Dear Professor Laurence Marks, Thanks for your suggestion. Will it be better to compute the offset with electrostatic potentials method for compounds containing small atoms like N, O etc. (special case H) since only 1S core energies are available in these cases? I through "preferred method" in JAP 95 (2004) 3851 was based on this fact. Also noticed that the core energies comparison method is usually applied when there are p/d core states available in all the atoms (e.g. PRB 72 (2005) 035211, Chem. Mater. 24 (2012) 2111).
Best Regards, Alay On Thu, Apr 11, 2019 at 4:19 PM Laurence Marks <l-ma...@northwestern.edu> wrote: > I think this conversation has gone in an incorrect direction. What you are > trying to do is align the relative energies/potential as there is an offset > due to subtraction of the mean inner potential (to avoid singularities) > that is different for charged and non-charged cells. > > With a pseudo-potential calculation, the electrostatic potential is > readily available so people use it to align. > > With an all-electron code the electrostatic potential can be generated, > but there are far easier methods to align! All you need to do is compare > the core energies of atoms well away from the defect. This gives you the > relevant energy axis shift. > > Then you have to make whatever correction you trust....which is not a > trivial issue. > > On Thu, Apr 11, 2019 at 11:34 AM Marcelo Barbosa < > marcelo.b.barb...@gmail.com> wrote: > >> Thank you very much for your help! >> >> Best regards, >> Marcelo >> >> On 11 Apr 2019, at 16:16, SM Alay-e-Abbas <alayab...@gmail.com> wrote: >> >> --> Since I need to calculate the electrostatic potential, is following >> method the correct approach? Is it also correct for spin polarized >> calculations? >> *For electrostatic potentials you should be using case.vcoul. I don't >> think that the magnetic order matters here since there is only one output >> for electrostatic potential (*.vcoul). * >> >> --> Create the case.in5 file with the correct plane and number of points >> to be calculated >> *and s**et ny = 1!* >> >> --> Use “x lapw5 -d” to create the file lapw5.def and then change the >> unit 9 from “case.clmval” to “case.vtotal” >> *for electrostatic potentials, it should be case.vcoul*. >> >> --> Run lapw5 and get the values in case.rho >> *The results you should be looking for are in case.rho_onedim* >> >> On Thu, Apr 11, 2019 at 12:09 PM Marcelo Barbosa < >> marcelo.b.barb...@gmail.com> wrote: >> >>> Dear Alay, >>> >>> Thank you very much for your help! >>> >>> I am able to use your method to select the appropriate plane and the >>> number of points in that plane to be calculated using lapw5. >>> I just not entirely sure that I correctly understood the rest of the >>> procedure by reading the user’s guide. >>> >>> Since I need to calculate the electrostatic potential, is following >>> method the correct approach? Is it also correct for spin polarized >>> calculations? >>> >>> - Create the case.in5 file with the correct plane and number of points >>> to be calculated >>> - Set “iuntits” to ATU in case.in5 to get the values in Ry >>> - Set “cnorm” to VAL in case.in5 >>> - Use “x lapw5 -d” to create the file lapw5.def and then change the unit >>> 9 from “case.clmval” to “case.vtotal” >>> - Run lapw5 and get the values in case.rho >>> >>> Best regards, >>> Marcelo >>> >>> >>> On 4 Apr 2019, at 21:30, SM Alay-e-Abbas <alayab...@gmail.com> wrote: >>> >>> Hello Marcelo, >>> >>> You may do this by selecting an appropriate atom centered plane (with >>> reasonable width) and then setting npy = 1 in case.in5 before running >>> lapw5. See section 8.13.3 of the userguide for more details. >>> >>> Best Regards, >>> >>> Alay >>> >>> On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa < >>> marcelo.b.barb...@gmail.com> wrote: >>> >>>> Dear Sirs, >>>> >>>> When comparing the formation energies of two charge states of an >>>> impurity in a semiconductor as a function of the Fermi level, it is said >>>> that a correction term must be added to align the electrostatic potential >>>> from the supercell with the impurity (using a position far from the >>>> impurity) and from a supercell of the pure bulk material with the same size >>>> (see e.g. DOI: 10.1063/1.1682673). >>>> >>>> The electrostatic potential is calculated in LAPW0, but how can I find >>>> the value corresponding to a specific position in my supercell? >>>> >>>> >>>> Best regards, >>>> Marcelo >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XRsiOIVg2NJivRSk_J3zL2BpBD4RQ4588kq8bRmOJMQ&s=l6uXgPi00HTrwim2DZzda7AbMDJLKIeT18z1TKKMnOE&e=> >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XRsiOIVg2NJivRSk_J3zL2BpBD4RQ4588kq8bRmOJMQ&s=hTAqiBuYA3acottDeUlufTZbsnXDZf2k9kPLPqUerSQ&e=> >>>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XRsiOIVg2NJivRSk_J3zL2BpBD4RQ4588kq8bRmOJMQ&s=l6uXgPi00HTrwim2DZzda7AbMDJLKIeT18z1TKKMnOE&e=> >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XRsiOIVg2NJivRSk_J3zL2BpBD4RQ4588kq8bRmOJMQ&s=hTAqiBuYA3acottDeUlufTZbsnXDZf2k9kPLPqUerSQ&e=> >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XRsiOIVg2NJivRSk_J3zL2BpBD4RQ4588kq8bRmOJMQ&s=l6uXgPi00HTrwim2DZzda7AbMDJLKIeT18z1TKKMnOE&e=> >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XRsiOIVg2NJivRSk_J3zL2BpBD4RQ4588kq8bRmOJMQ&s=hTAqiBuYA3acottDeUlufTZbsnXDZf2k9kPLPqUerSQ&e=> >>> >> _______________________________________________ >> 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 >> >> >> > > -- > 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 >
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