Dear Gavin the LaO2.energydn file. is 198.34700198.70000200.24747 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.00000 -1.65300 -1.30000 0.24747999.00000 0.23247 0.23247997.00000999.00000999.00000999.00000999.00000999.00000 199.27000200.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.00000 -0.73000 0.23247999.00000999.00000 0.23247997.00000999.00000999.00000999.00000999.00000999.00000999.00000 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1 560 37 1.0 1 -1.77154070241844 2 -0.718682412394716 3 -0.666314211109483 4 -0.549691381928169
::::::::::::::::::::::::::::::::::::::::::::::::::::::::: 34 2.21169474728209 35 2.21528541962115 36 2.41343399886465 37 2.43097648171089 then after calcule band structure I found the energydn file. 198.34700198.70000200.24747 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.00000 -1.65300 -1.30000 0.24747999.00000 0.23247 0.23247997.00000999.00000999.00000999.00000999.00000999.00000 199.27000200.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.23247 0.00000 -0.73000 0.23247999.00000999.00000 0.23247997.00000999.00000999.00000999.00000999.00000999.00000999.00000 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1 560 37 1.0 1 -1.77154070241844 2 -0.718682412394716 3 -0.666314211109483 4 -0.549691381928169 5 -0.549472709725710 6 -0.549472709725690 7 0.227532421190735 ::::::::::::::::::::::::::::::::::::::::::::::::::::: 33 2.19845644105427 34 2.21169474728209 35 2.21528541962115 36 2.41343399886465 37 2.43097648171089 thanks very mutch so what is the solution thanks
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html