Re: [Wien] run_lapw -hf (complex case)
yes On Monday 2016-11-07 18:08, Luis Ogando wrote: Date: Mon, 7 Nov 2016 18:08:33 From: Luis Ogando Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] run_lapw -hf (complex case) Dear Prof. Tran, Thank you for your attention ! So, the sequence is the same for the complex and real cases with non-spin-polarized systems. Am I right ? All the best, Luis 2016-11-07 14:50 GMT-02:00 : It is not necessary to include -c since the x script detects automatically if the calculation is complex. On Monday 2016-11-07 17:28, Luis Ogando wrote: Date: Mon, 7 Nov 2016 17:28:50 From: Luis Ogando Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] run_lapw -hf (complex case) Dear Wien2k community, On page 51 of the User Guide (Wien2k 14.2) one can read the following sequence of commands corresponding to " run_lapw -hf " for the non-spin-polarized and real case: x lapw0 -grr (semilocal exchange) x lapw0 (semilocal exchange-correlation) x lapw1 (semilocal orbitals) x lapw2 (semilocal bands) mv case.vectorhf case.vectorhf_old x hf (hybrid orbitals) cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen x lapw2 -hf (hybrid electron density and bands) cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen x lcore x mixer I would like to know the correspondent sequence for the non-spin-polarized but complex case. It would be the same sequence but including " -c " when appropriate ? Thank you, Luis ___ 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 ___ 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] run_lapw -hf (complex case)
Dear Prof. Tran, Thank you for your attention ! So, the sequence is the same for the complex and real cases with non-spin-polarized systems. Am I right ? All the best, Luis 2016-11-07 14:50 GMT-02:00 : > It is not necessary to include -c since the x script detects > automatically if the calculation is complex. > > > On Monday 2016-11-07 17:28, Luis Ogando wrote: > > Date: Mon, 7 Nov 2016 17:28:50 >> From: Luis Ogando >> Reply-To: A Mailing list for WIEN2k users > at> >> To: A Mailing list for WIEN2k users >> Subject: [Wien] run_lapw -hf (complex case) >> >> >> Dear Wien2k community, >> >>On page 51 of the User Guide (Wien2k 14.2) one can read the following >> sequence of commands corresponding to " run_lapw -hf " for the >> non-spin-polarized and real case: >> >> x lapw0 -grr (semilocal exchange) >> x lapw0 (semilocal exchange-correlation) >> x lapw1 (semilocal orbitals) >> x lapw2 (semilocal bands) >> mv case.vectorhf case.vectorhf_old >> x hf (hybrid orbitals) >> cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen >> x lapw2 -hf (hybrid electron density and bands) >> cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen >> x lcore >> x mixer >> >>I would like to know the correspondent sequence for the >> non-spin-polarized but complex case. It would be the same sequence but >> including " -c >> " when appropriate ? >>Thank you, >> Luis >> >> >> >> > ___ > 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 > > ___ 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] run_lapw -hf (complex case)
It is not necessary to include -c since the x script detects automatically if the calculation is complex. On Monday 2016-11-07 17:28, Luis Ogando wrote: Date: Mon, 7 Nov 2016 17:28:50 From: Luis Ogando Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] run_lapw -hf (complex case) Dear Wien2k community, On page 51 of the User Guide (Wien2k 14.2) one can read the following sequence of commands corresponding to " run_lapw -hf " for the non-spin-polarized and real case: x lapw0 -grr (semilocal exchange) x lapw0 (semilocal exchange-correlation) x lapw1 (semilocal orbitals) x lapw2 (semilocal bands) mv case.vectorhf case.vectorhf_old x hf (hybrid orbitals) cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen x lapw2 -hf (hybrid electron density and bands) cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen x lcore x mixer I would like to know the correspondent sequence for the non-spin-polarized but complex case. It would be the same sequence but including " -c " when appropriate ? Thank you, Luis ___ 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
[Wien] run_lapw -hf (complex case)
Dear Wien2k community, On page 51 of the User Guide (Wien2k 14.2) one can read the following sequence of commands corresponding to " run_lapw -hf " for the non-spin-polarized and real case: x lapw0 -grr (semilocal exchange) x lapw0 (semilocal exchange-correlation) x lapw1 (semilocal orbitals) x lapw2 (semilocal bands) mv case.vectorhf case.vectorhf_old x hf (hybrid orbitals) cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen x lapw2 -hf (hybrid electron density and bands) cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen x lcore x mixer I would like to know the correspondent sequence for the non-spin-polarized but complex case. It would be the same sequence but including " -c " when appropriate ? Thank you, Luis ___ 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] Difference between case.inst files for non spin-polarized and spin-polarized cases
Thank you Prof Blaha for the fruitful information and sorry for the misunderstanding Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] problem while plotting Electron density of othorhombic structure
Hi.u can use Xcrysden to select any plane for plotting its electron density. regards ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Lundi 7 novembre 2016 12h34, GM RAI a écrit : Dear Wien2k user, I am facing trouble to plot electron density of orthorhombic structure. I can easily plot electron density for cubic structure having following planes, 0 0 0 10 1 0 11 0 1 13 2 3 Any one suggest me the planes for orthorhombic structure, Regards -- Dr. G. Murtaza ___ 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 ___ 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
[Wien] problem while plotting Electron density of othorhombic structure
Dear Wien2k user, I am facing trouble to plot electron density of orthorhombic structure. I can easily plot electron density for cubic structure having following planes, 0 0 0 1 0 1 0 1 1 0 1 1 3 2 3 Any one suggest me the planes for orthorhombic structure, Regards -- Dr. G. Murtaza ___ 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] Difference between case.inst files for non spin-polarized and spin-polarized cases
On 11/06/2016 06:54 PM, Abderrahmane Reggad wrote: I think there is a misunderstanding 1/ The problem lies in the expert mode of the graphical interface w2web. I think I have always to use the instgen -ask script before doing the initialization within the expert mode even for a non spin-polarized calculation. Where is the problem ? Use it. 2/ I didn't understand this statement " For a non-spinpolarized calculation it does not matter and you can start with either spin-polarized or non-spinpolarized atoms." Do you mean that I can one of these two configurations for the non spin-polarized calculation: Yes it must give the same result. This is the "secret" why we do a "self-consistent-field" calculation. * Non spin-polarized configuration: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N * Spin up configuration: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N -- Thanks for your understanding Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] [SUSPICIOUS MESSAGE] Re: Query about SOC in WIEN2k
Dear R. Chouhan, there is one point missing in your discussion with Peter and Xavier: the GGA+U method can lead to different selfconsistent solutions depending on the starting population matrix for the Nd f-states. One recent example showing that automatically created population matrix can lead to false results are the Ir double perovskites (PRB 93, 035129, 2016). The problem of choosing 'the best' starting matrix was discussed e.g. by Torumba et al. (PRB 74, 014409, 2006). Regards Pavel Novak > Dear Peter and Xavier, > Thank you for the reply and detail suggestion for spin orbit coupling > method for two different methodology (Energy and force). > > Can you please clarify my doubt in following points: > >>>Increase the k-mesh (for the final low-symmetry struct file) to a very > good one AND TEST the convergence. of your results. > I can generate the P1 structure for the system, but how to get the > low-symmetry structure which is valid for all direction (001, 100, 010, > etc). > Is there any specific way of doing? > >>> Since the E differences are very small, set the DEs in case.in1 to a > smaller value like: > 0 -4.09 .0001 STOP 1 >^^^ DE > Here do I need to set small increment for all the atomic orbitals which > has > DE .ne. 0, or for only the specific orbitals which has STOP conditions? > >>> During the process of initso_lapw > > Here I have confusion in generating the case.inso file. I need more > clarification whether I should copy from SRC_templetes and modify > accordingly or we should generate case.inso with > interactive command initso_lapw? Can you explain case.inso file > generation, > Like: when to select RLO for atoms? Do I need to keep kpoints same for all > directions (001, 010 etc)? Should > I generate case.inso file same way for the "force method" also, because as > far as I understood the force theorem is base on non-scf calculation, so > when we choose the new symmetry the > Eigenvalues for different directions changes a lot resulting bad > anisotropy. > > P.S: Xavier I am trying to reproduce the result of the mentioned paper. > > Thank you, > R. Chouhan > > > On Sat, Nov 5, 2016 at 4:13 PM, Xavier Rocquefelte > rennes1.fr> wrote: > >> Dear R. Chouhan >> >> Just to complete the very nice answer of Peter. I have used the force >> theorem as explained by Peter using GGA+U to estimate MCA and in the >> cases >> I have considered it works amazingly nicely. >> >> As Peter said, I was using P1 symmetry and checking carefully the >> convergency before including the spin-orbit effect along specific >> directions. >> >> Here is an example of what we obtained for CuO (Fig. 3). Similar results >> are obtained using on-site hybrid of GGA+U. >> >> http://secure-web.cisco.com/1WXAL5V2rlgXa4P_q5RUBRulYboMKNjLcG6UU78I-ktdD33cd-v2jNuh4drDkfAR7ZnUQDmIm7Q3WfB0YPg6fhTwHAdsGW8pUkdTLMhxuCMNB0UnZMizV7HEwD3pGEGhIZ05hsy2ZcO7Mn6FqucmFNgTB6vyl-u3VW2N6uv8pCEFMtLw7tUztYtCHBCccT4tyXzBBZXzFws7FxHfGbzPMukf1Ccuu6abDSE88XL-yManvzSO9ufKVC5JSkTdTuchh/http%3A%2F%2Fwww.nature.com%2Farticles%2Fncomms3511 >> >> Best Regards >> >> Xavier >> >> >> >> Le 05/11/2016 à 17:43, Peter Blaha a écrit : >> >>> There are a lot of problems in your calculations: >>> >>> Usually the energy difference between 2 such calculations is extremely >>> small and one must be very careful to get meaningful numbers. >>> >>> When you do initso for a spinpolarized system, the symmetry can be >>> reduced. In such cases you MUST take the newly generated struct file. >>> >>> > Do you want to use the new structure for SO calculations ? (y/N) N >>> >>> This is the wrong answer ! >>> >>> In fact, one should even do the calculations for the different >>> magnetization directions with the same symmetry (eventually in P1). >>> Thus >>> checkout what symmetries you get for the different directions and >>> choose >>> the one which is compatible with all cases. >>> Check your case.inorb/dmc files in case that the number of atoms has >>> been >>> changed. >>> >>> Important: >>> Increase Emax in case.in1 to a VERY large number (10 Ry), and test your >>> results with respect to this EMAX. >>> Increase the k-mesh (for the final low-symmetry struct file) to a very >>> good one AND TEST the convergence. of your results. >>> >>> With such a struct file you run again (in the same directory) the >>> non-so >>> calculation to selfconsistency with a good k-mesh and good convergence: >>> runsp -orb -ec 0.01 -cc 0.01 >>> >>> Since the E differences are very small, set the DEs in case.in1 to a >>> smaller value like: >>> 0 -4.09 .0001 STOP 1 >>>^^^ DE >>> >>> Once the non-so calculation is converged: >>> >>> save_lapw non_so >>> >>> Now the force theorem: >>> select 001 direction in case.inso >>> x lapw1 -up/dn >>> x lapwso -up -orb >>> x lapw2 -so -up/dn >>> cp case.scf2up/dn 001_kmesh_emax.scf2up/dn >>> >>> select other direction(s) and repeat the above steps. >>> Compare the band energies listed in the
Re: [Wien] Query about SOC in WIEN2k
Increase the k-mesh (for the final low-symmetry struct file) to a very good one AND TEST the convergence. of your results. I can generate the P1 structure for the system, but how to get the low-symmetry structure which is valid for all direction (001, 100, 010, etc). Is there any specific way of doing? There is no unique way, but how to do this explicitly depends on your specific case. The general strategy is always to run init_so (with spin-pol. and accept/examine the struct files until symmetso does not further reduce the symmetry. In some cases you can simply make all equivalent atoms non-equivalent (and "label" them as Fe1,...), in some other cases you have to make a,b,c inequivalent during these initializations (but change them back to the original values for the scf cycles), You will need to read AND UNDERSTAND the output file of symmetso. Since the E differences are very small, set the DEs in case.in1 to a smaller value like: 0 -4.09 .0001 STOP 1 ^^^ DE Here do I need to set small increment for all the atomic orbitals which has DE .ne. 0, or for only the specific orbitals which has STOP conditions? For all, which have DE ne 0 During the process of initso_lapw Here I have confusion in generating the case.inso file. I need more clarification whether I should copy from SRC_templetes and modify accordingly or we should generate case.inso with interactive command initso_lapw? For the setup and determination of the common symmetry, for sure you should use initso_lapw. Once you have setup everything correctly and have run the scalarrelativistic calculations for the low symmetry case and the first SO-direction, you can later on simply edit case.inso and change the direction. Can you explain case.inso file generation, Like: when to select RLO for atoms? When you need them. It depends mostly if you have semicore p-states of a heavy atom. But anyway, test it with/without RLOs. Do I need to keep kpoints same for all directions (001, 010 etc)? What do you guess ??? As I explained, you should use the same struct file, so what about k-mesh ??? Should I generate case.inso file same way for the "force method" also, because as far as I understood the force theorem is base on non-scf calculation, so when we choose the new symmetry the Eigenvalues for different directions changes a lot resulting bad anisotropy. As I said before, once you have the proper struct file and initialization, there is no difference between force-method and E-tot. Follow my previous explanation (use the save/restore commands). -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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