QE工作命令

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 &

---