[Pw_forum] Factor M in electron-phonon coupling matrix element
Dear QE users and developers, I am writing to ask for a small clarification in the formula that defines the electron-phonon coupling matrix element (Equation 1 in the phonon user guide: http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide.pdf ) What is 'M' in Equation 1? Is it the total mass of the unit cell? Thanks, Sridhar Purdue University -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140517/65f22cc8/attachment.html
[Pw_forum] Conergence Delay
Hello Everyone, I have this relax calculation running on 16 cores. Its been running for the past 73 days. Below is the status of the job when i open the output file. Can anyone please help me understand the interpretation as to when it would converge. Especially the non-human-readable iteration number. iteration #*** ecut=60.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.68E-11, avg # of iterations = 3.4 negative rho (up, down): 0.229E-04 0.227E-04 total cpu time spent up to now is 5498418.9 secs total energy = -3906.86845896 Ry Harris-Foulkes estimate = -3906.86845896 Ry estimated scf accuracy< 0.0077 Ry Kind Regards, Elliot -- Elliot Sarpong Menkah Graduate Student - Computational Chemistry / Computational Material Science. Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah University of Science and Technology (KNUST), Private Mail Bag, Kumasi, Ghana. Mobile:+233-243-055-717,+233-202-929-058 Alt. Email: elliotsmenkah at gmail.com elliotsmenkah at hotmail.com webpage: http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754
[Pw_forum] Pseudopotential combination
Thank you Axel. On 05/17/2014 02:46 PM, Axel Kohlmeyer wrote: > > > > On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah > mailto:elliotsmenkah at yahoo.com>> wrote: > > Hello Everyone, > > I'm making an adsorption study of carbon monoxide(CO) on pure > nickel(Ni) surfaces. > I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the > pure nickel system. > Is it wrong to use C.pbe-van_ak.UPF for carbon and > O.pbe-van_ak.UPF for the oxygen rather than using C.pbe-rrkjus.UPF > and O.pbe-rrkjus.UPF > > > no. > > When I use the *pbe-van_ak.UPF* to optimize the CO separately, I > get an energy of *-75.5429425135* Ry whereas *pbe-rrkjus.UPF* > gives me an energy of *-75.1901795049* Ry. > > > absolute energies have no meaning in pseudopotential calculations. > > > In consideration of the energetics and stability, I want to go in > for the pbe-van_ak.UPF for the system of CO on Ni surface. Is it > wrong please? > > > no. > > > > Kind Regards, > > Elliot > > -- > Elliot Sarpong Menkah > Graduate Student - Computational Chemistry / Computational Material > Science. > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah University of Science and Technology (KNUST), > Private Mail Bag, > Kumasi, > Ghana. > Mobile:+233-243-055-717,+233-202-929-058 > > > Alt. Email:elliotsmenkah at gmail.com <mailto:elliotsmenkah at gmail.com> > elliotsmenkah at hotmail.com <mailto:elliotsmenkah at > hotmail.com> > > > webpage:http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com <mailto:akohlmey at gmail.com> > http://goo.gl/1wk0 > College of Science & Technology, Temple University, Philadelphia PA, USA > International Centre for Theoretical Physics, Trieste. Italy. > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Elliot Sarpong Menkah Graduate Student - Computational Chemistry / Computational Material Science. Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah University of Science and Technology (KNUST), Private Mail Bag, Kumasi, Ghana. Mobile:+233-243-055-717,+233-202-929-058 Alt. Email: elliotsmenkah at gmail.com elliotsmenkah at hotmail.com webpage: http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140517/9ae87dc0/attachment.html
[Pw_forum] Pseudopotential combination
Hello Everyone, I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) surfaces. I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure nickel system. Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for the oxygen rather than using C.pbe-rrkjus.UPF and O.pbe-rrkjus.UPF When I use the *pbe-van_ak.UPF* to optimize the CO separately, I get an energy of *-75.5429425135* Ry whereas *pbe-rrkjus.UPF* gives me an energy of *-75.1901795049* Ry. In consideration of the energetics and stability, I want to go in for the pbe-van_ak.UPF for the system of CO on Ni surface. Is it wrong please? Kind Regards, Elliot -- Elliot Sarpong Menkah Graduate Student - Computational Chemistry / Computational Material Science. Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah University of Science and Technology (KNUST), Private Mail Bag, Kumasi, Ghana. Mobile:+233-243-055-717,+233-202-929-058 Alt. Email: elliotsmenkah at gmail.com elliotsmenkah at hotmail.com webpage: http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140517/9499308d/attachment.html
[Pw_forum] Pseudopotential combination
On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah wrote: > Hello Everyone, > > I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) > surfaces. > I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure > nickel system. > Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for > the oxygen rather than using C.pbe-rrkjus.UPF and O.pbe-rrkjus.UPF > ?no.? > When I use the *pbe-van_ak.UPF* to optimize the CO separately, I get an > energy of *-75.5429425135* Ry whereas *pbe-rrkjus.UPF* gives me an energy > of *-75.1901795049* Ry. > ?absolute energies have no meaning in pseudopotential calculations. > > In consideration of the energetics and stability, I want to go in for the > pbe-van_ak.UPF for the system of CO on Ni surface. Is it wrong please? > ?no.? > > > Kind Regards, > > Elliot > > -- > Elliot Sarpong Menkah > Graduate Student - Computational Chemistry / Computational Material Science. > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah University of Science and Technology (KNUST), > Private Mail Bag, > Kumasi, > Ghana. > Mobile:+233-243-055-717,+233-202-929-058 > > > Alt. Email: elliotsmenkah at gmail.com > elliotsmenkah at hotmail.com > > webpage: > http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140517/0dfe4ed4/attachment.html
