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Modified documentation following the recent changes

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Some options in the input file have been renamed. The description
of the input file in the documentation has been modified accordingly.
This commit is contained in:
Oleg E. Peil 2015-11-19 17:45:31 +01:00
parent 63de4f68a8
commit bdb94c2402
2 changed files with 11 additions and 7 deletions
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5
doc/vasp/source/adv_example.cfg
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@ -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

9
doc/vasp/source/config.rst
View File

@ -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.
- *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.