Hello everyone.

i was wondering could somebody help me with reading VASP CHGCAR files. I know i can use VESTA to plot them, but i'm interested in reading them by myself.

So i have CHGCAR with folowing numbers:

Bi

1.00000000000000

4.745800 0.000000 0.000000

2.568510 3.990660 0.000000

2.568510 1.401370 3.736510

Bi

2

Direct

0.233890 0.233890 0.233890

0.766110 0.766110 0.766110

56 56 56

0.13057122206E+01 0.13184257240E+01 0.13569939922E+01 0.14227318793E+01 0.15179252489E+01

0.16459376075E+01 0.18112983716E+01 0.20197297154E+01 0.22780756573E+01 0.25941098655E+01

0.29762139393E+01 0.34329320342E+01 0.39724170893E+01 0.46017859565E+01 0.53263952206E+01

0.61490400255E+01 0.70690730643E+01 0.80814505843E+01 0.91757449602E+01 0.10335219951E+02

0.11536134466E+02 0.12747501554E+02 0.13931553134E+02 0.15045121265E+02 0.16042029949E+02

......

...... (more lines with 5 numbers per line) 

......

augmentation occupancies 1 78

......

The manual says:

  • CHGCAR file contains the lattice vectors, atomic coordinates, the total charge density multiplied by the volume $ \rho(r)* V_{\rm cell}$ on the fine FFT-grid (NG(X,Y,Z)F), and the PAW one-center occupancies.

As i understand, "56 56 56" line refers to dimensions of FFT-grid. So there must be 56*56*56=175616 values of $ \rho(r)* V_{\rm cell}$. But this number is inconsistent with number of values in CHGCAR or number of lines or smth.

What i misunderstood? Please help.

And thanks in advance!

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