Dear Elie, as given in lambda.f90 header, smearing method : 0 for simple gaussian, 1 for Methfessel-Paxton you have to decide what mu should be for your system. as i have seen in most articles, intermediate value is ~0.12 but depends on system. it cannot be found in any output file.
bahadir On 03/27/2012 06:00 PM, Elie M wrote: > Thanks for your help. i have successfully produced the file mesh_k > with kpoints.x. One more thing : In the input we have smearing method > set to one; mine is methfessel-paxton; does this correspond to > smearing method =2? and what about the Coulom coefficient mu at the > end of the input file? Is it found in the omega_log file? where is > that situated? I ma deling with graphene. Thanks again for your help. > > Elie Koujaes > > University of Notts > NG7 2RD > UK > > ------------------------------------------------------------------------ > Date: Tue, 27 Mar 2012 13:41:29 -0400 > From: bahadira at buffalo.edu > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] Input for lambda.x execution for el-ph coupling > > if you are talking about the q-points in elphon out file(whis are used > for naming elph.XXXXXXXXXXXX files), those are not the q-points that > should be used in lambda.in file. you have to generate q points by the > kpoint.x as i explained in previous reply and obtain mesh_k file as an > output of kpoint.x. it will give you the qpoints and their > weights(should give same number of q points as in elhon output file, > if you say 14q points it should give 14 points in mesh_k file), and > yes you must enter the weights in lambda.in file. > > bahadir > > On 03/27/2012 01:35 PM, Elie M wrote: > > Thanks very much for your response. So if I understood correctly, > the points used for the el-ph calculations (obtained from ph.x) in > my case 10 x 10x 1 (14 q points) are the ones to be used in the > lambda.in file right? what about the weight of each point? do we > need to give them in the input and how to calculate them? > > > Thanks again > > ------------------------------------------------------------------------ > Date: Mon, 26 Mar 2012 00:37:24 -0400 > From: bahadira at buffalo.edu <mailto:bahadira at buffalo.edu> > To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org> > Subject: Re: [Pw_forum] Input for lambda.x execution for el-ph > coupling > > > if you know the q-grid that you used in elphon calculation, you > can just use kpoint.x and give the information about system as follow: > > bravais lattice >> {your bravis lattice no 1...14} > filout [mesh_k] >> {just hit enter} > > then it will asks for some info (depends on your lattice), just > enter them > . > . > . > mesh: n1 n2 n3 >> {enter your q-grid in X X X format "example: 8 > 8 8"} > mesh: k1 k2 k3 (0 no shift, 1 shifted) >> enter 0 0 0 (no shift > for all direction) > write all k? [f] >> {just hit enter} > > then read the file that code creates named mesh_k > > hope it works > > > bahadir > > > On 03/25/2012 09:10 PM, Elie M wrote: > > Dear all, > > I want to use the lambda.x executable (within the el-ph > interaction package) to calculate the el-ph coefficient lambda > and also Tc. I have read the input in example07 but have not > quite understood how to produce the points in the input file > (it states using kpoints.x) but still a bit vague for me..Any > clarification regarding this issue would be appreciated. Thanks > > > Regards > > Elie Moudaes > University of Nottimgham > NG7 2RD > UK > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Dr.Bahadir Altintas > > * Dept. of Chemistry > SUNY Buffalo > NY,USA > > * Abant Izzet Baysal University > Dept. of Computer Education > Bolu,Turkey > > > _______________________________________________ Pw_forum mailing > list Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Dr.Bahadir Altintas > > * Dept. of Chemistry > SUNY Buffalo > NY,USA > > * Abant Izzet Baysal University > Dept. of Computer Education > Bolu,Turkey > > _______________________________________________ Pw_forum mailing list > Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Dr.Bahadir Altintas * Dept. of Chemistry SUNY Buffalo NY,USA * Abant Izzet Baysal University Dept. of Computer Education Bolu,Turkey -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120327/7ab4f954/attachment.htm
