x < scf.in > scf.out & nohup mpirun -np 36 pp.x < pp.in > pp.out &
pp.in文件：
&INPUTPP outdir='./outdir', prefix='cds', plot_num=0, / &PLOT iflag=3, output_format=6, fileout='AB.cube', nx=64,ny=64,nz=64 /
DFT + U的计算：
输入文件： lda_plus_u=.true. ! scf,nscf.in Hubbard_U(1)=6 ! scf,nscf.in Hubbard_U(2)=6 ! scf,nscf.in
nohup mpirun -np 36 pw.x < scf.in > scf.out & nohup mpirun -np 36 pw.x < nscf.in > nscf.out & ! 展宽occupations=tetrahedra
计算HSE wannier band：
nohup mpirun -np 36 pw.x < h2.relax.in > h2.relax.out & ! 结构优化 nohup mpirun -np 36 pw.x < h2.scf-hse.in > h2.scf-hse.out & ! HSE自洽 ! cp ../sc.win ./sc.win ! 根据hw.scf-hse.out 修改sc.win文件,k path; k points等 wannier90.x -pp sc ! 生成sc.nnkp cp ../pw2wan.inp ./ ! 准备pw2wan.inp文件 nohup mpirun -np 36 pw2wannier90.x < pw2wan.inp > pw2wan.out & ! vi sc.win ! 将sc.win中的!bands_plot = .true.注释叹号删去 wannier90.x sc ! 生成计算数据 xmgrace sc_band.dat ! 绘图
计算DOS:
nohup mpirun -np 36 pw.x < scf.in > scf.out & nohup mpirun -np 36 pw.x < nscf.in > nscf.out & ! 关掉展宽（smearing） nohup mpirun -np 36 dos.x < dos.in > dos.out & nohup mpirun -np 36 projwfc.x < pdos.in > pdos.out & 计算DOS： sumpdos.x *wfc* > pdos_tot.dat sumpdos.x *\(Al\)* > atom_Al_tot.dat sumpdos.x *\(Ni\)*\(s\) > pdos_Ni_s.dat !所有Ni的s轨道 sumpdos.x *8\(Ni\)*\(s\) > pdos_Ni_8_s.dat !8号Ni的s轨道
计算BAND：
nohup mpirun -np 36 pw.x < scf.in > scf.out & nohup mpirun -np 36 pw.x < nscf.in > nscf.out & ! 关掉展宽（smearing） nohup mpirun -np 36 bands.x < bands.in > bands.out & ! 线性kpath nohup mpirun -np 36 bands.x < pp.in > pp.out & ! 线性kpath plotband.x < plotbands.in > plotbands.out
计算QHA：
nohup mpirun -np 36 pw.x < scf.in > scf.out & ! scf 收敛限设高，-14, 把磁性删掉 nohup mpirun -np 36 ph.x -inp ph.in > ph.out & ! 输出 tio2.dyn* nohup mpirun -np 36 q2r.x < q2r.in > q2r.out & ! 输出 tio2.k221.fc ? ! nohup mpirun -np 36 matdyn.x < matdyn.in > matdyn.out & ! tio2.k221.fc nohup mpirun -np 36 matdyn.x < phdos.in > matdyn.out & ! 输入tio2.k221.fc 输出alas.phdos fqha.x < qha.in > qha.out !输出qha结果
&input asr = 'simple' flfrc = 'tio2.k221.fc' flfrq = 'tio2.freq' fldos = 'tio2.phdos' q_in_band_form = .true. q_in_cryst_coord = .true. / 5 0.0000000000 0.0000000000 0.0000000000 5 ! G 0.0000000000 -0.5000000000 0.0000000000 5 ! M 0.3235294118 -0.3414634146 0.0000000000 5 ! K 0.0000000000 0.0000000000 0.0000000000 5 ! G 0.0000000000 0.0000000000 0.5000000000 5 ! A 0.0000000000 -0.5000000000 0.5000000000 5 ! L 0.3235294118 -0.3414634146 0.5000000000 5 ! H 0.0000000000 0.0000000000 0.5000000000 0 ! A 0.0000000000 -0.5000000000 0.0000000000 5 ! M 0.0000000000 -0.5000000000 0.5000000000 0 ! L 0.3235294118 -0.3414634146 0.0000000000 5 ! K 0.3235294118 -0.3414634146 0.5000000000 0 ! H
nohup mpirun -np 36 matdyn.x -inp phdos.in > phdos.out &