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Small cleanup. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9339 c92efa57-630b-4861-b058-cf58834340f0
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dalcorso 2012-08-19 16:10:27 +00:00
parent 63f247a795
commit 86f2be50ae
3 changed files with 4 additions and 4 deletions
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2
PP/examples/CLS_FS_example/README
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@ -11,7 +11,7 @@ The definition of a FS core-level-shift is based on a difference
of energies and it's then necessary to take a reference atom in the
configuration studied to obtain the relative core level shifts. In this
example a very simple calculation regarding the SCLS (surface core level
shift) in the rhodium 011 slab is presnted.
shift) in the rhodium 011 slab is presented.
First the slab has to be defined with the correct parameters (how many
layers are needed to find a bulk-like atom, the separation between the

4
PP/examples/CLS_IS_example/README
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@ -17,7 +17,7 @@ type with a different, core-exited, electronic configuration.
The calculation proceeds as follows:
1) make a self-consistent calculation for Pd [011] slab adding the
1) make a self-consistent calculation for Rh [011] slab adding the
core-exited PP in the ATOMIC_SPECIES. All the atomic positions will
be defined by the normal PP, the addition of the exited PP in the list
is needed for the next step. Notice that in &system the ntyp variable
@ -60,7 +60,7 @@ Rhs 1.0 Rhs.pbe-rrkjus_lb.UPF (core-ex. [s], NOT USED in ATOMIC_PO
Rhp 1.0 Rhs.pbe-rrkjus_lb.UPF (core-ex. [p], NOT USED in ATOMIC_POSITIONS)
Os 1.0 Rhs.pbe-rrkjus_lb.UPF (core-ex. NOT USED in ATOMIC_POSITIONS)
- Once the SCF is finished it is possibile to define several different
- Once the SCF is finished it is possible to define several different
initial_state runs, each testing a different IS contribution. In every
run one has to defined just ONE core-excited configuration per atomic
type while excitations of different atomic types can be defined in a

2
PP/examples/dipole_example/README
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@ -27,7 +27,7 @@ variables see the appropriate INPUT_* file)
1) make a self-consistent calculation for Ni+CO slab (input=ni+co.scf,
output=ni+co.scf.out). Emaxpos, eopreg and edir are the essential
variables needed to define position and width of electric double
layer giving the the dipole correction.
layer giving the dipole correction.
2) extract the total electrostatic potential (V_bare + V_H potential)
with a post-process run (input=ni+co.pp.in, output=ni+co.pp.out,