In ABINIT, with one dataset for a fixed wavevector (see topic_q-points), one can compute all such second-order derivatives. ABINIT will already perform some post-processing treatment of the second-order derivatives (e.g. computation of the dynamical matrix, and corresponding eigenenergies and eigendisplacements), although the most extended post-processing treatment is provided by ANADDB. Thus, there is some overlap of the two executables, with some common input variables. Usually, the action of an input variable with the same name in the two executables is very similar, although there are some input variables that govern more options in ANADDB then in ABINIT, because of the previously mentioned difference in capabilities. In the database of input variables, the input variables related to ABINIT or ANADDB are clearly distinguished.
The band-by-band decomposition of the Born effective charge tensors can be computed thanks to prtbbb. The related localization tensor (see [Veithen2002] can also be computed.
Phonon calculations are arbitrary q-points can be done under finite electric field (topic_Berry).
It will be the easiest to discover the capabilities of these two executables through the lesson_rf1 of the tutorial.
See topic_DFPT for the general information about DFPT, topic_q-points for the specification of q-points,
and topic_PhononBands for the computation of full phonon bands.
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Compulsory input variables:
... rfatpol [Response Function : ATomic POLarisation]
... rfdir [Response Function : DIRections]
Basic input variables:
... asr@anaddb [Acoustic Sum Rule]
... dieflag@anaddb [DIElectric FLAG]
... ngqpt@anaddb [Number of Grids points for Q PoinTs]
... rfasr [Response Function : Acoustic Sum Rule]
Useful input variables:
... amu [Atomic Mass Units]
... chneut [CHarge NEUTrality treatment ]
... chneut@anaddb [Integer for CHarge NEUTrality treatment]
... dipdip [DIPole-DIPole interaction ]
... eivec@anaddb [EIgenVECtors]
... enunit@anaddb [ENergy UNITs]
... frmax@anaddb [FRequency MAXimum]
... frmin@anaddb [FRequency MINimum]
... nfreq@anaddb [Number of FREQuencies]
... prtvol@anaddb [PRinT VOLume]
... q1shft@anaddb [Q shifts for the grid number 1]
... symdynmat [SYMmetrize the DYNamical MATrix]
... symdynmat@anaddb [SYMmetrize the DYNamical MATrix]
Input variables for experts:
... rfmeth@anaddb [Response-Function METHod]
... selectz@anaddb [SeLECT Z]
... thermal_supercell@anaddb [THERMALized SUPERCELL lattice vectors]
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tests/v2/Input: t13.in
t15.in
t16.in
t17.in
t18.in
t19.in
t20.in
t21.in
t39.in
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