LCALCPOL: Difference between revisions

Revision as of 11:29, 19 March 2011

LCALCPOL = .TRUE. | .FALSE.
Default: LCALCPOL = .FALSE.

Description: LCALCPOL=.TRUE. switches on the evaluation of the Berry phase expressions for the macroscopic electronic polarization in accordance with the so-called Modern Theory of Polarization.

For LCALCPOL=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors G_i, i=1,2,3, (i.e. Σ_i P·G_i) in a single run (unlike LBERRY=.TRUE.).

Related Tags and Sections

Berry phases and finite electric fields, LCALCEPS, EFIELD_PEAD, LPEAD, IPEAD, LBERRY, IGPAR, NPPSTR, DIPOL

Contents

@@ Line 3: / Line 3: @@
 Description: {{TAG|LCALCPOL}}=.TRUE.  switches on the evaluation of the Berry phase expressions for the macroscopic electronic polarization in accordance with the so-called [[Berry_phases_and_finite_electric_fields#Modern_Theory_of_Polarization|Modern Theory of Polarization]].
 ----
-For {{TAG|LCALCPOL}}=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors '''G'''<sub>i</sub>, ''i''=1,2,3,  (i.e.  ) in a single run (unlike {{TAG|LBERRY}}=.TRUE.).
+For {{TAG|LCALCPOL}}=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors '''G'''<sub>i</sub>, i=1,2,3,  (i.e. &Sigma;<sub>i</sub> '''P'''&middot;'''G'''<sub>i</sub>) in a single run (unlike {{TAG|LBERRY}}=.TRUE.).
 == Related Tags and Sections ==
+[[Berry_phases_and_finite_electric_fields|Berry phases and finite electric fields]],
+{{TAG|LCALCEPS}},
+{{TAG|EFIELD_PEAD}},
+{{TAG|LPEAD}},
+{{TAG|IPEAD}},
+{{TAG|LBERRY}},
+{{TAG|IGPAR}},
+{{TAG|NPPSTR}},
+{{TAG|DIPOL}}
 ----
 [[The_VASP_Manual|Contents]]
 [[Category:INCAR]][[Category:Berry phases]]