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exercises:2019_conexs_newcastle:ex3

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exercises:2019_conexs_newcastle:ex3 [2019/09/12 06:21]
abussy [Part 4: Changing basis set]
exercises:2019_conexs_newcastle:ex3 [2019/09/13 10:57]
abussy [Part 2: XAS calculations]
Line 181: Line 181:
  
   &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
  
Line 209: Line 210:
  
     &SCF     &SCF
-      MAX_SCF ​30+      MAX_SCF ​50
       EPS_SCF 1.0E-5       EPS_SCF 1.0E-5
       SCF_GUESS ATOMIC       SCF_GUESS ATOMIC
Line 219: Line 220:
       &END MIXING       &END MIXING
  
-      &​OUTER_SCF 
-        EPS_SCF 1.0E-5 
-        MAX_SCF 50 
-      &END OUTER_SCF 
     &END SCF     &END SCF
  
Line 265: Line 262:
            ​ELECTRONIC_TEMPERATURE [K] 300            ​ELECTRONIC_TEMPERATURE [K] 300
            ​METHOD FERMI_DIRAC            ​METHOD FERMI_DIRAC
-           &END SMEAR+         &END SMEAR
       &END SCF       &END SCF
  
exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2019/09/13 10:57 by abussy