Dear Prof. Blaha,
thanks a lot for your reply. I have corrected the .machines file
(the node with 6 cores is automatically chosen):
-
lapw0: alcc92:6
1:alcc92:6
granularity:1
extrafine:1
-
but nevertheless got the following output in case.dayfile:
The PMPI_Comm_size: Invalid communicator, error stack is almost
always due to issues with how the mpi version was compiled and linked.
Common issues include:
1) Not using the ifort/icc mpi compilers.
2) Not using the correct linking options for the flavor of mpi that
you are using
3) Problems with
Dear Wien2k users,
Some time ago there was discussed topic about xc energy
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01719.html.
Since then Wien2k has KVC flag allowing to print :EXC contribution to
the total energy. Could you please navigate me how:
1. one gets separate
Hi,
For 1 there is IGRAD.EQ.33 in vxclm2.f which is for exchange-only PBE
(then correlation c is c=xc-x). For such thing the correct procedure is to
plug the PBE orbitals (obtained from an usual PBE calculation) into the
exchange-only PBE:
1) replace 13 by 33 in case.in0
2) x lapw0
I' m not
Dear Prof. Blaha,
Thank you for your suggestion. I tried using hexagonal structure of bulk Al
with 39 MLs and 61x61x1 k-mesh. Actually I can reproduce plasma frequency
and dielectric function compared to the results from one Al atom unit cell
calculations.
I plotted the calculated slab plasma
Hello, everyone.
I use wien2k with LSDA+U+SO method to calculate the AFM. And set the direction
of magnetization in (1,0,0).
However, I found that spin moment and orbital moment not only had x component
but also had y component.
At sometime, the y component was larger than x direction. My
6 matches
Mail list logo
