Re: [QE-users] Magnetic Susceptibility from NMR.out (hamed asadi) (Robert Molt)

2020-09-23 Thread Marcelo Albuquerque
Dear Molt, I'm happy to hear it and for helping you. Thank you for that kind reply. Bests. * Marcelo Albuquerque* On Wed, Sep 23, 2020 at 7:01 AM, Robert Molt wrote: > Mr. Albuquerque, > > I wanted to thank you for citing original papers. I am always trying to > find the foundational pap

Re: [QE-users] Magnetic Susceptibility from NMR.out (hamed asadi)

2020-09-22 Thread Robert Molt
Mr. Albuquerque, I wanted to thank you for citing original papers. I am always trying to find the foundational papers, to read matters from the beginning. I love it when people do that on this forum. On 9/22/20 9:03 PM, Marcelo Albuquerque wrote: Dear Hamed, The calculation of the susceptib

Re: [QE-users] Magnetic Susceptibility from NMR.out (hamed asadi)

2020-09-22 Thread Marcelo Albuquerque
Dear Hamed, The calculation of the susceptibility is intrinsically related to the chemical shift. Please, check these papers (below), and the GIPAW documentation. Mauri, F., Pfrommer, B. G., & Louie, S. G. (1996). Ab initio theory of NMR chemical shifts in solids and liquids. *Physical review let

[QE-users] Magnetic Susceptibility from NMR.out

2020-09-21 Thread hamed asadi
Dear all, How can I directly calculate Magnetic Susceptibility from data placed in NMR output file? and how can I plot NMR? Hamed Asadi, KN Toosi university of technology, +989126193984 has...@mail.kntu.ac.ir ___ Quantum ESPRESSO is supported by MaX (ww