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--- benzen_structure_optimization [2009/11/24 15:02]
jelen
+++ benzen_structure_optimization [2018/03/08 15:43]
jesus
@@ Line 1: / Line 1: @@
-Here we describe how to  perform structure optimization of a simple molecule using new version of Fireball.
+Here we describe how to  perform structure optimization of a simple molecule using the new version of the Fireball code.
-These are minimal steps required to optimize atomic structure using quenching optimization method:
+There are minimal steps required to optimize atomic structure using quenching optimization method:
@@ Line 62: / Line 62: @@
    ln -s $CURRENT_DIR_Fdata Fdata
+or we write the path in the variable fdataLocation in the fireball.in file:
+  &OPTION
+  basisfile = initial.bas
+  nstepf = 5000
+  iquench = -1
+  icluster = 1
+  iqout = 3
+  dt = 0.5
+  fdataLocation = '$CURRENT_DIR_Fdata'
+  &END
+  &OUTPUT
+  iwrtxyz = 1
+  &END
 ===== run optimization process =====
@@ Line 135: / Line 150: @@
-{{:benzen:etot_benzen.png|}}
+{{:benzen:etot_benzen.png?700|}}
@@ Line 155: / Line 170: @@
      -4.815981     -0.004012      0.002952
      -6.833808     -1.635777     -0.003761
+Each atomic configuration achieved during the optimization procedure is recorded into the **''answer.xyz''** file. The history can be visualized by e.g. [[http://jmol.sourceforge.net/|Jmol]] program.
+{{:benzen:benzen_opt.png?700|benzene}}

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