The solution is to create a correct struct file.
Your struct file is NOT a half-Heusler structure with spacegroup 216.
Am 23.07.2020 um 22:23 schrieb Peeyush Kumar Kamlesh:
Before that when I run the command x nn, it shows following error:
WARNING: Mult not equal. PLEASE CHECK outputnn-file
thanks for replay :my compound has one Mn atom with one position , i'm trying
to split it to get tow atoms of Mn in unit cell but i cant because Mn has one
position can i do for exemple : displace (at least one) atoms
Le jeudi 23 juillet 2020 à 17:49:26 UTC+2, Tran, Fabien
a écrit :
Before that when I run the command x nn, it shows following error:
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
I have tried by putting different values for nn, but it is not changing.
What will be its solution?
On Fri, Jul 24, 2020
Dear Wien2k users,
Greetings!
I am working on XYZ half-Heusler compounds with space group no.-216. When I
do initialization of a struct file of a supercell. then output of x sgroup
shows some warning:
warning: !!! Number of inequivalent atoms has changed. !!! Old value= 34
New value= 40 warning:
Dear wien2k user's
for antiferromagnetic calculation : i have to split the position of Mn atom to
get 2 atoms in unit cell but in my case.struct the Mn atom has only one
position
so what i have to do ???
can i displace Mn atom ??
thanks in advance
You need to construct a super cell which contains several Mn atoms (at least
one for each orientation of the magnetic moment).
Then, you need to put labels (1, 2) in case.struct to avoid to reobtain the
original cell after init_lapw.
See for instance discussion here
It is the expected behaviour.
Of course, it would be easy to remove such files on the local SCHRATCH
directory. However, in many cases you may run such calculations on
different nodes (and thus different local scratch directories), while
eg. on the frontend, where you "clean", there are no
Dear all,
I am running parallel k-points over several nodes, which run fine (19.1
version).
However, I have defined local scratch directories on nodes to reduce
file transfers (defining the scratch variable in .bashrc), as recommended.
I see that .vector files accumulate there at each case
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