[Wien] x lstart -sigma: key Print/No doesn't work
Dear all, I am understanding something wrong with making a difference plot of electron density. Manual says that some orbitals can be chosen using key P or N (print or no) in case.inst, than program lstart copies it to case.inst_sigma, and makes the file case.sigma that later will be subtracted from the scf electron density by lapw5. But I see that x lstart replaces all N with P, and the file case.sigma is always the same. Here are the lines from x_lapw: - if ($?sigma) then # if( -z $file.inst_sigma ) then sed "s/ N/ P/" $file.inst >$file.inst_sigma # endif - man sed tells: - s/regexp/replacement/ Attempt to match regexp against the pattern space. If successful, replace that portion matched with replacement. - Why is here this replacing and simple copy? Best wishes to all and good health. Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] x lstart -sigma: key Print/No doesn't work
You have 2 options to generate case.sigma: a) x lstart -sigma In this case, the default cast.inst file will be taken (assuming it has a structure of ([noble gas],valence electrons)) and all N will be exchanged to P. So all states beyond the closed shell of the previous noble gas are valence electrons. The resulting file is called: case.inst_sigma and the x script will in fact generate a lstart.def file with case.inst_sigma. (and yes, case.inst itself is not modified). b) You produce your own case.inst with P instead of N as you like (maybe expanding the "noble gases" explicitly, ...). Then you execute x lstart (without -sigma) and the corresponding states will be written to case.sigma. Am 06.05.2020 um 16:08 schrieb Lyudmila Dobysheva: Dear all, I am understanding something wrong with making a difference plot of electron density. Manual says that some orbitals can be chosen using key P or N (print or no) in case.inst, than program lstart copies it to case.inst_sigma, and makes the file case.sigma that later will be subtracted from the scf electron density by lapw5. But I see that x lstart replaces all N with P, and the file case.sigma is always the same. Here are the lines from x_lapw: - if ($?sigma) then # if( -z $file.inst_sigma ) then sed "s/ N/ P/" $file.inst >$file.inst_sigma # endif - man sed tells: - s/regexp/replacement/ Attempt to match regexp against the pattern space. If successful, replace that portion matched with replacement. - Why is here this replacing and simple copy? Best wishes to all and good health. Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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: +43-1-58801-165300 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] x lstart -sigma: key Print/No doesn't work
Hello, There was a recent question about that: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-May/030634.html Relevant for you is this: In order to generate case.sigma with selected (semicore/valence) orbitals, you need to replace N by P in case.inst (not in case.inst_sigma) next to the selected orbitals and execute "x lstart" without -sigma. "x lstart -sigma" is used to generate case.sigma with all semicore/valence orbitals without having to replace all N by P in case.inst. FT From: Wien on behalf of Lyudmila Dobysheva Sent: Wednesday, May 6, 2020 4:08 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] x lstart -sigma: key Print/No doesn't work Dear all, I am understanding something wrong with making a difference plot of electron density. Manual says that some orbitals can be chosen using key P or N (print or no) in case.inst, than program lstart copies it to case.inst_sigma, and makes the file case.sigma that later will be subtracted from the scf electron density by lapw5. But I see that x lstart replaces all N with P, and the file case.sigma is always the same. Here are the lines from x_lapw: - if ($?sigma) then # if( -z $file.inst_sigma ) then sed "s/ N/ P/" $file.inst >$file.inst_sigma # endif - man sed tells: - s/regexp/replacement/ Attempt to match regexp against the pattern space. If successful, replace that portion matched with replacement. - Why is here this replacing and simple copy? Best wishes to all and good health. Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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
