[Wien] Promoting Ge 3s shell to valence
Dear all, I am trying to do a calculation on a Ge compound where I would like to promote the core 3s states of Ge (configuration [Ar] 3s2 3p2) to semicore and hence be included in the valence states. I am hoping this will have some convergence problems I had in the scf cycles. However, I am not able to select an energy cutoff during lstart that allows me to do this: SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -12.5 SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -12.0 STOP LSTART ENDS 0.266u 0.004s 11:47.23 0.0%0+0k 0+1384io 0pf+0w where the energy of the states are as follows: E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-803.903411 -803.898620 1.00 1.001. T 1S-803.903411 -803.898620 1.00 1.001. T 2S-100.595366 -100.593339 1.00 1.001. T 2S-100.595366 -100.593339 1.00 1.001. T 2P*-89.575687-89.572019 1.00 1.001. T 2P*-89.575687-89.572019 1.00 1.001. T 2P -87.237957-87.234392 2.00 2.001. T 2P -87.237957-87.234392 2.00 2.001. T 3S -12.310095-12.304838 1.00 1.001. T 3S -12.310095-12.304838 1.00 1.001. T 3P* -8.676791 -8.670481 1.00 1.000. F 3P* -8.676791 -8.670481 1.00 1.000. F 3P -8.361586 -8.355077 2.00 2.000. F 3P -8.361586 -8.355077 2.00 2.000. F 3D* -2.187019 -2.174623 2.00 2.000.9944 F 3D* -2.187019 -2.174623 2.00 2.000.9944 F 3D -2.144032 -2.131383 3.00 3.000.9941 F 3D -2.144032 -2.131383 3.00 3.000.9941 F 4S -0.907245 -0.814618 1.00 1.000.6202 F 4S -0.907245 -0.814618 1.00 1.000.6202 F 4P* -0.336907 -0.246809 1.00 0.000.3584 F 4P* -0.336907 -0.246809 1.00 0.000.3584 F 4P -0.322467 -0.233001 1.00 0.000.3414 F 4P -0.322467 -0.233001 1.00 0.000.3414 F I found an earlier question on the mailing list where the user wished to use a very low cutoff (~ -30 Ry) here: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05396.html. What I am trying to do is far less extreme, I am only promoting one shell to the valence. Why can I not do this in lstart, and is there another way around this problem? Thank you in advance for your help. Best wishes, Priyanka Seth ___ 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] Promoting Ge 3s shell to valence
First of all it is clear that when you specify-12.0 as separation energy, the Ge 3s states at -12.3 will not be included as valence. You would need to specify -12.4 However, as far as I remember, there is a "sanity" check for this input and "unreasonable" values (very low ones) will not be permitted and are thus neglected. Except for very special situations, I very much doubt that you should include Ge 3s as valence electrons. If you really want to do this, you have to modify the generated case.in1, in2 and inc files by hand (add Ge 3s local orbital and increase EMIN in case.in1; increase NE and EMIN in case.in2; remove Ge 3s from inc). Make sure to check :NEC01 in the scf file, so that you have the correct number of electrons. On 11/19/2015 11:13 AM, Priyanka Seth wrote: Dear all, I am trying to do a calculation on a Ge compound where I would like to promote the core 3s states of Ge (configuration [Ar] 3s2 3p2) to semicore and hence be included in the valence states. I am hoping this will have some convergence problems I had in the scf cycles. However, I am not able to select an energy cutoff during lstart that allows me to do this: SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -12.5 SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -12.0 STOP LSTART ENDS 0.266u 0.004s 11:47.23 0.0%0+0k 0+1384io 0pf+0w where the energy of the states are as follows: E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-803.903411 -803.898620 1.00 1.001. T 1S-803.903411 -803.898620 1.00 1.001. T 2S-100.595366 -100.593339 1.00 1.001. T 2S-100.595366 -100.593339 1.00 1.001. T 2P*-89.575687-89.572019 1.00 1.001. T 2P*-89.575687-89.572019 1.00 1.001. T 2P -87.237957-87.234392 2.00 2.001. T 2P -87.237957-87.234392 2.00 2.001. T 3S -12.310095-12.304838 1.00 1.001. T 3S -12.310095-12.304838 1.00 1.001. T 3P* -8.676791 -8.670481 1.00 1.000. F 3P* -8.676791 -8.670481 1.00 1.000. F 3P -8.361586 -8.355077 2.00 2.000. F 3P -8.361586 -8.355077 2.00 2.000. F 3D* -2.187019 -2.174623 2.00 2.000.9944 F 3D* -2.187019 -2.174623 2.00 2.000.9944 F 3D -2.144032 -2.131383 3.00 3.000.9941 F 3D -2.144032 -2.131383 3.00 3.000.9941 F 4S -0.907245 -0.814618 1.00 1.000.6202 F 4S -0.907245 -0.814618 1.00 1.000.6202 F 4P* -0.336907 -0.246809 1.00 0.000.3584 F 4P* -0.336907 -0.246809 1.00 0.000.3584 F 4P -0.322467 -0.233001 1.00 0.000.3414 F 4P -0.322467 -0.233001 1.00 0.000.3414 F I found an earlier question on the mailing list where the user wished to use a very low cutoff (~ -30 Ry) here: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05396.html. What I am trying to do is far less extreme, I am only promoting one shell to the valence. Why can I not do this in lstart, and is there another way around this problem? Thank you in advance for your help. Best wishes, Priyanka Seth ___ 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/staff/tc_group_e.php -- ___ 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] Promoting Ge 3s shell to valence
It is not clear why you like to deal with core electrons (3s, 3p) as valence states ? by the way, isn't it [Ar] 4s2 4p2 and you suggest something like [Ne] 3s2 3p6 3d10 4s2 4p2 Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Priyanka Seth [priyanka.s...@polytechnique.edu] Gesendet: Donnerstag, 19. November 2015 11:13 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Promoting Ge 3s shell to valence Dear all, I am trying to do a calculation on a Ge compound where I would like to promote the core 3s states of Ge (configuration [Ar] 3s2 3p2) to semicore and hence be included in the valence states. I am hoping this will have some convergence problems I had in the scf cycles. However, I am not able to select an energy cutoff during lstart that allows me to do this: SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -12.5 SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -12.0 STOP LSTART ENDS 0.266u 0.004s 11:47.23 0.0%0+0k 0+1384io 0pf+0w where the energy of the states are as follows: E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-803.903411 -803.898620 1.00 1.001. T 1S-803.903411 -803.898620 1.00 1.001. T 2S-100.595366 -100.593339 1.00 1.001. T 2S-100.595366 -100.593339 1.00 1.001. T 2P*-89.575687-89.572019 1.00 1.001. T 2P*-89.575687-89.572019 1.00 1.001. T 2P -87.237957-87.234392 2.00 2.001. T 2P -87.237957-87.234392 2.00 2.001. T 3S -12.310095-12.304838 1.00 1.001. T 3S -12.310095-12.304838 1.00 1.001. T 3P* -8.676791 -8.670481 1.00 1.000. F 3P* -8.676791 -8.670481 1.00 1.000. F 3P -8.361586 -8.355077 2.00 2.000. F 3P -8.361586 -8.355077 2.00 2.000. F 3D* -2.187019 -2.174623 2.00 2.000.9944 F 3D* -2.187019 -2.174623 2.00 2.000.9944 F 3D -2.144032 -2.131383 3.00 3.000.9941 F 3D -2.144032 -2.131383 3.00 3.000.9941 F 4S -0.907245 -0.814618 1.00 1.000.6202 F 4S -0.907245 -0.814618 1.00 1.000.6202 F 4P* -0.336907 -0.246809 1.00 0.000.3584 F 4P* -0.336907 -0.246809 1.00 0.000.3584 F 4P -0.322467 -0.233001 1.00 0.000.3414 F 4P -0.322467 -0.233001 1.00 0.000.3414 F I found an earlier question on the mailing list where the user wished to use a very low cutoff (~ -30 Ry) here: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05396.html. What I am trying to do is far less extreme, I am only promoting one shell to the valence. Why can I not do this in lstart, and is there another way around this problem? Thank you in advance for your help. Best wishes, Priyanka Seth ___ 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