[Wien] f orbital under an external magnetic field
Dear all, I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground state S=3/2, L=6, J=15/2) doping under an external magnetic field. I got the corresponding occupation of Er^3+ with 7 electrons in majority spin and 4 electrons in minority spin. With soc including, I got eigenvalues at Gamma point of the Er^3+ under the magnetic field from 4 Tesla to 45 Tesla. However, the picture indicates that the eigenvalues with the different magnetic fields almost keep the same as that of 4 T. Why? According to a simple estimation, the magnetic field of 45 T will introduce an energy shift about 10 meV, that would definitely be seen from the figure. Any comments will be appreciated. Thank you in advance! Best regards, Bin ___ 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] SOC and U calculation
Dear Gavin I am highly thankful for the detailed reply. It is quite helping. True Regards M. Sajjad On Wed, Aug 5, 2015 at 3:35 AM, Gavin Abo gs...@crimson.ua.edu wrote: I don't know everything about DFT+U+SO calculations, but I will try to answer your questions. See below. Dear users I am intended to perform FM+U+SOC calculation for Ca2CoSiO7. The step that I understood to perform for such calculations are: 1. run simple SCF with LDA using spin polarized calculations 2. save and run initso_lapw it asks about magnetization direction, Emax value, add RLO for NONE/ ALL/ CHOOSE elements, spin-polarized case, selection of new structure for SO, Number of kpoints. 3. Import .inorb and .indm from SRC_templates for LDA+U calculation and edit them by requirement. 4. Finally use command runsp_lapw -p -so -orb -cc 0.0001 -ec 0.0001 -NI. My queries are: a. Is it the right approach for the mentioned calculation? Yes, the approach that you mentioned above looks fine. b. In second step, can we change magnetization direction? If step 1 came before it, then you can 'set' the magnetization direction in step 2. If you just completed step 4 and are going to back to step 2, I think you need to do a save then a restore (i.e., restore_lapw) of the step 1 calculation before you should 'change' the magnetization direction using initso_lapw. how much Emax should be increased (default value is 5 Ry)? You should be able to increase it until the output parameter you are interested in has converged (i.e., do a convergence test with Emax) [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02113.html ]. Which option is correct for adding RLO? If you don't know when to add them, enter N for NONE for RLO: https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08381.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05958.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11478.html As it says in the Wien2k 14.2 usersguide on page 120 [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], RLOs are used for elements with semicore p-states: *We also provide an additional basisfunction, namely a ”relativistic-LO” (RLO) with a* *p1/2 radial wavefunction, which improves the basis and removes to a large degree the dependency* *of the results on EMAX and RMT (see Kuneˇs et al. 2001). It is particular **helpfull for heavier atoms* *with semicore p-states**, but it must not be used for EFG calculations.* Ca, Co, Si, and O should be relatively 'light' elements in the periodic table [ https://en.wikipedia.org/wiki/Chemical_element#Atomic_numbers ]. do we need to increase kpoints (before it was 200 for simple scf)? In the WIEN2k 14.2 usersguide (section 4.5.5 Spin-orbit interaction), it mentions that SO can reduce the symmetry depending on how the direction of magnetization is chosen. In the Notes about spin-orbit (pdf) file (novak_lecture_on_spinorbit.pdf) at http://www.wien2k.at/reg_user/textbooks/ (section 4.4), it mentions that the reduction in symmetry has the consequence that the irreducible wedge of the Brillouin zone must be enlarged. So generally yes, the number of k-points need to be increased for the SO calculation. How much should you increase the k-points? You should able to determine how many from a convergence test with k-points [ https://www.beilstein-journals.org/bjnano/content/supplementary/2190-4286-2-45-S1.pdf ]. c. Is there any way (like in mBJ we run init_mbj_lapw that imports inm_vresp files and makes changes) to import .inorb and .indm file by command line? No, I'm not aware of a script like init_mbj_lapw for SO calculations. You could do programming of your own script to cp and/or edit .inorb and indm files. I put such an example script called init_orb_lapw on my github page [ https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 ] (click WIEN2k-Patches and Download ZIP). You may try or modify init_orb_lapw at your own risk (it should give some automation to what you have described for step 3). d. Is the final command correct? Yes, the step 4 command looks correct. However, removing the -NI in step 4 might even help you catch a problem; for example, I think if you forget to do a save_lapw, it will indicate that the broyd files exist from a previous calculation and give you a few seconds before it automatically removes and continues with the new calculation. Whereas with -NI, it might continue with previous broyd files and possibly crash the calculation. and if someone wants to use GGA+U then simply it is required to run simple SCF by GGA and then apply U or any other method? Yes, you can simply run the SCF with GGA selected in case.in0 and then apply U. For example, you could probably even do that between steps 1 and 2: 1a. save -d LDAwithoutSO 1b. Select GGA in case.in0 1c. runsp_lapw 1d. save -d GGAwithoutSO 1e. Create
[Wien] different lattice constants
Dear Prof.Blaha * I am running wien version 13 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. The purpose of my calculations is to get quantity structure and optic. I am running this case (KTiOPO4.struct) - The purpose of my calculations is to get quantity structure nd optic. - I am running this case (KTiOPO4.struct) using this input · Certainly give things like XC potential = GGA13,PBEsol,YSPBE0 YSPBE0(with opt alpha) … rkmax = 6.5, size of · k-mesh = 2*4*2) · But obtain different laatice constants with experimental of them Please help me *Best regards* -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of Technology, Isfahan, Iran ___ 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 lattice constants
Yes, you will get different lattice constants with different functionals, and they will be (slightly) different from experiment. That is normal. On Wed, Aug 5, 2015 at 9:39 AM, Marzieh Gh mghoohestan...@gmail.com wrote: Dear Prof.Blaha * I am running wien version 13 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. The purpose of my calculations is to get quantity structure and optic. I am running this case (KTiOPO4.struct) - The purpose of my calculations is to get quantity structure nd optic. - I am running this case (KTiOPO4.struct) using this input · Certainly give things like XC potential = GGA13,PBEsol,YSPBE0 YSPBE0(with opt alpha) … rkmax = 6.5, size of · k-mesh = 2*4*2) · But obtain different laatice constants with experimental of them Please help me *Best regards* -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of Technology, Isfahan, Iran -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] structure-optimization
dear users I am trying to optimize structural properties of an alloy which is doped. This compound has 4 free parameters ( one lattice parameter + three internal free parameter). Now how can i find best optimize state for these parameter. Is there any method to simultaneously optimized energy in terms of these free parameters. thank you in advance ___ 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] structure-optimization
Read section 5.3 Structure optimization starting on page 69 in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. If none of the options does what you want, then you have do each structure change manually or write your own script(s) to automate your structure optimization process. On 8/5/2015 1:02 PM, Seyyed Amir Abbas Emami wrote: dear users I am trying to optimize structural properties of an alloy which is doped. This compound has 4 free parameters ( one lattice parameter + three internal free parameter). Now how can i find best optimize state for these parameter. Is there any method to simultaneously optimized energy in terms of these free parameters. thank you in advance ___ 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
