FYI: x lapw2 -so -up expects to use kpoints in case.klist. And x lapw2 -so
-up -band expects to use k points in case.klist_band. You can always find
out the input klist by inspecting lapw2.def or uplapw2.def
On Monday, June 15, 2020, Artem Tarasov wrote:
> Dear Prof Peter Blaha,
>
> I’m pretty s
Dear Prof Peter Blaha,
I’m pretty sure that running “x lapw2 -so -up” doesn’t lead to an
error. I get no error messages and case.weightup is being overwritten
in each time. I clear see that eigenvalues of energy are different
from the case of “x lapw2 -so -up -band”. They are the same as the
Those undefined references, such as _intel_fast_memcpy, are defined in
an Intel compiler library [1].?0?2 When using Intel compilers
(ifort/icc/mpiifort), typically mkl is used instead of OpenBLAS as well
as the Intel MPI Library [2].?0?2 Since you have used the gnu compilers
(gfortran/gcc) to
Thank you for your details.
Now, there is another problem. In order to generate the lapw0_mpi command, when
I run ??make para?? in the SRC_lapw0, a part of the errors is shown as the
following and the whole information is attached:
mpif90 -o ./lapw0_mpi cputim.o modules.o W2kinit.o fft_modu
Dear experts
Thanks a lot for your recommendations, I will apply them. I will keep you
posted on this.
Best Regards
-Original Message-
From: Wien On Behalf Of Peter Blaha
Sent: Monday, June 15, 2020 5:21 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure relaxation
In addition to the comments by the others, you might also check for the
monoclinic if using beta as not equal 90 (where you have beta=90.881
below) for optimization is okay or not by referring the following link:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html
On 6
As was mentioned before:
For cubic, all your atoms are on high symmetry positions with (by
symmetry) fixed positions. (It is like a NaCl structure). The code tells
you: Forces are not present and there is nothing to optimize.
So all you can do with this symmetry is a volume optimization, or y
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