Dear Lukasz,
Wannier basis is pretty similar to TB basis, but they are not fully equivalent.
In Wannier basis Hamiltonian contributions from quite distant neighbors are
important, they are not automatically localized on atoms, have proper symmetry,
etc.
I recommend to check the following
Dear wien2k community,
I am trying to check the convergence of problem with respect to Emax and the
problem fails starting Emax~=8.5 (strained InP, 2 atoms in elementary cell)
with segfault for lapwso.
WIEN2k version is 23.2. Intel OneAPI 21 (ifort (IFORT) 2021.11.0 20231010).
The problem
te a more accurate input (but
> continue the scf with the
> previously converged density).
Sincerely yours,
Mikhail Nestoklon
> Среда, 25 октября 2023, 18:23 +02:00 от Peter Blaha
> :
>
> This is the expected behaviour.
> Why would you run init_lapw ... -nods
Dear wien2k community,
I encountered strange and unexpected problem.
If I try to use init_lapw -nodstart with mBJ calculations, the results are
quite strange.
On bilk Si, init_lapw -prec 1n and converge mBJ in Koller paramerization, the
gap is 1.151 eV.
Next, init_lapw -prec 2n -nokshift
Dear wien2k community,
When I am trying to run calculations with hybrid exchange-correlation
potential, the hf program produces an error without much details on what went
wrong (error in calc_h_1: info not equal to 0). I see that there is some
problem with the atom where I added HDLO (NaN in
ien
>:
>
>07.06.2022 19:11, Mikhail Nestoklon via Wien wrote:
>> After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations
>> and run ‘run_bandplothf_lapw -p -redklist -so’.
>> I expect the energies to be in case.energyhfso file, but this file is
>&g
with the main case.klist_band file.
Is there something wrong with run_bandplothf_lapw or I am misusing it?
Thank you in advance.
Sincerely yours,
Mikhail Nestoklon
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In addition you create a .machines with all 64 cores for the "starting
>job" (at least if it is still efficient for your example. Remember: a
>very small cell will run MUCH LONGER in mpi with 64 cores (or even
>crash) then on fewer cores.
>
>The "task" parallelizatio
in advance.
Sincerely yours,
Mikhail Nestoklon
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ut.
Thank you for clarifying this.
I will try to do the full cycle without runsp_c_lapw at all, maybe there is a
difference.
Sincerely yours,
Mikhail Nestoklon
>Вторник, 29 сентября 2020, 13:05 +03:00 от Peter Blaha
>:
>
>You miss the physics of spin-orbit inter
ies
with spin-orbit interaction?
Thank you in advance.
[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13399.html
Sincerely yours,
Mikhail Nestoklon
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rgot to remove
RLOs, the result was totally incorrect.
Of course, I will read the source code, but I don’t believe nobody tried to use
lapw7 with SO before.
Thank you in advance.
Sincerely yours,
Mikhail Nestoklon
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definitely need
RLO? Or just «6p elements beginning with Hg and actinides» as mentioned in
Singh and Nordstrom book?
Sincerely yours,
Mikhail Nestoklon
>Вторник, 10 декабря 2019, 10:46 +03:00 от Peter Blaha
>:
>
>Don't go above EMAX=10 for SO calculations with RLOs.
>
>
yours,
Mikhail Nestoklon
>Понедельник, 9 декабря 2019, 19:02 +03:00 от Peter Blaha
>:
>
>Hi,
>
>Fist of all: The RLOs (p-1/2)-LOs were originally designed to improve
>the SO splitting of semicore states. There it makes a big difference and
>is essential to converge E
that I need to add
RLO in this situation? Should I just try to add RLO on heavy atoms and if the
result changes prefer the values given by +RLO calculations? Or I had to
suspect that I need to add RLO when realized that the result does not converge
until de>15?
Sincerely yours,
Mikhail Nestok
hank you in advance.
Sincerely yours,
Mikhail Nestoklon
[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17828.html
CsPbI3.struct
Description: Binary data
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iteration with an error
"STOP error with energyhf_rbz files".
What can be the source of this error?
Note that on one machine hybrid potentials work without problems.
Sincerely yours,
Mikhail Nestoklon
>Среда, 26 июня 2019, 11:16 +03:00 от Peter Blaha
>:
>
>I can con
s computer scientists occupied introducing needless and annoying
>distinctions.
>
>peace, Sam
>
>
>--
>Samuel B. Trickey
>QTP, Depts. of Physics and Chemistry
>2324 Physics Building
>Box 118435
>Univ. of Florida
>Gainesville, FL 32611-8435
>Vox: 352-392-6978 (direct)
>Vo
EN2k_19 / release 12.6.19
>
>A patched WIEN2k_19 /release 25.6.19. will be on the web shortly.
>
>Best regards
>
>On 6/24/19 11:45 PM, Mikhail Nestoklon wrote:
>> Dear wien2k community,
>> I am trying to run the new version of the code on a fresh install of
>>
Dear wien2k community,
I am trying to run the new version of the code on a fresh install of Ubuntu
18.04.2 LTS.
It is serial (with OMP) compilation with no libxc, fftw, scalapack, elpa.
Since WIEN2k_16 it was more or less Ok to compile the code with gfortran,
but with new version there are
inversion center?
Thank you in advance.
Sincerely,
Mikhail Nestoklon
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Thank you.
With these changes everything works as expected, including the combination of
"-newklist" and "-redklist".
Sincerely yours,
Mikhail Nestoklon.
>Среда, 9 января 2019, 2:13 +03:00 от t...@theochem.tuwien.ac.at:
>
>Yes, one more bug. In ca
00C5C0A0 Unknown Unknown Unknown
hfc 00562B85 calc_cnk_ 156
calc_cnk_tmp_.F
hfc 00BA72F7 read_cnk_ 258
read_cnk_tmp_.F
hfc 00B595C6 MAIN__ 26 hf.f
"
Sinc
in advance.
Sincerely,
Mikhail Nestoklon
GaAs.struct
Description: Binary data
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arvathy P. C
>Research scholar
>IIT Hyderabad
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