[Pw_forum] About gaussian cubic format
Dear PWSCF users, I have a question regarding gaussian cubic format (output_format=6 in pp input file). I have used this format to get charge density. However, the xyz coordinates of the atoms given in the output file (which should be in bohr as per a previous post) do not match the coordinates used in SCF input file. I would appreciate if you can clarify this problem. Secondly, is there any way to increase the no. of mesh points in this format. Thanks in advance for your kind reply with best regards, saqib Javaid Unviersity of Strasbourg, France
[Pw_forum] About gaussian cubic format
Thanks a lot for your reply. What i mean by "do not match" is the fact that atomic coordinates are different from what i gave in SCF input file. When i load the guassina cubic file in the Xcrysden, i found that inter atomic distances are the same as in SCF input file, but origin for plotting has changed. I hope i am clear enough this time... with best regards saqib javaid University of strasbourg, France
[Pw_forum] About gaussian cubic format
with regards to the Tone comments, infact i am using guassian cubic so that i can do bader population analysis. I am thankful to all for your timely help. with best regards saqib University of strasbourg, France.
[Pw_forum] about magnetic moment in projwfc.x
Dear PWSCF users, I have a question regarding magnetic moment calculated by lowdin analysis. Is the magnetic moment shown by output of projwfc.x is only spin magnetic moment, or total magnetic moment. I would appreciate any furthur clarification in this regard with best regards saqib javaid univeristy of strasbourg, France
[Pw_forum] About LDOs calcualtions at fermi level
Dear PWSCF users, I have a question regarding the calculation of local denstiy of states (LDOS) at fermi level. The problem is that i have calculated the LDOS at Ef using plot_num3 in pp.x . Later i used plot_num 10 with emin=Ef and emax is very small(1mev) to ensure that i get almost the same LDOS as option3. However the two LDOS figures are completely different. I would really appreciate if you could help resolve this confusion with best regards saqib javaid PhD student university of strasbourg.
[Pw_forum] About LDOs calcualtions at fermi level
Dear paulo, Thanks a lot for your reply. If i understand correctly, epsilon is the smearing applied in SCF cycle ??? secondly, as per input description on QE website, emin and emax are in eV. Is there some kind of contradiction?? waiting for your response With best regards Saqib javaid univeristy of strasbourg. Lorenzo Paulatto wrote: > On Thu, 14 Jan 2010 15:53:09 +0100, saqib javaid > wrote: > >> Later i used plot_num 10 with emin=Ef and >> emax is very small(1mev) to ensure that i get almost the same LDOS as >> option3. >> > > Dear Saqib, > I think you have to use emin=Efermi and emax=Efermi+\epsilon in order to > do what you are trying to do. Don't forget to divide the integrated LDOS > by epsilon, afterward. Furthermore (according to the code), emin and emax > have to specified in Rydberg; I recon it is quite annoying, provided that > Efermi is printed in eV. > > best regards > >
[Pw_forum] About LDOs calcualtions at fermi level
Dear paulo, Infact i have always been doing Emax=Ef+epsilon ( i have seen my first email and this point is not clear, so i am sorry for that) and yet LDOS are quite different. As for the units, if i understood correctly, it is OK to give emin and emax in eV??? with best regards saqib Lorenzo Paulatto wrote: > On Thu, 14 Jan 2010 17:35:58 +0100, saqib javaid > wrote: > >> Dear paulo, >> > > Lorenzo is the name. > > >> Thanks a lot for your reply. If i understand correctly, epsilon is the >> smearing applied in SCF cycle ??? >> > > No, it's a small number that suits your taste (e.g. the 1meV in your > example) > > >> secondly, as per input description on QE website, emin and emax are in >> eV. Is there some kind of contradiction?? >> > > Nope, I rechecked and there is actually an internal conversion from eV to > Ry. > > Have you checked the other point? I.e. have you set emax to Efermi+1meV or > just to 1meV ?? > > cheers > > >
[Pw_forum] About LDOs calcualtions at fermi level
Dear lorenzo, What kind of information would you like to have?? I was wondering whether num_plot=3 option for LDOS at Ef may also be taking smearing into account. Therefore, when i increase epsilon( i.e Emax=Ef+eps.) to higher values (around 0.15eV), i start getting good agreement between option 3 and option 10 in pp.x. However for very small values like 1meV, the comparison is not good. Looking forward to your response saqib javaid University of Strasbourg Lorenzo Paulatto wrote: > On Thu, 14 Jan 2010 18:05:38 +0100, saqib javaid > wrote: > >> Dear paulo, >> > > I'm still Lorenzo. > > >> Infact i have always been doing Emax=Ef+epsilon ( i have seen my first >> email and this point is not clear, so i am sorry for that) and yet LDOS >> are quite different. >> > > At this point you'll have to give further details if you want further > advice, as I cannot see any possible source for you problem. > > >> As for the units, if i understood correctly, it is >> OK to give emin and emax in eV??? >> > > Yes, it is ok. > > cheers > >
