diff --git a/doc/vasp/source/adv_example.cfg b/doc/vasp/source/adv_example.cfg index a02179c1..12dcc6f8 100644 --- a/doc/vasp/source/adv_example.cfg +++ b/doc/vasp/source/adv_example.cfg @@ -3,14 +3,13 @@ EFERMI = -0.6 [Group 1] SHELLS = 1 2 -EMIN = -7.6 -EMAX = 2.7 +EWINDOW = -7.6 2.7 [Shell 1] # Ni shell IONS = 5 6 7 8 LSHELL = 2 -RTRANSFORM = +TRANSFORM = 0.0 0.0 0.0 0.0 1.0 0.0 0.0 1.0 0.0 0.0 diff --git a/doc/vasp/source/config.rst b/doc/vasp/source/config.rst index b550d64b..a7805d69 100644 --- a/doc/vasp/source/config.rst +++ b/doc/vasp/source/config.rst @@ -102,7 +102,7 @@ of them will be ignored by config parser. In all cases when a division is performed the result must be integer. Otherwise, the matrices are considered to be inconsistent. - - *EMIN*, *EMAX* (float): energy window. Should be given only if no excplicit groups + - *EWINDOW* (float, float): energy window. Should be given only if no excplicit groups is specified. Otherwise, the values are overriden by group parameters. @@ -113,7 +113,12 @@ Defines a group of shells. Note that the group tag can be any string without whi It will be used to tag intermediate output files. **Required parameters:** - - *SHELLS* ([int]): indices refering to shells forming the group. - - *EMIN*, *EMAX*: the bottom and top of the energy window with respect to the Fermi level. - + - *SHELLS* ([int]): indices refering to shells forming the group. + - *EWINDOW* (float, float): the bottom and top of the energy window with respect to the Fermi level. + +**Optional parameters:** + - NORMALIZE (True/False): if True, orthogonalizetion is performed (default behavior). + - *NORMION* (True/False): if True, orthogonalization is performed on each site + separately; if False, all projectors of the group are orthogonalized together. +