Re: [Wien] Problems of calculating the effective U and setting shift during the supercell procedure
Please note that this procedure is limited and gives only some estimate of U (usually a fairly large one). NiO: No, you don't need a shift. This shift is for surfaces or when generating heterostructures. Fe3Al: Why do you have 12 atoms ? Is this not an FCC structure and one f.u. is enough. There is no need to run Fe3Al in a P lattice which is 4 times as large. However, you can use supercell to generate from the FCC lattice a primitive cubic one (P) and a 1x1x1 supercell. This would contain 12 atoms and is probably big enough. Best regards Peter Blaha Dear WIEN2k experts and users, I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am learning to calculate the effective U following the note “Calculating the effective U in APW methods. NiO” by Georg K.H. Madsen and Pavel Novak. I have two problems about this topic. One is about generating a supercell. I generated the NiO.struct as the following: first get the NiO.cif from the external database, then by cif2struct to generate NiO.struct. During the supercell procedure, I set the numbers of xyz direction are all 2, but I am not sure how to set the optional shift (I think in this case I should set the optional shift are all 0?). The other problem is if a supercell is required when we calculate the effective U. I am considering the material of Fe3Al, in which exist 12 Fe atoms. In this case, do I have to generate a supercell of Fe3Al to calculate the effective U of Fe? Or could I set one of Fe atoms as an impurity. Thank you for your reply in advance. Best regards, Yu ___ 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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] HF with HDLO?
Hi, No, HDLOs do not work with the hf module. You can use a HELO (high-energy LO) instead, but be careful with the setting of its energy parameter. I'll mention it in the UG and put a stop in the scripts. Best regards Peter Blaha Am 16.11.2022 um 11:48 schrieb 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 scf2hf). Without HDLO, same case works without any problem as expected. Is this expected behavior or this is some kind of bug? I checked the User Guide and the incompatibility between HDLO and HF is not mentioned. Thank you 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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] Semicore band ranges too large
For small C spheres, the setting of an LO for C-2s may lead to problems, in particular when one is not yet self-consistent. If you set iqtlsave to zero for some time, it is fine, but at the end of the scf you should switch it back and check if the error is still present. Also check for qtl-b warnings. If the error comes back, it needs a deeper investigation, but probably you can remove this error by i) choosing larger C-RMT (the present structure would allow larger spheres) ii) removing the C-2s LO (second line for l=0 for all C atoms). Am 18.11.2022 um 08:22 schrieb shamik chakrabarti: I may solve the problem by setting the iqtlsave parameter to zero in case.in2. But upto 8th structure I have obtained converged SCF by setting the iqtlsave to one. Is it proper to set it zero from the 9th structure onwards? On Fri, 18 Nov 2022 at 11:32, shamik chakrabarti wrote: Dear Wien2k users, I have tried to optimized a structure with option 7 in x optimize. It ran up to 8th structure well. However during running 9th structure it stops with an error; . " Semicore band ranges too large". I have attached the structure. Looking forward to hearing from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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
