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exercises:2017_uzh_cp2k-tutorial:gapw [2017/07/12 00:09] – [2. Task: compute the XAS spectrum of ice-1h] gtocciexercises:2017_uzh_cp2k-tutorial:gapw [2017/07/12 20:24] – gtocci
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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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 mpirun -n 4 cp2k.popt  -i water_xas_gapw.inp -o out.out & mpirun -n 4 cp2k.popt  -i water_xas_gapw.inp -o out.out &
 </code> </code>
-Check the output. You should notice that after the first SCF cycle, where the wavefunction is optimized,+Check the output file as it's being written. You should notice that after the first SCF cycle, where the wavefunction is optimized,
 there are a number of SCF loops where CP2K is performing the XAS simulation, see for instance in the output there are a number of SCF loops where CP2K is performing the XAS simulation, see for instance in the output
 ''XAS_TP_SCF WAVEFUNCTION OPTIMIZATION''. ''XAS_TP_SCF WAVEFUNCTION OPTIMIZATION''.
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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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 plot "./spectrum.inp" using 2:6 with l,  "./spectrum.out" using 1:5 with l plot "./spectrum.inp" using 2:6 with l,  "./spectrum.out" using 1:5 with l
 </code> </code>
 +
 +**Question:**
  
 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]] 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?
   * If our results do not match well with previously published experimental or the simulation data, could you think of possible reasons for the discrepancy?   * If our results do not match well with previously published experimental or the simulation data, could you think of possible reasons for the discrepancy?
exercises/2017_uzh_cp2k-tutorial/gapw.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1