VASPKIT处理VASP6一步法(single-shot)能带计算结果

VASP.6.3.0版本新增一步法（single-shot）计算能带。在实际测试时中当KPOINTS_OPT文件存在时，VASP的确会继续计算KPOINTS_OPT文件K点的本征值，但是如果在编译VASP时不激活HDF5格式输出功能则不会输出PROCAR_OPT文件，因此VASPKIT现有版本不能处理一步法能带计算结果。可修改VASP代码使在不激活HDF5格式输出功能的情况下，当KPOINTS_OPT文件存在并执行VASP计算时自动输出PROCAR_OPT和EIGENVAL_OPT（新增）文件。具体操作如下：

第一步：删除vasp.6.3.0/src/linear_response.F文件中的1804-1827行代码；

#ifdef VASP_HDF5
 CALL VH5_WRITE_DOS(IH5OUTFILEID, WDES_INTER, KPOINTS_INTER, DOS, DOSI, DOSPAR, EFERMI, &
 T_INFO%NIONP, -1,SUBGROUP="electron_dos_kpoints_opt")
 CALL VH5_WRITE_EIGENVAL(IH5OUTFILEID, WDES_INTER, W_INTER, KPOINTS_INTER, &
 SUBGROUP="electron_eigenvalues_kpoints_opt")

 ! Write projections
 IF (JOBPAR/=0 .OR. IO%LORBIT>=10) THEN
 IF (IO%LORBIT==11.OR.IO%LORBIT==12) THEN
 CALL VH5_WRITE_PROJECTORS(IH5OUTFILEID, T_INFO, WDES_INTER, W_INTER, IO%LORBIT, LPAR, PAR_INTER, LMCHAR, PHAS_INTER, &
 SUBGROUP="projectors_kpoints_opt")
 ELSE
 CALL VH5_WRITE_PROJECTORS(IH5OUTFILEID, T_INFO, WDES_INTER, W_INTER, IO%LORBIT, LPAR, PAR_INTER, LCHAR, PHAS_INTER, &
 SUBGROUP="projectors_kpoints_opt")
 ENDIF
 IF (IO%IU6>=0) THEN
 CALL XML_PROCAR(PAR, W_INTER%CELTOT, W_INTER%FERTOT, WDES_INTER%NB_TOT, WDES_INTER%NKPTS, LPAR,&
 T_INFO%NIONP, WDES_INTER%NCDIJ, TAG="projected_kpoints_opt")
 OPEN(UNIT=99,FILE='PROCAR_OPT',STATUS='UNKNOWN')
 CALL WRITE_PROCAR(99,W_INTER,WDES_INTER,IO%LORBIT,LPAR,LMDIMP,PAR_INTER,PHAS_INTER,T_INFO,KPOINTS%EMIN,KPOINTS%EMAX)
 CLOSE(99)
 ENDIF
 ENDIF
#endif
           

并在此处新增以下代码

! Added support to VASPKIT code 
 OPEN(UNIT=99,FILE='EIGENVAL_OPT',STATUS='UNKNOWN')
 WRITE(99,'(4I5)') T_INFO%NIONS,T_INFO%NIONS,0.0,WDES_INTER%ISPIN
 WRITE(99,'(5E15.7)') 0.d0,0.d0,0.d0,0.d0,0.d0
 WRITE(99,'(1E15.7)') 0.d0
 WRITE(99,*) ' CAR '
 WRITE(99,*) INFO%SZNAM1
 WRITE(99,'(3I7)') NINT(INFO%NELECT),WDES_INTER%NKPTS,WDES_INTER%NB_TOT
 DO IK=1,WDES_INTER%NKPTS
 WRITE(99,*)
 WRITE(99,'((4E15.7))') WDES_INTER%VKPT(1,IK),WDES_INTER%VKPT(2,IK),WDES_INTER%VKPT(3,IK),WDES_INTER%WTKPT(IK)
 DO I=1,WDES_INTER%NB_TOT
 IF (WDES_INTER%ISPIN==1) WRITE(99,852) I,REAL( W_INTER%CELTOT(I,IK,1) ,KIND=q),W%FERTOT(I,IK,1)
 IF (WDES_INTER%ISPIN==2) WRITE(99,853) I,(REAL( W_INTER%CELTOT(I,IK,ISP) ,KIND=q),ISP=1,WDES_INTER%ISPIN),(W%FERTOT(I,IK,ISP),ISP=1,WDES_INTER%ISPIN)
 ENDDO
 ENDDO
 CLOSE(99)
 852 FORMAT(1X,I6,4X,F14.6,2X,F9.6)
 853 FORMAT(1X,I6,4X,F14.6,2X,F14.6,2X,F9.6,2X,F9.6)
 IF (JOBPAR/=0 .OR. IO%LORBIT>=10) THEN
 IF (IO%IU6>=0) THEN
 CALL XML_PROCAR(PAR, W_INTER%CELTOT, W_INTER%FERTOT, WDES_INTER%NB_TOT, WDES_INTER%NKPTS, LPAR,&
 T_INFO%NIONP, WDES_INTER%NCDIJ, TAG="projected_kpoints_opt") 
 OPEN(UNIT=99,FILE='PROCAR_OPT',STATUS='UNKNOWN')
 CALL WRITE_PROCAR(99,W_INTER,WDES_INTER,IO%LORBIT,LPAR,LMDIMP,PAR_INTER,PHAS_INTER,T_INFO,KPOINTS%EMIN,KPOINTS%EMAX)
 CLOSE(99)
 ENDIF
 ENDIF

#ifdef VASP_HDF5
 CALL VH5_WRITE_DOS(IH5OUTFILEID, WDES_INTER, KPOINTS_INTER, DOS, DOSI, DOSPAR, EFERMI, &
 T_INFO%NIONP, -1,SUBGROUP="electron_dos_kpoints_opt")
 CALL VH5_WRITE_EIGENVAL(IH5OUTFILEID, WDES_INTER, W_INTER, KPOINTS_INTER, &
 SUBGROUP="electron_eigenvalues_kpoints_opt")

 ! Write projections
 IF (JOBPAR/=0 .OR. IO%LORBIT>=10) THEN
 IF (IO%LORBIT==11.OR.IO%LORBIT==12) THEN
 CALL VH5_WRITE_PROJECTORS(IH5OUTFILEID, T_INFO, WDES_INTER, W_INTER, IO%LORBIT, LPAR, PAR_INTER, LMCHAR, PHAS_INTER, &
 SUBGROUP="projectors_kpoints_opt")
 ELSE
 CALL VH5_WRITE_PROJECTORS(IH5OUTFILEID, T_INFO, WDES_INTER, W_INTER, IO%LORBIT, LPAR, PAR_INTER, LCHAR, PHAS_INTER, &
 SUBGROUP="projectors_kpoints_opt")
 ENDIF
! IF (IO%IU6>=0) THEN
! CALL XML_PROCAR(PAR, W_INTER%CELTOT, W_INTER%FERTOT, WDES_INTER%NB_TOT, WDES_INTER%NKPTS, LPAR,&
! T_INFO%NIONP, WDES_INTER%NCDIJ, TAG="projected_kpoints_opt")
! OPEN(UNIT=99,FILE='PROCAR_OPT',STATUS='UNKNOWN')
! CALL WRITE_PROCAR(99,W_INTER,WDES_INTER,IO%LORBIT,LPAR,LMDIMP,PAR_INTER,PHAS_INTER,T_INFO,KPOINTS%EMIN,KPOINTS%EMAX)
! CLOSE(99)
! ENDIF
 ENDIF
#endif
           

第二步：重新编译VASP.6.3.0；

第三步：cp KPATH.in KPOINTS_OPT并执行VASP计算，等计算结束后VASP修改版会自动生成EIGENVAL_OPT和PROCAR_OPT（LORBIT=10或11）文件；

第四步：如果正在使用VASPKIT.1.3.1或更旧版本，等VASP计算完成后还需执行

cp KPOINTS_OPT KPOINTS，cp EIGENVAL_OPT EIGENVAL，cp PROCAR_OPT PROCAR

操作。VASPKIT.1.3.2或更新版本支持直接读取PROCAR_OPT和EIGENVAL_OPT，因此这一步可省略；

第五步：调用VASPKIT-21X提取（投影）能带计算结果。