Probably the note of Prof. Stefaan Cottenier (see chapter 7) @
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf will
help you for your first question.
Regards.
Lawal
On Tuesday, May 15, 2018, 10:38:14 AM GMT+8, Gavin Abo
wrote:
I'm fairly certain that
Dear Prof. Blaha and Wien2k users,
I am trying to run scf on DyInZn and other related
compounds but it shows error during run scf
*> stop error *
*LOPW error*
*LAPW0 END*
*hup: Command not found*
I am running these calculation by Wien2k 16.1 version compiled in HP laptop
Dear Prof. Blaha and Wien2k users,
I am trying to run volume optimization calculation on
Gd2Cu2In and other related compounds but it shows error during run scf
*ERROR status in Gd2Cu2In_vol_ -10.0*
*> stop error *
*NN Error*
*LAPW0 END*
*hup: Command not found*
I am runni
I think you found a bug in init_lapw. The fix seems like it should be
simple though. On line 498 in the init_lapw script in the sed command,
it looks like $fermit just needs changed to $fermits.
I made a patch file called init_lapw.patch [
https://github.com/gsabo/WIEN2k-Patches/tree/master/
I'm fairly certain that the asterisk's symbol (*) corresponds to the /s/
= -1 column for the orbital quantum number (/j/) in Table 6.6 on page
107 in the WIEN2k 17.1 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].
For example, p* is the 1/2. Without the aste
Hi;
I am interested in the electronic free energy (F=E-TS) using the finite
temperature DFT using Fermi-Dirac statistics (i.e., Mermin's extension
to 0 K DFT) -- i.e., I am not just looking for Fermi-Dirac as a
broadening/smearing technique. So,how this can be done in WIEN2k?
It looks like I
Hi dear Wien users,
I am running the latest version of wien2k, 17.1
I would appreciate any help you could give me:
I was wondering what is the criteria wien2k uses to sort the bands in
case.scf2 files and how are they coupled to the selected orbitals in lstart
step?
Do i have to sort the orbita
Hi dear Wien users,
I am running the latest version of wien2k, 17.1
I have a couple of questions about output files generated with wien2k, I
was looking for answers in the UG and other sites but i couldn't find the
answer.
The first question is about the asterisks simbols that appears after the
use the save to a folder feature
that is, save each of your calculation to an appropriate folder inside Fe, say
Fe_5x5x5 or rkm7_5x5x5 or whatever you like to have
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that y
Hi;
I am new to WIEN2k, so was wondering if one can allow WIEN2k to accept having
the directory to have different name from the case.* files? That would be quite
useful. Let's say I have a case of Fe and I want to do k-points convergence
test; so, for each k-mesh have to have a subfolder under
The SSD is probably faster than the HDD for read/writing, but it may
vary with hardware. Also, the data write time can be slower than the
read time for the SSD. [
https://www.kompulsa.com/whats-difference-ssd-hard-drive/ ]. So I would
probably run a test calculation on both and compare the wa
Hi
2. For some reason I didn't look up at 'System Requirements' for Parallel
studio xe 2018. It is only supported for Ubuntu versions 14.04, 16.04,
17.04
I will try Ubuntu 17.04. (probably its better to avoid installation at late
night :))
Another option is probably use gfortran, which is far as I
I suggest that you do some simple "Hello World" test ifort/icc compilations
to check it ifort did really install or not. I know the latest version
would not install on my cluster (or work) because the OS was too old.
_
Professor Laurence Marks
"Research is to see what everybody else has seen,
Dear wien2k users,
This is a reminder about our wien2k workshop 2018 in Boston. The
registration fee will be increased after May 15th, so if you plan to
participate, I suggest you register immediately.
25th WIEN2k-workshop
Boston College, Boston, US, 12-16.June 2
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