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Added a bugfix on the format string of the VC RELAX
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Modules/Relax.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -683,7 +683,7 @@ def vc_relax(self, target_press = 0, static_bulk_modulus = 100,
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Gibbs Free energy = {:.10e} eV {}
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Zero energy = {:.10e} eV
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""".format(Press / CC.Units.GPA_TO_EV_PER_A3, press_err/ CC.Units.GPA_TO_EV_PER_A3, target_press , Vol,target_press_evA3 * Vol, helmoltz, mark_helmoltz, gibbs, mark_gibbs, self.minim.eq_energy)
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""".format(Press / CC.Units.GPA_TO_EV_PER_A3, press_err/ CC.Units.GPA_TO_EV_PER_A3, target_press, target_press, Vol, target_press_evA3 * Vol, helmoltz, mark_helmoltz, gibbs, mark_gibbs, self.minim.eq_energy)
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print(message)
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# print " ====================== "
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# print " ENTHALPIC CONTRIBUTION "

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