Type | Visibility | Attributes | Name | Initial | |||
---|---|---|---|---|---|---|---|
integer, | public | :: | icst | = | 4 |
number of born iterations |
|
integer, | public | :: | ins | = | 1 |
non-spherical calculation =1 full pot, =0 asa |
|
integer, | public | :: | kvrel | = | 1 |
option for the scalar relativistic approximation (=1 sets nsra to 2) |
|
integer, | public | :: | nsra | = | 2 |
option for the scalar relativistic approximation (=2 for sra) |
|
integer, | public | :: | nspin | = | 2 |
number of spins |
|
integer, | public | :: | kte | = | 1 | ||
character(len=20), | public | :: | modeexcorr | = | 'LDA' |
exchange correlation mode |
|
integer, | public | :: | kshape | = | 1 |
= ins |
|
integer, | public | :: | kspinorbit | = | 0 |
spin-orbit coupling |
|
integer, | public | :: | ncoll | = | 0 |
non-collinear calculation |
|
integer, | public | :: | wavefunc_recalc_threshhold | = | 20 |
Number of stored wavefunctions |
|
integer, | public | :: | npan_log | = | 40 |
number of panels in the log region |
|
integer, | public | :: | npan_eq | = | 40 |
number of panels in the equidistant region |
|
integer, | public | :: | ncheb | = | 16 |
probably number of chebyshev nodes |
|
real(kind=8), | public | :: | npan_logfac | = | -1.0D0 |
factor for the generation of the log mesh (-1 defaults to the same behavior as in the host code) |
|
real(kind=8), | public | :: | rmin | = | -1.0D0 |
first point of the new radial mesh |
|
real(kind=8), | public | :: | rlogpan | = | 1.0D0 |
radius of the log panel |
|
integer, | public | :: | calcforce | = | 0 |
calculate the force |
|
integer, | public | :: | calcorbitalmoment | = | 0 |
calculate the orbital moments |
|
integer, | public | :: | calcJijmat | = | 0 |
calculate the magnetic exchange interaction |
|
integer, | public | :: | hfield_apply_niter | = | 0 |
number of iterations for a magnetic field (should only be used to force a spin splitting) |
|
real(kind=8), | public | :: | hfield | = | 0.0D0 |
magnitude of the magnetic field |
|
integer, | public | :: | hfield_apply_niter2 | = | 0 |
number of iterations for a asymmetric magnetic field |
|
real(kind=8), | public | :: | hfield2(2) | = | 0.0D0 |
asymmetric magnetic field for the two spin channels |
|
integer, | public | :: | SCFSTEPS | = | 1 |
number of iterations |
|
integer, | public | :: | imix | = | 2 |
mixing scheme, imix=2 (straight), 3 (broy1), 4 (broy2), 5 (anderson) |
|
integer, | public | :: | NSIMPLEMIXFIRST | = | 0 |
number of initial simple mixing steps |
|
integer, | public | :: | IMIXSPIN | = | 0 |
spin mixing (0 straight, 1 broyden) |
|
real(kind=8), | public | :: | SPINMIXFAC | = | 1.0D0 |
spin mixing factor |
|
integer, | public | :: | spinmixbound | = | 99999 | ||
real(kind=8), | public | :: | mixfac | = | 0.1 |
mixing factor |
|
real(kind=8), | public | :: | fcm | = | 2.0 | ||
real(kind=8), | public | :: | qbound | = | 1d-8 | ||
real(kind=8), | public | :: | qbound_ldau | = | 1d-4 |
qbound for mixing of ldau potential (see calcwldau) |
|
integer, | public | :: | itdbry | = | 40 |
number of iterations which are used for the broyden mixing |
|
integer, | public | :: | lattice_relax | = | 0 |