Re: [Wien] two questions about NMR calculations
Dear Robert， It is so great to have the response from you, I have carefully read your series publications about NMR chemical shift calculations using WIEN2k on Physical Review B, which are so helpful. Using the borate mineral of probatite (CaNa[B5O7(OH)4].3H20) as an example, I am going to investigate the magnetic shielding mechanism at the five B sites in it by decomposing the chemical shifts into different energy windows. These energy windows include core states (-3.6), Na/2s (-3.6, -3.5), Ca/3s (-2.8, -2.6), Na/2p (-1.5, -1.45), Ca/3p O/2s (-1.45, -1.1), B/2s (-0.7, -0.45), B/2p Na/3s, Ca/43 and O/2p (-0.45). Of course, I also calculated the contributions from the energy window gaps between them, which usually are very close to 0.. At the same time, I also obtained the chemical shifts (:NMRTOTxxx) at each B sites from the energy window of (-infinity, +infinity) by running x_nmr_lapw. I tabulated the data of :NMRTOTxxx from the above different energy windows using x_nmr_lapw -emin xx -emax yy. However, the :NMRTOTxxx from (-infinity, +infinity) is not equal the summation of :NMRTOTxxx from the above windows such as core states, Na/2p, B/2s, O/2p, B/2p etc. There exists a systematic differenece around 11 ppm between the summation and that for (-infinity, +infinity), may I interpret such a difference as the interestial contributions for the chemical shifts? On the other hand, the summations of :NMRTOTxxx from the above energy windows also deviate from the corresponding summations of :NMRSPHxxx as expected, may I also explain such deviations as from the interestial contributions? In one word, I am a begainner for such a NMR study, I am desperate for your helps, I hope you don't mind giving me further helps when you are available. Thank you again! Bing On Sun, 10/27/13, Robert Laskowski rol...@ihpc.a-star.edu.sg wrote: Subject: Re: [Wien] two questions about NMR calculations To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Sunday, October 27, 2013, 8:49 PM Hi, energy is in Ry. Did you included core contribution to the total shielding? It is excluded when emin is specified. regards Robert On 28 October 2013 AM 8:25:37 Bing Zhou wrote: Dear all, I try to decompose the magnetic shielding contributions into different energy windows using DOS, here I have two questions in running x_nmr_lapw: Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding contributions from each energy windows should be equal to the total chemical shielding calculated. However, it seems not that case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something? Questions 2 is simply about the energy unit used for energy window of DOS: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running x_nmr_lapw -emin xx -emax yy? xx and yy are in the unit of Ry? Thank you in advance! Bing ___ 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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536 = IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. ___ 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] two questions about NMR calculations
If you sum the :NMRTOT from energy windows, the result should be equal to the total shielding. The same concerns NMRSPH. It these does not sum up it may indicate that there is a problem with the code or you are missing some states in the sum. The difference between NMRTOT and NMRSPH gives the contribution from the interstitial region. regards Robert On 28 October 2013 PM 3:30:58 Bing Zhou wrote: Dear Robert， It is so great to have the response from you, I have carefully read your series publications about NMR chemical shift calculations using WIEN2k on Physical Review B, which are so helpful. Using the borate mineral of probatite (CaNa[B5O7(OH)4].3H20) as an example, I am going to investigate the magnetic shielding mechanism at the five B sites in it by decomposing the chemical shifts into different energy windows. These energy windows include core states (-3.6), Na/2s (-3.6, -3.5), Ca/3s (-2.8, -2.6), Na/2p (-1.5, -1.45), Ca/3p O/2s (-1.45, -1.1), B/2s (-0.7, -0.45), B/2p Na/3s, Ca/43 and O/2p (-0.45). Of course, I also calculated the contributions from the energy window gaps between them, which usually are very close to 0.. At the same time, I also obtained the chemical shifts (:NMRTOTxxx) at each B sites from the energy window of (-infinity, +infinity) by running x_nmr_lapw. I tabulated the data of :NMRTOTxxx from the above different energy windows using x_nmr_lapw -emin xx -emax yy. However, the :NMRTOTxxx from (-infinity, +infinity) is not equal the summation of :NMRTOTxxx from the above windows such as core states, Na/2p, B/2s, O/2p, B/2p etc. There exists a systematic differenece around 11 ppm between the summation and that for (-infinity, +infinity), may I interpret such a difference as the interestial contributions for the chemical shifts? On the other hand, the summations of :NMRTOTxxx from the above energy windows also deviate from the corresponding summations of :NMRSPHxxx as expected, may I also explain such deviations as from the interestial contributions? In one word, I am a begainner for such a NMR study, I am desperate for your helps, I hope you don't mind giving me further helps when you are available. Thank you again! Bing On Sun, 10/27/13, Robert Laskowski rol...@ihpc.a-star.edu.sg wrote: Subject: Re: [Wien] two questions about NMR calculations To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Sunday, October 27, 2013, 8:49 PM Hi, energy is in Ry. Did you included core contribution to the total shielding? It is excluded when emin is specified. regards Robert On 28 October 2013 AM 8:25:37 Bing Zhou wrote: Dear all, I try to decompose the magnetic shielding contributions into different energy windows using DOS, here I have two questions in running x_nmr_lapw: Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding contributions from each energy windows should be equal to the total chemical shielding calculated. However, it seems not that case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something? Questions 2 is simply about the energy unit used for energy window of DOS: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running x_nmr_lapw -emin xx -emax yy? xx and yy are in the unit of Ry? Thank you in advance! Bing ___ 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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536 = IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. ___ 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
[Wien] two questions about NMR calculations
Dear all, I try to decompose the magnetic shielding contributions into different energy windows using DOS, here I have two questions in running x_nmr_lapw: Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding contributions from each energy windows should be equal to the total chemical shielding calculated. However, it seems not that case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something? Questions 2 is simply about the energy unit used for energy window of DOS: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running x_nmr_lapw -emin xx -emax yy? xx and yy are in the unit of Ry? Thank you in advance! Bing ___ 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] two questions about NMR calculations
Hi, energy is in Ry. Did you included core contribution to the total shielding? It is excluded when emin is specified. regards Robert On 28 October 2013 AM 8:25:37 Bing Zhou wrote: Dear all, I try to decompose the magnetic shielding contributions into different energy windows using DOS, here I have two questions in running x_nmr_lapw: Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding contributions from each energy windows should be equal to the total chemical shielding calculated. However, it seems not that case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something? Questions 2 is simply about the energy unit used for energy window of DOS: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running x_nmr_lapw -emin xx -emax yy? xx and yy are in the unit of Ry? Thank you in advance! Bing ___ 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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536 = IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. ___ 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] two questions about NMR calculations
Dear all, I try to decompose the magnetic shielding contributions into different energy windows, here I have two questions in running x_nmr_lapw: Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding contributions from each different energy windows should be equal to the total chemical shielding calculated. However, it seems not the case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something? Questions 2 is simply about the energy unit used for energy windows: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running x_nmr_lapw -emin xx -emax yy? Thank you in advance! Bing ___ 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
