[Wien] Different GGA+U results for different wien2k versions
Greetings Wien2k users, I have some results of a compound from Wien2k_16.1 a long time ago with GGA+U When I tried the same calculations on the sam compound with VERSION_17.1 I found different results. for example : I had a Band GAP of 1.4 eV with GGA+U U=7eV in Version_16.1 while i have 3.8 eV with GGA+U U=7eV in Version_17.1, I noticed that this value is close to VASP results on the same structure same U value and slightly different parameters This remark is valid for another compound where the Version_17.1 gives band gap closer to VASP results for the same value of U Another issue is that when I try to calculate the Density Of States, some low energy bands (below 8 eV) do not show, (maybe they are not calculated) while Version_16.1 they were shown Could someone explain ? Sincerely, C.Ferdi -- - *AHMANI FERDI Chouaïb* Laboratoire Matériaux Nanomatériaux Nanomagnétisme et Enseignement des Sciences École Normale Supérieure Université Mohammed V, Rabat. Tel : +212 6 94 59 57 60 ___ 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] Different GGA+U results for different wien2k versions
In your calculations what is the lower limit in case.in1 (at the bottom)? Does case.output1* show lines with N > 0 N EIGENVALUES BELOW THE ENERGY -8.0 If so, the calculations were or are wrong (ghostbands). On Sun, Jul 29, 2018 at 9:21 AM, Chouaib AHMANI FERDI < ahmaniferdichou...@gmail.com> wrote: > Greetings Wien2k users, > > I have some results of a compound from Wien2k_16.1 a long time ago with > GGA+U > When I tried the same calculations on the sam compound with VERSION_17.1 > I found different results. > for example : I had a Band GAP of 1.4 eV with GGA+U U=7eV in Version_16.1 > while i have 3.8 eV with GGA+U U=7eV in Version_17.1, I noticed that this > value is close to VASP results on the same structure same U value and > slightly different parameters > This remark is valid for another compound where the Version_17.1 gives > band gap closer to VASP results for the same value of U > > Another issue is that when I try to calculate the Density Of States, some > low energy bands (below 8 eV) do not show, (maybe they are not calculated) > while Version_16.1 they were shown > > Could someone explain ? > > Sincerely, > > > C.Ferdi > > > -- > - > *AHMANI FERDI Chouaïb* > Laboratoire Matériaux Nanomatériaux > Nanomagnétisme et Enseignement des Sciences > École Normale Supérieure > Université Mohammed V, Rabat. > Tel : +212 6 94 59 57 60 > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A ___ 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] Different GGA+U results for different wien2k versions
Hi, Did you start the calculation with VERSION_17.1 using the files form the old calculation? F. Tran On Sunday 2018-07-29 16:21, Chouaib AHMANI FERDI wrote: Date: Sun, 29 Jul 2018 16:21:12 From: Chouaib AHMANI FERDI Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] Different GGA+U results for different wien2k versions Greetings Wien2k users, I have some results of a compound from Wien2k_16.1 a long time ago with GGA+U When I tried the same calculations on the sam compound with VERSION_17.1 I found different results. for example : I had a Band GAP of 1.4 eV with GGA+U U=7eV in Version_16.1 while i have 3.8 eV with GGA+U U=7eV in Version_17.1, I noticed that this value is close to VASP results on the same structure same U value and slightly different parameters This remark is valid for another compound where the Version_17.1 gives band gap closer to VASP results for the same value of U Another issue is that when I try to calculate the Density Of States, some low energy bands (below 8 eV) do not show, (maybe they are not calculated) while Version_16.1 they were shown Could someone explain ? Sincerely, C.Ferdi -- - AHMANI FERDI Chouaïb Laboratoire Matériaux Nanomatériaux Nanomagnétisme et Enseignement des Sciences École Normale Supérieure Université Mohammed V, Rabat. Tel : +212 6 94 59 57 60 [signature.gif?u=139409&e=29384200&v=75b891d71c0edac28160e11bdd316323c4ca280fbfd541add118cf56dd8778ff] ___ 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] Optic program error for XMCD calculation of Fe3O4
Dear Prof. Blaha and Gavin Abo Thank you for all your help. The XMCD option is now working without problems for Fe_bcc and Fe3O4. However, it seems to me that there is a small error in the procedure of the user's guide to obtain the XMCD spectrum. In order to get the correct XMCD spectrum, it is necessary to execute x lapw2 -fermi -so -up / -dn instead of x lapw2 -fermi -up / -dn I did this for Fe-bcc and Fe3O4, and the XMCD spectra are consistent with those reported. Best regards! José María Castillo Robles. El vie., 6 de jul. de 2018 a la(s) 03:50, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: > > I could finally make the XMCD option working again. Several small errors > were fixed in a preliminary way, because of a partial (incomplete) HELO > implementation. HELOs are still not supported for XMCD. Cells with more > than one atom should work now (I guess they never worked ??). > > However, I have not verified the results against previous versions (for > bcc Fe), nor made other cross checks (eg. run bcc Fe in simple cubic > structure with 2 atoms, ...). So please check. > > The modifications are too big to send them here. > > However, I'm ready now with WIEN2k_18, where these fixes will be > included. The new release should come today/tomorrow, unless I find some > more problems. > > Peter Blaha > > On 06/27/2018 02:40 PM, Jose Maria Castillo wrote: > > Yes, I tried with bcc-Fe and I didn't have any problem. > > > > Best regards, > > > > José María Castillo Robles > > El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha > > (pbl...@theochem.tuwien.ac.at) escribió: > >> > >> Did you try bccFe ?? This runs for me (and I would like to get a hint if > >> the problem comes from more atoms/cell or if your optics is not updated > >> properly) > >> > >> On 06/27/2018 08:07 AM, Jose Maria Castillo wrote: > >>> Dear Prof. Blaha, > >>> > >>> Thank you for your answer. Yes, I used the patch that is in the > >>> following post: > >>> > >>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html > >>> > >>> but I got the error that I mentioned. > >>> > >>> Best regards, > >>> > >>> José María Castillo Robles > >>> > >>> El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha > >>> (pbl...@theochem.tuwien.ac.at) escribió: > > Did you search the mailinglist for recent threads about xmcd ? > > There was a patch for a severe bug mentioned just a few weeks ago. > > Regards > > Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: > > Dear Prof. Blaha and Wien2k users, > > > > I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of > > Fe3O4 at the L23 edge for Fe. First, I did a spin polarized > > calculation using: > > > > init_lapw (using default settings) > > runsp_lapw -ec 0.0001 > > > > and then a calculation including spin orbit coupling. I ran the > > following commands: > > > > initso_lapw (using default settings) > > rm *.broyd* > > runsp_lapw -so -ec 0.0001 > > > > and I don't get any errors in the calculations. In both cases, the > > Brillouin zone was sampled with 1000 k-points. > > > > After this, I ran the commands that are mentioned in the usersguide > > (section 8.17 "OPTIC calculating optical properties") : > > > > 1. cp Fe3O4.struct Fe3O4.ksym > > 2. x kgen -so -fbz > > 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 > > 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 > > 5. set IPRINT=1 in Fe3O4.inc > > 6. rm *broyd* > > 7. x lapw1 -up > > 8. x lapw1 -dn > > 9. x lapwso -up > > 10. x lapw2 -fermi -up > > 11. x lapw2 -fermi -dn > > 12. x lcore -up > > 13. x lcore -dn > > 14. x optic -so -up > > > > Before optic program, it ran without errors, but after running optic > > program it crashes with the following error: > > > > > > user@machine:~/Fe3O4$ x optic -so -up > > emin,emax,nbvalmax -5.003.00 > > > > XMCD selected for atom 2 L23 > > LSO= T > > forrtl: severe (64): input conversion error, unit 18, file > > /home/user/Fe3O4/Fe3O4.vspup > > Image PCRoutineLine > > Source > > opticc 00436D53 Unknown Unknown > > Unknown > > opticc 0045C00A Unknown Unknown > > Unknown > > opticc 00403709 atpar_ 62 > > atpar_op.f > > opticc 00429D22 cor_mat_ 345 > > sph-UPcor_tmp.f > > opticc 004112F1 MAIN__460 > > opmain.f > > opticc 00402BEE Unknown Unknown > > Unknown > > libc-2.23.so 2AE5A5E03830 __libc_start_main Unkno
