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More misspells of "exciting" 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13167 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2016-11-21 14:32:11 +00:00
parent f9b88c63de
commit 4acad5b1e8
2 changed files with 15 additions and 15 deletions
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18
PP/examples/CLS_FS_example/README
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@ -23,13 +23,13 @@ calculation but the parameters are chosen in order to keep the example
fast and instructive.
In the slab geometry it's natural to take the atom in the central layer,
that mimics the bulk environment, as refernce and calculate all CLS from
that mimics the bulk environment, as reference and calculate all CLS from
the difference w.rt. this one. In this example the other interesting
atoms are the atoms in the surface layer and the one in the first
subsurface layer. Once the desired atoms are identified the procedure
is straightforward and can be defined in few steps:
1) Make a regular SCF calculation of the slab where the core-exited
1) Make a regular SCF calculation of the slab where the core-excited
pseudo-potential is used for the reference atom.
2) Make several other SCF calculations, one for each selected atom in
@ -42,14 +42,14 @@ is straightforward and can be defined in few steps:
----------------
1) For this simulation, and all the following ones, it's necessary to
define a normal pseudo-potential and a core-exited one for Rhodium. The
define a normal pseudo-potential and a core-excited one for Rhodium. The
two potentials have to be consistent with each other (functional,
parameters, ecc..), being the core-exited one a PP for the same atomic
type with a different, core-exited, electronic configuration. (The
instructions to generate of a core-exited PP can be found in the ld1.x
parameters, ecc..), being the core-excited one a PP for the same atomic
type with a different, core-excited, electronic configuration. (The
instructions to generate of a core-excited PP can be found in the ld1.x
manual.)
Once the PP and the core-exited PP are defined the calculation is
Once the PP and the core-excited PP are defined the calculation is
a regular SCF run with the only difference that the bulk atom, the
reference, is defined by the core-excited PP. ONLY the reference atom
is defined in this way and ntyp variable in the &system namelist has to
@ -61,7 +61,7 @@ the configuration and all the precautions of possible interaction have
to be considered. In the example a slab 1x1 is used only to let the
example run on an average single CPU, again this is just a reference
structure. It's possible, and in fact true, that a bigger supercell is
needed, for example a 2x2 or a 3x3, to keep all the core-exited atoms
needed, for example a 2x2 or a 3x3, to keep all the core-excited atoms
enough separated, avoid an interaction between them.
(input=rh011bulk.scf.in, output=rh011bulk.scf.out)
@ -80,7 +80,7 @@ be identical to the reference SCF calculation.
(input=rh011surf.scf.in, output=rh011surf.scf.in)
3) Once obtained the energy for all the atoms identified the CLS are
defined as the difference between the GS energy of the particualar SCF
defined as the difference between the GS energy of the particular SCF
calculation and the GS energy of the reference SCF one:
SCLS = energy_gs(surface core-excited) - energy_gs(bulk core-excited)

12
PP/examples/CLS_FS_example/run_example
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@ -109,14 +109,14 @@ ATOMIC_POSITIONS (alat)
Rh 0.25000000 0.35000000 0.50000000
Rh 0.00000000 0.00000000 0.25000000
Rhs 0.25000000 0.35000000 0.00000000 ! Bulk atom core-exited
Rhs 0.25000000 0.35000000 0.00000000 ! Bulk atom core-excited
Rh 0.00000000 0.00000000 -0.25000000
Rh 0.25000000 0.35000000 -0.50000000
K_POINTS {gamma}
EOF
$ECHO
$ECHO " running pw.x for Rh011_[bulk-exited] slab...\c"
$ECHO " running pw.x for Rh011_[bulk-excited] slab...\c"
$PW_COMMAND < rh011bulk.scf.in > rh011bulk.scf.out
check_failure $?
$ECHO " done"
@ -153,7 +153,7 @@ Rhs 1.0 Rhs.pbe-rrkjus_lb.UPF
ATOMIC_POSITIONS (alat)
Rhs 0.25000000 0.35000000 0.50000000 ! Surface atom core-exited
Rhs 0.25000000 0.35000000 0.50000000 ! Surface atom core-excited
Rh 0.00000000 0.00000000 0.25000000
Rh 0.25000000 0.35000000 0.00000000
Rh 0.00000000 0.00000000 -0.25000000
@ -162,7 +162,7 @@ Rh 0.25000000 0.35000000 -0.50000000
K_POINTS {gamma}
EOF
$ECHO
$ECHO " running pw.x for Rh011_[surface-exited] slab...\c"
$ECHO " running pw.x for Rh011_[surface-excited] slab...\c"
$PW_COMMAND < rh011surf.scf.in > rh011surf.scf.out
check_failure $?
$ECHO " done"
@ -199,7 +199,7 @@ Rhs 1.0 Rhs.pbe-rrkjus_lb.UPF
ATOMIC_POSITIONS (alat)
Rh 0.25000000 0.35000000 0.50000000
Rhs 0.00000000 0.00000000 0.25000000 ! Layer1 atom core-exited
Rhs 0.00000000 0.00000000 0.25000000 ! Layer1 atom core-excited
Rh 0.25000000 0.35000000 0.00000000
Rh 0.00000000 0.00000000 -0.25000000
Rh 0.25000000 0.35000000 -0.50000000
@ -207,7 +207,7 @@ Rh 0.25000000 0.35000000 -0.50000000
K_POINTS {gamma}
EOF
$ECHO
$ECHO " running pw.x for Rh011_[layer(-1)-exited] slab...\c"
$ECHO " running pw.x for Rh011_[layer(-1)-excited] slab...\c"
$PW_COMMAND < rh011layer1.scf.in > rh011layer1.scf.out
check_failure $?
$ECHO " done"