查看“QE工作命令”的源代码

'''<big>QE的工作环境:</big>'''
  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 &
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