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exercises:2017_uzh_cp2k-tutorial:gapw

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exercises:2017_uzh_cp2k-tutorial:gapw [2017/07/12 20:24] – gtocciexercises:2017_uzh_cp2k-tutorial:gapw [2020/08/21 10:15] (current) – external edit 127.0.0.1
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     &QS     &QS
       ! Task: insert METHOD keyword to use gaussian and augmented plane wave method       ! Task: insert METHOD keyword to use gaussian and augmented plane wave method
 +      !METHOD GAPW
       EXTRAPOLATION ASPC       EXTRAPOLATION ASPC
       EXTRAPOLATION_ORDER 3       EXTRAPOLATION_ORDER 3
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       ! Task: specify below the METHOD to use to compute the XAS spectra       ! Task: specify below the METHOD to use to compute the XAS spectra
       ! half-core hole and the full core-hole are possible methods, choose transition potential half hole       ! half-core hole and the full core-hole are possible methods, choose transition potential half hole
 +      ! METHOD TP_HH
              
       DIPOLE_FORM   VELOCITY       DIPOLE_FORM   VELOCITY
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       ! Task: include the STATE_TYPE keyword to specify the states to compute the spectra       ! Task: include the STATE_TYPE keyword to specify the states to compute the spectra
       ! in NEXAFS experiments one looks at the excitation of the innermost-core shell       ! in NEXAFS experiments one looks at the excitation of the innermost-core shell
 +      ! STATE_TYPE 1s
       ! Task: include the ATOMS_LIST keyword for the calculation of XAS       ! Task: include the ATOMS_LIST keyword for the calculation of XAS
       ! you can look at the list of atoms to include in the .xyz file for the snapshot       ! you can look at the list of atoms to include in the .xyz file for the snapshot
       ! In order to include atoms from X to Y use the syntax X..Y       ! In order to include atoms from X to Y use the syntax X..Y
 +      ! ATOMS_LIST 1..32
       ! This keyword indicates the number of virtual KS orbitals       ! This keyword indicates the number of virtual KS orbitals
       ! to compute the XAS       ! to compute the XAS
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     ! for both O and H we want to use the all-electron 6-31G* basis set     ! for both O and H we want to use the all-electron 6-31G* basis set
     &KIND H     &KIND H
- +      ! BASIS_SET 6-31G* 
 +      ! POTENTIAL ALL
       ! number of points for the angular part of the grid, needed for GAPW       ! number of points for the angular part of the grid, needed for GAPW
       LEBEDEV_GRID 80       LEBEDEV_GRID 80
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     &END KIND     &END KIND
     &KIND O     &KIND O
- +      ! BASIS_SET 6-31G* 
 +      ! POTENTIAL ALL
       LEBEDEV_GRID 80       LEBEDEV_GRID 80
       RADIAL_GRID 200       RADIAL_GRID 200
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