Re: [Wien] Integral of DOS
Dear WIEN2k users and Dr. Tran, Thank you so much for your kind help. Now, all points I could not understand are clear. Thank you so much, again. Best Regards, Toshiyuki Fukumoto On 2016-05-19 18:52, t...@theochem.tuwien.ac.at wrote: Whatever is the value of EMIN chosen in case.int, the core states are not included in the DOS, because the DOS in WIEN2k is only for the band states. Concerning the semicore states treated in the bands, you may need to decrease EMIN to, e.g., -10 Ry to include them in your DOS plot. The units of the total DOS are states/eV/cell (spin unpolarized) or states/eV/cell/spin (spin polarized). So, for TiC it is correct to get 16 integrated electrons. F. Tran On Thursday 2016-05-19 11:33, Toshiyuki Fukumoto wrote: Date: Thu, 19 May 2016 11:33:53 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] Integral of DOS Dear WIEN2k users and Dr. Tran, Thank you so much for taking your time for the advice, Dr. Tran. However, I am a little confused now because, in mailing list, some previous emails say that the unit of DOS is States/Ry/N. Here, according to the emails below, "N" is the number of the formula unit. (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015586.html , http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015426.html) So, for the DOS of TiC, even if the core electrons are not excluded, the integral of the DOS does not seem to be greater than 14 (= 28/2). Is my guess incorrect ? Actually, if the unit is States/Ry, I can understand the situation. I could not get the integral of DOS greater than 16 even with low Emin (~ -100). It seems to be difficult to obtain the integral greater than 16 because the DOS of core electrons is too sharp peak. Thank you for your help, again. Best Regards, Toshiyuki Fukumoto On 2016-05-19 16:03, t...@theochem.tuwien.ac.at wrote: The units are states/Ry. Note that to obtain the correct number of valence electrons in case.outputt, it may eventually be necessary to use a smaller value for EMIN in case.int in order to include the semicore states. On Wednesday 2016-05-18 19:54, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 19:54:41 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] Integral of DOS Dear WIEN2k users, Thank you very much for your kind answer, Dr. Tran. Now, please let me ask some other questions. In the non-spin polarized case, I also calculated DOS of Ca3SnO with the spin-orbit interaction. Then, I got the "case.outputt" file with following statements, NUMBER OF ELECTRONS UP TO EF : 50.0002 DOS in states/Ry/spin . However, the unit of DOS was "States/eV" for the plotted DOS in the "dosplot" tab of the w2w web. Then, which unit is used for DOS calculation in this non-spin polarized case, states/Ry/spin or states/Ry ? Best Regards, Toshiyuki Fukumoto On 2016-05-18 22:57, t...@theochem.tuwien.ac.at wrote: Hi, The DOS does not include the core electrons. 28 electrons minus 12 core electrons = 16 F. Tran On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 15:46:54 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Integral of DOS Dear WIEN2k users, I would like to ask a question about the DOS calculations with WEIN2k. I calculated the DOS of TiC following the user guide and ascertained that the behavior of DOS corresponded with that in the user guide. Also, I tried to check wether or not the integral of DOS is correct. While the number of electrons in TiC per unit cell is 14 (=(22*4+6*4)/8), however, the integral of DOS in "case.outputt" shown below is 16, NUMBER OF ELECTRONS UP TO EF : 16.0002 . My question: Although, it is said that the number of electrons can be underestimated in previous email titled "[Wien] missing electrons" (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html), is it overestimated in this case? Or do I seem to misunderstand something ? Thank you very much in advance for your kind answers. Best Regards, Toshiyuki Fukumoto ___ 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien S
Re: [Wien] Integral of DOS
Whatever is the value of EMIN chosen in case.int, the core states are not included in the DOS, because the DOS in WIEN2k is only for the band states. Concerning the semicore states treated in the bands, you may need to decrease EMIN to, e.g., -10 Ry to include them in your DOS plot. The units of the total DOS are states/eV/cell (spin unpolarized) or states/eV/cell/spin (spin polarized). So, for TiC it is correct to get 16 integrated electrons. F. Tran On Thursday 2016-05-19 11:33, Toshiyuki Fukumoto wrote: Date: Thu, 19 May 2016 11:33:53 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] Integral of DOS Dear WIEN2k users and Dr. Tran, Thank you so much for taking your time for the advice, Dr. Tran. However, I am a little confused now because, in mailing list, some previous emails say that the unit of DOS is States/Ry/N. Here, according to the emails below, "N" is the number of the formula unit. (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015586.html , http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015426.html) So, for the DOS of TiC, even if the core electrons are not excluded, the integral of the DOS does not seem to be greater than 14 (= 28/2). Is my guess incorrect ? Actually, if the unit is States/Ry, I can understand the situation. I could not get the integral of DOS greater than 16 even with low Emin (~ -100). It seems to be difficult to obtain the integral greater than 16 because the DOS of core electrons is too sharp peak. Thank you for your help, again. Best Regards, Toshiyuki Fukumoto On 2016-05-19 16:03, t...@theochem.tuwien.ac.at wrote: The units are states/Ry. Note that to obtain the correct number of valence electrons in case.outputt, it may eventually be necessary to use a smaller value for EMIN in case.int in order to include the semicore states. On Wednesday 2016-05-18 19:54, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 19:54:41 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] Integral of DOS Dear WIEN2k users, Thank you very much for your kind answer, Dr. Tran. Now, please let me ask some other questions. In the non-spin polarized case, I also calculated DOS of Ca3SnO with the spin-orbit interaction. Then, I got the "case.outputt" file with following statements, NUMBER OF ELECTRONS UP TO EF : 50.0002 DOS in states/Ry/spin . However, the unit of DOS was "States/eV" for the plotted DOS in the "dosplot" tab of the w2w web. Then, which unit is used for DOS calculation in this non-spin polarized case, states/Ry/spin or states/Ry ? Best Regards, Toshiyuki Fukumoto On 2016-05-18 22:57, t...@theochem.tuwien.ac.at wrote: Hi, The DOS does not include the core electrons. 28 electrons minus 12 core electrons = 16 F. Tran On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 15:46:54 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Integral of DOS Dear WIEN2k users, I would like to ask a question about the DOS calculations with WEIN2k. I calculated the DOS of TiC following the user guide and ascertained that the behavior of DOS corresponded with that in the user guide. Also, I tried to check wether or not the integral of DOS is correct. While the number of electrons in TiC per unit cell is 14 (=(22*4+6*4)/8), however, the integral of DOS in "case.outputt" shown below is 16, NUMBER OF ELECTRONS UP TO EF : 16.0002 . My question: Although, it is said that the number of electrons can be underestimated in previous email titled "[Wien] missing electrons" (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html), is it overestimated in this case? Or do I seem to misunderstand something ? Thank you very much in advance for your kind answers. Best Regards, Toshiyuki Fukumoto ___ 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 ___ 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 S
Re: [Wien] Integral of DOS
Dear WIEN2k users and Dr. Tran, Thank you so much for taking your time for the advice, Dr. Tran. However, I am a little confused now because, in mailing list, some previous emails say that the unit of DOS is States/Ry/N. Here, according to the emails below, "N" is the number of the formula unit. (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015586.html , http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015426.html) So, for the DOS of TiC, even if the core electrons are not excluded, the integral of the DOS does not seem to be greater than 14 (= 28/2). Is my guess incorrect ? Actually, if the unit is States/Ry, I can understand the situation. I could not get the integral of DOS greater than 16 even with low Emin (~ -100). It seems to be difficult to obtain the integral greater than 16 because the DOS of core electrons is too sharp peak. Thank you for your help, again. Best Regards, Toshiyuki Fukumoto On 2016-05-19 16:03, t...@theochem.tuwien.ac.at wrote: The units are states/Ry. Note that to obtain the correct number of valence electrons in case.outputt, it may eventually be necessary to use a smaller value for EMIN in case.int in order to include the semicore states. On Wednesday 2016-05-18 19:54, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 19:54:41 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] Integral of DOS Dear WIEN2k users, Thank you very much for your kind answer, Dr. Tran. Now, please let me ask some other questions. In the non-spin polarized case, I also calculated DOS of Ca3SnO with the spin-orbit interaction. Then, I got the "case.outputt" file with following statements, NUMBER OF ELECTRONS UP TO EF : 50.0002 DOS in states/Ry/spin . However, the unit of DOS was "States/eV" for the plotted DOS in the "dosplot" tab of the w2w web. Then, which unit is used for DOS calculation in this non-spin polarized case, states/Ry/spin or states/Ry ? Best Regards, Toshiyuki Fukumoto On 2016-05-18 22:57, t...@theochem.tuwien.ac.at wrote: Hi, The DOS does not include the core electrons. 28 electrons minus 12 core electrons = 16 F. Tran On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 15:46:54 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Integral of DOS Dear WIEN2k users, I would like to ask a question about the DOS calculations with WEIN2k. I calculated the DOS of TiC following the user guide and ascertained that the behavior of DOS corresponded with that in the user guide. Also, I tried to check wether or not the integral of DOS is correct. While the number of electrons in TiC per unit cell is 14 (=(22*4+6*4)/8), however, the integral of DOS in "case.outputt" shown below is 16, NUMBER OF ELECTRONS UP TO EF : 16.0002 . My question: Although, it is said that the number of electrons can be underestimated in previous email titled "[Wien] missing electrons" (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html), is it overestimated in this case? Or do I seem to misunderstand something ? Thank you very much in advance for your kind answers. Best Regards, Toshiyuki Fukumoto ___ 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 ___ 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
Re: [Wien] Integral of DOS
The units are states/Ry. Note that to obtain the correct number of valence electrons in case.outputt, it may eventually be necessary to use a smaller value for EMIN in case.int in order to include the semicore states. On Wednesday 2016-05-18 19:54, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 19:54:41 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] Integral of DOS Dear WIEN2k users, Thank you very much for your kind answer, Dr. Tran. Now, please let me ask some other questions. In the non-spin polarized case, I also calculated DOS of Ca3SnO with the spin-orbit interaction. Then, I got the "case.outputt" file with following statements, NUMBER OF ELECTRONS UP TO EF : 50.0002 DOS in states/Ry/spin . However, the unit of DOS was "States/eV" for the plotted DOS in the "dosplot" tab of the w2w web. Then, which unit is used for DOS calculation in this non-spin polarized case, states/Ry/spin or states/Ry ? Best Regards, Toshiyuki Fukumoto On 2016-05-18 22:57, t...@theochem.tuwien.ac.at wrote: Hi, The DOS does not include the core electrons. 28 electrons minus 12 core electrons = 16 F. Tran On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 15:46:54 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Integral of DOS Dear WIEN2k users, I would like to ask a question about the DOS calculations with WEIN2k. I calculated the DOS of TiC following the user guide and ascertained that the behavior of DOS corresponded with that in the user guide. Also, I tried to check wether or not the integral of DOS is correct. While the number of electrons in TiC per unit cell is 14 (=(22*4+6*4)/8), however, the integral of DOS in "case.outputt" shown below is 16, NUMBER OF ELECTRONS UP TO EF : 16.0002 . My question: Although, it is said that the number of electrons can be underestimated in previous email titled "[Wien] missing electrons" (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html), is it overestimated in this case? Or do I seem to misunderstand something ? Thank you very much in advance for your kind answers. Best Regards, Toshiyuki Fukumoto ___ 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 -- 福元敏之(ふくもと としゆき) 博士課程後期1年 名古屋大学 工学研究科 マテリアル理工学専攻 応用物理学分野 田仲研究室(物性基礎工学研究グループ) 〒464-8603 名古屋市 千種区 不老町 E-Mail:fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp Toshiyuki Fukumoto student of Ph. D. Affiliation : Solid State Engineering Group(Tanaka Lab), Department of Applied Physics, Graduate School / School of Engineering, Nagoya University. Adress : Furo-cho, Chikusa-ku, Nagoya, Japan 464-8603. E-mail : fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp ___ 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
Re: [Wien] Integral of DOS
Dear WIEN2k users, Thank you very much for your kind answer, Dr. Tran. Now, please let me ask some other questions. In the non-spin polarized case, I also calculated DOS of Ca3SnO with the spin-orbit interaction. Then, I got the "case.outputt" file with following statements, NUMBER OF ELECTRONS UP TO EF : 50.0002 DOS in states/Ry/spin . However, the unit of DOS was "States/eV" for the plotted DOS in the "dosplot" tab of the w2w web. Then, which unit is used for DOS calculation in this non-spin polarized case, states/Ry/spin or states/Ry ? Best Regards, Toshiyuki Fukumoto On 2016-05-18 22:57, t...@theochem.tuwien.ac.at wrote: Hi, The DOS does not include the core electrons. 28 electrons minus 12 core electrons = 16 F. Tran On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 15:46:54 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Integral of DOS Dear WIEN2k users, I would like to ask a question about the DOS calculations with WEIN2k. I calculated the DOS of TiC following the user guide and ascertained that the behavior of DOS corresponded with that in the user guide. Also, I tried to check wether or not the integral of DOS is correct. While the number of electrons in TiC per unit cell is 14 (=(22*4+6*4)/8), however, the integral of DOS in "case.outputt" shown below is 16, NUMBER OF ELECTRONS UP TO EF : 16.0002 . My question: Although, it is said that the number of electrons can be underestimated in previous email titled "[Wien] missing electrons" (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html), is it overestimated in this case? Or do I seem to misunderstand something ? Thank you very much in advance for your kind answers. Best Regards, Toshiyuki Fukumoto ___ 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 -- 福元敏之(ふくもと としゆき) 博士課程後期1年 名古屋大学 工学研究科 マテリアル理工学専攻 応用物理学分野 田仲研究室(物性基礎工学研究グループ) 〒464-8603 名古屋市 千種区 不老町 E-Mail:fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp Toshiyuki Fukumoto student of Ph. D. Affiliation : Solid State Engineering Group(Tanaka Lab), Department of Applied Physics, Graduate School / School of Engineering, Nagoya University. Adress : Furo-cho, Chikusa-ku, Nagoya, Japan 464-8603. E-mail : fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp ___ 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] Integral of DOS
Hi, The DOS does not include the core electrons. 28 electrons minus 12 core electrons = 16 F. Tran On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 15:46:54 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Integral of DOS Dear WIEN2k users, I would like to ask a question about the DOS calculations with WEIN2k. I calculated the DOS of TiC following the user guide and ascertained that the behavior of DOS corresponded with that in the user guide. Also, I tried to check wether or not the integral of DOS is correct. While the number of electrons in TiC per unit cell is 14 (=(22*4+6*4)/8), however, the integral of DOS in "case.outputt" shown below is 16, NUMBER OF ELECTRONS UP TO EF : 16.0002 . My question: Although, it is said that the number of electrons can be underestimated in previous email titled "[Wien] missing electrons" (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html), is it overestimated in this case? Or do I seem to misunderstand something ? Thank you very much in advance for your kind answers. Best Regards, Toshiyuki Fukumoto ___ 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
