Properties: Compton Profile

Lukas.jd

Dear Crystal Support Team,

In CRYSTAL17, when I try to calculate Compton Profile (with the properties part) for EuTiO3, EuZrO3, Eu2O3, SmCo5 and Sm2Co17(f-electrons) I got this type of errors message

ERROR **** F90MAIN3 **** PROF OPTION NOT COMPATIBLE WITH F ORBITALS

CrystalSupport

Dear @Lukas-jd,

As you saw, the option you've been using to compute Compton profiles (CPs) does not work with f-type orbitals.

Luckily, there is an alternative option in PROPERTIES that allows to compute CPs with f-type orbitals. It is the BIDIERD option (see Manual) that computes first the directional B(r) function and then Fourier transforms it into the corresponding CP.

A possible syntax is like this:

BIDIERD
1 30000 0.001 0 1
PROF
60 0.1
DIR
1 0 0
END
END

The numbers below the DIR keyword define the direction. In this case it is [100].

dmitoli

This is a bold test.

This is an italic test.

Some code:

import numpy as np
def test(a):
    y = a**2
    return y

dmitoli

Quick reply: does the timeline work as intended?

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Properties: Compton Profile