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 questi
Dear Peter and Robert,
I am trying to calculate the isotropic as well as the anisotropic shield (CSA)
at the B sites in borate minerals, I am wondering if the latest WIEN2k version
already fixed the problem in calculating CSA?
Best wishes,
Bing
___
Wien
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 fre
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 real
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 exch
Have you checked case.output or case.scf0 ?
Do they look ok ?
Is there a reasonble line:DEN in scf0 ?
If yes, it seems that lapw0_mpi (and thus mpi + fftw2/3) works.
lapw1_mpi requires besides mpi also scalapack. This is included in Intels mkl
with your ifort compiler.
The most crucu
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 wit
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:
---case.dayfi
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