[Wien] how to derive at interstitial DOS for crystals?
Dear all, Could you please let me know how to get the interstitial DOS map for crystals? 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] how to derive at interstitial DOS for crystals?
In case.int you need to add the line n1 interstitial where n is the number of inequivalent atoms + 1. Below this is an example for MoS2: MoS2 -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(>de) 22N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry) 01 total# atom, case=column in qtl-header, label 11 Mo-tot 12 Mo-s 13 Mo-p 14 Mo-pz 15 Mo-px+py 16 Mo-d 17 Mo-dz2 18 Mo-dx2y2+dxy 19 Mo-dxz+dyz 1 10 Mo-f 21 S-tot 22 S-s 23 S-p 24 S-pz 25 S-px+py 26 S-d 27 S-dz2 28 S-dx2y2+dxy 29 S-dxz+dyz 2 10 S-f 31 interstitial On Sun, 27 Oct 2013, Bing Zhou wrote: Dear all, Could you please let me know how to get the interstitial DOS map for crystals? 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 ___ 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] how to derive at interstitial DOS for crystals?
Many thanks! Best wishes, Bing On Sun, 10/27/13, t...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] how to derive at interstitial DOS for crystals? To: "A Mailing list for WIEN2k users" Received: Sunday, October 27, 2013, 10:49 AM In case.int you need to add the line n 1 interstitial where n is the number of inequivalent atoms + 1. Below this is an example for MoS2: MoS2 -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(>de) 22 N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry) 0 1 total # atom, case=column in qtl-header, label 1 1 Mo-tot 1 2 Mo-s 1 3 Mo-p 1 4 Mo-pz 1 5 Mo-px+py 1 6 Mo-d 1 7 Mo-dz2 1 8 Mo-dx2y2+dxy 1 9 Mo-dxz+dyz 1 10 Mo-f 2 1 S-tot 2 2 S-s 2 3 S-p 2 4 S-pz 2 5 S-px+py 2 6 S-d 2 7 S-dz2 2 8 S-dx2y2+dxy 2 9 S-dxz+dyz 2 10 S-f 3 1 interstitial On Sun, 27 Oct 2013, Bing Zhou wrote: > Dear all, > Could you please let me know how to get the interstitial DOS map for crystals? > 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 > ___ 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] how to derive at interstitial DOS for crystals?
What's the signification of this error : in cubic2-elastic C_setupc44: Command not found. chmod: impossible d'accéder à «CUBIC.job»: Aucun fichier ou dossier de ce type cordially Le Lundi 28 octobre 2013 1h15, Bing Zhou a écrit : Many thanks! Best wishes, Bing On Sun, 10/27/13, t...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] how to derive at interstitial DOS for crystals? To: "A Mailing list for WIEN2k users" Received: Sunday, October 27, 2013, 10:49 AM In case.int you need to add the line n 1 interstitial where n is the number of inequivalent atoms + 1. Below this is an example for MoS2: MoS2 -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(>de) 22 N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry) 0 1 total # atom, case=column in qtl-header, label 1 1 Mo-tot 1 2 Mo-s 1 3 Mo-p 1 4 Mo-pz 1 5 Mo-px+py 1 6 Mo-d 1 7 Mo-dz2 1 8 Mo-dx2y2+dxy 1 9 Mo-dxz+dyz 1 10 Mo-f 2 1 S-tot 2 2 S-s 2 3 S-p 2 4 S-pz 2 5 S-px+py 2 6 S-d 2 7 S-dz2 2 8 S-dx2y2+dxy 2 9 S-dxz+dyz 2 10 S-f 3 1 interstitial On Sun, 27 Oct 2013, Bing Zhou wrote: > Dear all, > Could you please let me know how to get the interstitial DOS map for crystals? > 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 > ___ 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] 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
