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exercises:2017_uzh_cp2k-tutorial:gapw

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exercises:2017_uzh_cp2k-tutorial:gapw [2017/07/12 00:21] – [2. Task: compute the XAS spectrum of ice-1h] 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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       QUADRATURE   GC_LOG       QUADRATURE   GC_LOG
       ! parameters needed for the GAPW method, look at the manual for more details       ! parameters needed for the GAPW method, look at the manual for more details
-      EPSFIT       1.E-4+      EPSFIT       1.E-4 ! precision to give the extension of a hard gaussian
       EPSISO       1.0E-12       EPSISO       1.0E-12
       EPSRHO0      1.E-8       EPSRHO0      1.E-8
       LMAXN0       4       LMAXN0       4
       LMAXN1       6       LMAXN1       6
-      ALPHA0_H     10+      ALPHA0_H     10 ! Exponent for hard compensation charge
     &END QS     &END QS
     &SCF     &SCF
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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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 previously published calculations and NEXAFS experiments for ice 1h: previously published calculations and NEXAFS experiments for ice 1h:
 <code> <code>
-../../LIB_TOOLS/get_average_spectrum.sh+../LIB_TOOLS/get_average_spectrum.sh
 </code> </code>
  
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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 of Fig.2 of the papers [[doi>http://dx.doi.org/10.1063/1.2928842]] +Look for instance at the bottom of Fig.2 of the papers [[doi> 10.1063/1.2928842]] 
-or Fig 2 of [[doi>http://dx.doi.org/10.1063/1.1879752]].+or Fig 2 of [[doi> 10.1063/1.1879752]].
 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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 </code> </code>
  
-  * Compare the spectra between each other and with the paper [[doi>http://dx.doi.org/10.1063/1.2928842]] where the spectra for both ice 1h and single water snapshots have been calculated.+  * Compare the spectra between each other and with the paper [[doi>10.1063/1.2928842]] where the spectra for both ice 1h and single water snapshots have been calculated.
   * Fig.5 of this review [[doi>10.1021/acs.chemrev.5b00672]] also shows a comparison between recent ice and liquid water spectra. Can you clearly identify the  pre-, main- and post-edge features in the bulk water spectra and in ice?   * Fig.5 of this review [[doi>10.1021/acs.chemrev.5b00672]] also shows a comparison between recent ice and liquid water spectra. Can you clearly identify the  pre-, main- and post-edge features in the bulk water spectra and in ice?
   * 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?
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