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exercises:2019_conexs_newcastle:ex3

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exercises:2019_conexs_newcastle:ex3 [2019/09/10 16:49]
abussy
exercises:2019_conexs_newcastle:ex3 [2019/09/13 10:57]
abussy [Part 2: XAS calculations]
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   &DFT   &DFT
-    ​BASIS_SET_FILE_NAME ​ EMSL_BASIS_SETS ​basis set file with all-electron basis set +    !where to find all-electron basis sets and potentials 
-    POTENTIAL_FILE_NAME ​ POTENTIAL ​! file with parameters for all-electron calculations+    BASIS_SET_FILE_NAME ​ EMSL_BASIS_SETS 
 +    POTENTIAL_FILE_NAME ​ POTENTIAL ​
     UKS     UKS
  
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     &SCF     &SCF
-      MAX_SCF ​30+      MAX_SCF ​50
       EPS_SCF 1.0E-5       EPS_SCF 1.0E-5
       SCF_GUESS ATOMIC       SCF_GUESS ATOMIC
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       &END MIXING       &END MIXING
  
-      &​OUTER_SCF 
-        EPS_SCF 1.0E-5 
-        MAX_SCF 50 
-      &END OUTER_SCF 
     &END SCF     &END SCF
  
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            ​ELECTRONIC_TEMPERATURE [K] 300            ​ELECTRONIC_TEMPERATURE [K] 300
            ​METHOD FERMI_DIRAC            ​METHOD FERMI_DIRAC
-           &END SMEAR+         &END SMEAR
       &END SCF       &END SCF
  
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 <​note>​ In this exercise we have obtained absorption spectra using a simple basis set, in order to performed the calculations on small machines and using a limited time. Therefore, careful tests on basis set size, XC functional etc have to be carried out for production runs to get more reliable spectra. </​note> ​ <​note>​ In this exercise we have obtained absorption spectra using a simple basis set, in order to performed the calculations on small machines and using a limited time. Therefore, careful tests on basis set size, XC functional etc have to be carried out for production runs to get more reliable spectra. </​note> ​
  
 +
 +You can check the tutorial [[exercises:​2017_uzh_cp2k-tutorial:​gapw|Gaussian and Augmented Plane Wave Method]] in case you want to compute more absorption spectra.
  
  
  
exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2019/09/13 10:57 by abussy