tfibsto

.false.This correction can then be included only when necessary, i.e. when the atoms are close to equilibrium in a structural relaxation run.

.true.if the force should be calculated at the end of the self-consistent cycle This variable is automatically set to

.true.pre when performing structural optimization.

Unless explicitly stated otherwise, EXCITING uses atomic
units. In
this system

\tt exciting.inequals 1717.2445320376 Tesla.

true, then the atomic positions,

vacuum.

INFO.OUTshould be added to the total by hand. This field is applied throughout the entire unit cell. To apply magnetic fields in particular muffin-tins use the

bfcmtvect ors in the

atomsblock. Collinear calculations are more efficient if the field is applied in the

spinorbis

.true., then a

spinpol.

.true.if a spin-spiral calculation is require Experimental feature for the calculation of spin-spiral states. See

vqlssfor details.

spinprl.

rgkmaxdivided by the smallest muffin-tin radius.

swidthdetermines the width of the approximate delta function.

nemptygreater than zero allows the additional states to act as a buffer in such cases. Furthermore, magnetic calculations use the first-variational eigenstates as a basis for setting up the second-variational Hamiltonian, and thus

nemptywill determine the size of this basis set. Convergence with respect to this quantity should be checked.

.true.no symmetries, apart from the identity, are used anywhere in the code.

truethe frozen core approximation is applied, i.e., the core states are fixed to the atomic states.

autokptis set to

truethen the mesh sizes will be determined by

reducekset to

trueif the

GEOMETRY.OUT.

The position of atom

tau0atmfor

tau0atm.

STATE.OUTbut with positions from

exciting.in.

ngrdos. Then the

ngrdosshould be increased or

nwdosdecreased. Alternatively, the output function can be artificially smoothed up to a level given by

nsmdos. This is the number of successive 3-point averages to be applied to the function

no special blocks required

reduceqset to

trueif the