PARCHG file

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PARCHG file

Postby IBRAHIM » Mon Mar 26, 2018 2:00 pm

Dear All,

Using LPARD=.TRUE. to write band decomposed charge density, PARCHG file contains 10 columns.
But at the end of the spin_up+spin_down and spin_up-spin_down there are only two numbers, for example:

3.6174 3.2749 2.9017 2.5065 2.1012 1.6996 1.317 0.9688 0.66835 0.42572
0.24606 0.12902 6.90E-02 5.63E-02 7.90E-02 0.12448 0.18131 0.24003 0.29367 0.33771
0.36992 0.38978 0.39799 0.3959 0.38506 0.36708 0.34357 0.31614 0.2864 0.25582
0.2256 0.19658 0.16931 0.14414 0.12129 0.10085 8.28E-02 6.68E-02 5.26E-02 3.99E-02
2.85E-02 1.85E-02


Please, can you tell me why there are only two numbers at the end and what about the rest of columns?

Best regards,
Ibrahim
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Re: PARCHG file

Postby DannyVanpoucke » Mon Apr 16, 2018 6:36 pm

probably simple arithmetic :-)
Multiply the number of gridpoints in each direction used in the PARCHG file (i.e. the three integers following the geometry at the beginning of the file). Then divide this number by the number of columns. The remainder is the number of values on that last line. That means there are no more numbers.

Cheers,
Danny
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Re: PARCHG file

Postby IBRAHIM » Wed Apr 18, 2018 2:01 pm

Thanks Dr. Danny Vanpoucke for the explanation.

Ibrahim
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