exercises:2017_uzh_cp2k-tutorial:gapw
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exercises:2017_uzh_cp2k-tutorial:gapw [2017/07/12 14:38] – gtocci | exercises: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 | DIPOLE_FORM | ||
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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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How do your results for the convoluted spectrum compare with previous experiments and simulations? | How do your results for the convoluted spectrum compare with previous experiments and simulations? | ||
- | Look for instance at the Bottom | + | Look for instance at the bottom |
- | or Fig 2 of [[doi>http:// | + | or Fig 2 of [[doi> 10.1063/ |
There should be several things that do not match with our calculations. | There should be several things that do not match with our calculations. | ||
Apart from a shift towards larger binding energies compared with the two papers, | Apart from a shift towards larger binding energies compared with the two papers, | ||
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</ | </ | ||
- | * Compare the spectra between each other and with the paper [[doi>http:// | + | * Compare the spectra between each other and with the paper [[doi> |
* Fig.5 of this review [[doi> | * Fig.5 of this review [[doi> | ||
* What is the main reason for the different shapes between water and ice? | * What is the main reason for the different shapes between water and ice? |
exercises/2017_uzh_cp2k-tutorial/gapw.1499870293.txt.gz · Last modified: 2020/08/21 10:15 (external edit)