Re: [Wien] Wannier

2024-02-15 Thread Mikhail Nestoklon via Wien
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

[Wien] lapwso segfault

2023-11-20 Thread Mikhail Nestoklon via Wien
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

Re: [Wien] init_lapw -nodstart and mBJ

2023-10-25 Thread Mikhail Nestoklon via Wien
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

[Wien] init_lapw -nodstart and mBJ

2023-10-25 Thread Mikhail Nestoklon via Wien
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

[Wien] HF with HDLO?

2022-11-16 Thread Mikhail Nestoklon via Wien
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

Re: [Wien] problems with parallel version of run_bandplothf_lapw

2022-06-08 Thread Mikhail Nestoklon via Wien
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

[Wien] problems with parallel version of run_bandplothf_lapw

2022-06-07 Thread Mikhail Nestoklon via Wien
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    ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at

Re: [Wien] new script optimize_abc_lapw

2021-10-15 Thread Mikhail Nestoklon
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

[Wien] new script optimize_abc_lapw

2021-10-15 Thread Mikhail Nestoklon
in advance.   Sincerely yours, Mikhail Nestoklon    ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] external magnetic field using orb with spin-orbit interaction

2020-09-29 Thread Mikhail Nestoklon
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

[Wien] external magnetic field using orb with spin-orbit interaction

2020-09-29 Thread Mikhail Nestoklon
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      ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.

[Wien] lapw7 with spin-orbit

2020-07-05 Thread Mikhail Nestoklon
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          ___ Wi

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

2019-12-10 Thread Mikhail Nestoklon
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. > >

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

2019-12-09 Thread Mikhail Nestoklon
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

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

2019-12-09 Thread Mikhail Nestoklon
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

[Wien] spin-orbit (PBE and mBJ) for perovskites

2019-12-05 Thread Mikhail Nestoklon
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.th

Re: [Wien] gfortran compilation and run problems for 19.1

2019-07-09 Thread Mikhail Nestoklon
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

Re: [Wien] gfortran compilation and run problems for 19.1

2019-06-26 Thread Mikhail Nestoklon
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

Re: [Wien] gfortran compilation and run problems for 19.1

2019-06-25 Thread Mikhail Nestoklon
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 >>

[Wien] gfortran compilation and run problems for 19.1

2019-06-24 Thread Mikhail Nestoklon
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

[Wien] inversion and spin-orbit

2019-03-13 Thread Mikhail Nestoklon
inversion center? Thank you in advance. Sincerely, Mikhail Nestoklon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Problems with hf and so

2019-01-09 Thread Mikhail Nestoklon
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

Re: [Wien] Problems with hf and so

2019-01-08 Thread Mikhail Nestoklon
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

[Wien] Problems with hf and so

2019-01-06 Thread Mikhail Nestoklon
in advance. Sincerely, Mikhail Nestoklon GaAs.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien

Re: [Wien] Reg: Parity determination using x irrep

2017-10-10 Thread Mikhail Nestoklon
arvathy P. C >Research scholar >IIT Hyderabad >___ >Wien mailing list >Wien@zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >SEARCH the MAILING-LIST at: >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html --