Dear users,
In the example of the workfunction for Al(100), we can get a file
"Al100.pot" after executing pp.x after runing pp.x
The header part in the file is shown below *(L1, L2... denote the line
numbers)*:
L1: 18 18 120 18 18 120 4 1
L2: 6 5.42350901 0.00000000 6.36396103 0.00000000
0.00000000 0.00000000
L3: 74.5076722547 4.0000000000 25.0000000000 11
L4: 1 Al 3.00
L5: 1 0.000000000 0.000000000 4.242640687 1
L6: 2 0.500000000 0.500000000 3.535533906 1
L7: 3 0.000000000 0.000000000 2.828427125 1
L8: 4 0.500000000 0.500000000 2.121320344 1
Could anyone explain the meaning of this part? I didn't find the code in
pwscf which generates the header part.
Actually I can guess some of them like FFT grid and coordinates, but I'm
not sure for each number shown above. I appreciate experienced users'
giving a hand. Many thanks.
Bests
Fang
--
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
East China Normal University <http://english.ecnu.edu.cn/>
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