[Pw_forum] How to calculate the isotope effect
In data 16 ottobre 2009 alle ore 08:10:08, Lorenzo Paulatto ha scritto: > regards Sorry for the bad English, I should not write emails that early in the morning. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] How to calculate the isotope effect
Hi, The isotope effect only has impact on PHONON calculation. In this situation , you need to specify different atomic mass for the different isotopes. Please have a look at INPUT_PH. Hopt it helps Regards, Hai-Ping On Fri, Oct 16, 2009 at 11:03 AM, loc duong ding wrote: > Dear PWSCF users, > > I am trying to consider effect of isotope. How can I get the PP of isotope > (ex. O(16) and O(17))? > > Best, --- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091016/da5bb099/attachment.htm
[Pw_forum] How to calculate the isotope effect
peseudopotentials do not depend on the nuclear mass the electronic structure may depend on isotopic effect through the crystal geometry (which depend _very slightly_ on nuclear masses because of zero-point vibrations) and through electron-phonon effects. SB On Oct 16, 2009, at 5:03 AM, loc duong ding wrote: > Dear PWSCF users, > > I am trying to consider effect of isotope. How can I get the PP of > isotope (ex. O(16) and O(17))? > > Best, --- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091016/9c8ac524/attachment.htm
[Pw_forum] How to calculate the isotope effect
On Oct 16, 2009, at 5:03 , loc duong ding wrote: > I am trying to consider effect of isotope. on what? phonons? electronic structure? --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] How to calculate the isotope effect
On Fri, October 16, 2009 05:03, loc duong ding wrote: > I am trying to consider effect of isotope.?How can I?get the PP of > isotope (ex.?O(16) and?O(17))? Dear Ioc Duong, different isotopes share the same electronic wavefunctions, well there is an effect because of non point-like nucleus, but you can ignore it safely. On of the most isotope effect is breaking the symmetry, to achieve this you can define 2 different atomic species for Oxygen: ATOMIC_SPECIES O16 16.00 O.pbe.blah.UPF O17 17.00 O.pbe.blah.UPF and then use them appropriately in the structure. The number between the species identifier and the pseudopotential file is the nuclear mass! regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
[Pw_forum] How to calculate the isotope effect
Thank you for your reply. ? By the way, I consider the isofect effect to electronic and phonon of carbon nanotube. Sincerely,--- Loc Duong Dinh Ms-Ph.D Student Sungkyunkwan Advanced Institute of Nanotechnology, Sungkyunkwan University, Suwon, 440-746, Korea Email: mambom1902 at yahoo.com, ddloc at skku.edu
[Pw_forum] How to calculate the isotope effect
Dear PWSCF users, I am trying to consider effect of isotope.?How can I?get the PP of isotope (ex.?O(16) and?O(17))? Best,?--- Loc Duong Dinh Ms-Ph.D Student Sungkyunkwan Advanced Institute of Nanotechnology, Sungkyunkwan University, Suwon, 440-746, Korea Email: mambom1902 at yahoo.com, ddloc at skku.edu
