Unit Conventions in McPhase

In most cases units of input parameters and output properties in McPhase cannot be modified and are fixed in the program code. In output files usually the unit is given in the column header. In table (9) the unit conventions are listed.

Table 9: Units in the program package McPhase:

Physical Quantity	symbol	unit	typical file(s)/programs
Born van Karman spring	$c_L(ij)$	N/m	bvk_parameter.table
Charge	CHARGE	$\vert e\vert$	*.sipf
Coupling constants	$K_{\alpha\beta}(ij)$	meV	mcphas.j
Crystal field parameters	$B_l^m, L_l^m$	meV	*.sipf
Debye Waller Factor	DWF, $B_{iso}/2$	Å$^2$	*.sipf, mcdiff.in
Phonon-Displacement	$\mathbf P$	Å	singleion, spins
Phonon-Displacement	$\mathbf u$	1	singleion
Electric Field	$\mathbf E_{\rm el}$	kV/mm	mcphas.ini, mcphas.fum
Electric Polarisation	$\mathbf P_{\rm el}$	|e|/Å$^2$	mcphas.fum
Elastic constants	$c^{\alpha\beta}$	meV/primitve unit cell	mcphas.j
Elastic Energy	$E_{elastic}$	meV/ion	mcphas.fum
Energy	cf-parameters Blm Llm, free energy u	meV	*.sipf, mcphas.fum ...
Lattice Constant	a,b,c	Å	mcdiff.in, mcphas.j
Magnetic Field	H, Ha, Hb, Hc	Tesla	mcphas.ini, mcdisp.mf ...
Magnetic Moment	mu, $\mu$	$\mu_B$	mcphas.fum
Neutron Cross Section	sigma ,$\sigma$	barn	mcdisp.qei
Neutron Scattering Length	SCATTERINGLENGTHREAL	$10^{-12}$ cm	*.sipf, mcdiff.in
	SCATTERINGLENGTHIMAG
Radial Integrals	R2,R4,R6 , $\langle r^l \rangle$	$a_0^2$, $a0=0.5292$ Å
Stress tensor	$\sigma^{\alpha}$	GPa	mcphas.fum, mcphas.ini
Temperature	T	Kelvin	mcphas.ini, mcdisp.mf ...
Wave length	lambda, $\lambda$	Å	mcdiff.in
Wave vector	k, ki, kf, Q, Qx, Qy, Qz	1/Å	mcdisp.par