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fix the output format in aveElecStatPot.py (#4367)
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* Convert the unit of the average electrostatic potential to eV and also save the results in Ry, and modify the script for calculating and plotting the average electrostatic potential to automatically plot the figure.

* fix the output format in aveElecStatPot.py
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xdzhu authored Jun 14, 2024
1 parent 3c3fb66 commit 204c1f9
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2 changes: 1 addition & 1 deletion tools/average_pot/aveElecStatPot.py
Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,7 @@

output.write("iz\t\t Average(Ry)\t\t z(Angstrom)\t\t Average(eV)\n")
for iz in range(nz):
output.write("{:<7d}\t{:>16.9e}\t{:>16.9e}\t{:>16.9e}\n".format(iz, z_Ang[iz], average[iz], average_eV[iz]))
output.write("{:<7d}\t{:>16.9e}\t{:>16.9e}\t{:>16.9e}\n".format(iz, average[iz], z_Ang[iz], average_eV[iz]))


z_values = z_Ang
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