So in step 2 when I change the grid, should I use both -redklist and
-newklist or only -redklist?
As I understand, redklist is for using a reduced k-mesh for HF while a
larger one is used for the LDA/GGA functional. So then what is the
meaning of newklist and its usage?
When you create a
It is VERY important to check which In atoms you replace by Al.
View your structure and check: Did you cluster the Al on one side of the
supercell ? Did you introduce a "layered" like distribution ?
Most likely you want a "random" substitution, without any ordering
(otherwise experiment
It looks like the error is most likely because you gave the program one
core value (E_core1 of -175.4856 on line 5) when it must have two.
As seen under section "8.11.3 Input" on page 170 of the WIEN2k 19.1/19.2
usersguide [1], the joint program also must have as input an E_core2
value in
Dear WIEN2k users,
The above mentioned case.injoint input file gives me syntax error when I do
x joint -up
forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
Image PCRoutineLine
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