[Pw_forum] some problem with ld1.x

[mohsen modaresi]

Dear espresso users
I will be grateful if you help me with this
I tried to use (ld1.x), i worked with example that i get from (
http://www.fisica.uniud.it/~giannozz/QE-Tutorial/<http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/>)
and i have not any problem but when i try to write a new input file for
(ld1.x) i faced with problems.
some of them are:
1) this is structure that used for si ( config="[Ne] 3s2 3p2 3d-1" ), Si is
special case or 3d bands are special or d bands are special? we know that Si
structure is  ("[Ne] 3s2 3p2") why they add 3d-1 term to this structure?what
it means?
2) this example is about Si, if we have a structure like GaAS what is our
(config)? we must work with Ga configuration or As configuration? what is
(zval)?
I have this problems becuse i have only one example, Can any body get me
inpute file for ld1.x?
Thanks

Mohsen Modaresi
deppartement of physics, Msc student of Solid State Physics, Ferdowsi
University, Iran
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