I am trying to understand each value in the charge density file created by the pp.x routine, and I have one value left to figure out. It is found in the following excerpt: 50 50 90 50 50 90 2 1 5.08748437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.50000000000001732 -0.86602540378446935 0.0000000000000000 0.50000000000001732 0.86602540378446935 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.7261919980186666 590.0501827822 4.5000000000 200.0000000000 17 !!! <------------ First value in this row 1 Si 4.00 1 0.000000000 0.000000000 0.000000000 1 2 0.500000000 0.288675135 0.863095999 1 3.054287997E-03 3.364150707E-03 4.354500484E-03 6.187039502E-03 9.068343858E-03 1.317146744E-02 1.855028001E-02 2.506504742E-02 3.234584693E-02 3.982177226E-02 4.682370980E-02 5.273132449E-02 5.710772140E-02 5.977132349E-02 6.078900283E-02 ... In the marked row, the second and third, and fourth numbers describe the ecutrho/ecutwfc ratio, the ecutwfc value, and the plot_num tag, respectively. It is the first value that I cannot interpret. This value I have bolded seems to be dependent on ecutwfc, ecutrho, and the shape of the cell. However, I cannot find a general solution to compute this value, given these parameters. It is not found in the pwscf.out file data. Please help me to understand what this value means, and how to compute it. Thank you, Hayden Oliver TRACY 3000 Sierra Vista Way Provo, UT 84606
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