I take last set from
>grep EIGEN case.scf
for two orientations
The values in case.scf2up and case.scf2dn are the same
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
Dear colleagues,
I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with U-J=0.08
Ry Co d-states, wien2k_19.
To obtain the MAE, K, value the fully self-consistent calculations were
executed for in plane and along z-axis magnetic moment orientation. the
self-consistency is
Hello,
Thank you for your response.
I think that my previous email was not very clear.
I followed the commands from the code installation.
First, I got a clean license for me only, I copied the code folder and put
it on my account and the technicians of the supercomputer asked me to ask
you the
I'm sorry for possible confusion, by the same I meant the same as in case.scf
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
For Eigen you do just ONE iteration ?
But how did you start the calculations ?
I need your commands, exactly as you typed them (not only the last one,
but all the essential history ...)
Am 29.11.2023 um 21:07 schrieb Samolyuk, German D. via Wien:
I take last set from
>grep EIGEN case.scf
On a supercomputer usually all the required software is installed.
However, in most cases it is not available as default, but with some
commands you can get it.
Many systems use "modules", which one can load (best in .bashrc).
But we cannot know of your supercomputer deployes software via
Please list all the steps you do for the EBND calculation for the GGA+U
case.
I'd expect you do something wrong in this case.
Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:
Dear colleagues,
I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with
U-J=0.08 Ry Co
Please ask your technician (sys_admin) where ifort is on the supercomputer.
They may also have fftw3 already present. These are not things we can
really answer because we cannot see what is on your system.
On Wed, Nov 29, 2023 at 1:06 PM Safae Benyoussef
wrote:
> Hello,
> Thank you for your
Dear Wien2k users,
I have started volume optimization of Sulfur
with orthorhombic & rombohedral phase. However, even after 30% increase of
the initial volume I didn't get the minima. I have attached the struct file
for both the phases. Is it that the cif file is wrong
Hello,
Without more technical details on the calculations you have performed, it is
difficult to answer your question. However, beware that, the S6 “molecules” in
the crystal are maintained together by van der Waals interactions that are not
accounted for in DFT. You have to add, e.g.,
I did self consistent calculations for each magnetization orientations
1. in directory with name 100 run init_so_lapw
2. choose [1 0 0] magnetization orientation
3. copy directory to the new one with name 001
4. in directory 001 rename names 100 to 001
5. in directory 001 change
Dear Sir,
Thank you so much. I will try Grimme’s D2/D3 vdW corrections.
with regards,
On Thu, 30 Nov 2023 at 02:42, pboulet wrote:
> Hello,
>
> Without more technical details on the calculations you have performed, it
> is difficult to answer your question. However, beware that,
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