[Pw_forum] gga+u CALCULATION

Dear all, I want to perform GGA+U calculation on quantum espresso. The input_PW.html file shows that for DFT+U calculations i have to set lda_plus_U=.true. But nothing is given about GGA+U. KIndly help. What are the parameters i need to introduce for GGA+U calculation? Thanking You, Kajal

Re: [Pw_forum] Saving charge density file

good day Manu, check your outdir to ensure it is consistent with that of your scf because that his where your rho data is saved. regards On Tue, Jan 3, 2017 at 5:48 PM, Manu Hegde wrote: > Hello QE Users, > > Happy new year. > > I am getting this unusual error after SCF

Re: [Pw_forum] odd number of electrons and magnetization

Dear Giovanni, Many thanks for your quick response. I have attached the out file but, because of its large size, it was not sent to forum. By experiment 1Bm is expected, at which this should also lead to opening of a gap at Gamma point (about 0.5 eV). This latter also has not been achieved

Re: [Pw_forum] problem

Dear Nasim the message says that you cannot run turbo_lanczos.x after a pw.x run with occupations='smearing'. Use occupations='fixed' instead. HTH Giuseppe On Sunday, January 15, 2017 08:19:19 PM Nasim Ha wrote: > Dear all > > i tried running turbo_lanczos.x ,but there is this error " >

Re: [Pw_forum] odd number of electrons and magnetization

Maybe it is worth providing: i) output file, to have a look to the results ; ii) full input file, to understand whether there is some input-related issue; iii) what are the experimental results you expect to reproduce with QE. Based on the only information included in your message, it can be

[Pw_forum] cppp.x

Dear all, When I try to run cppp.x, the error warned like this ** At line 302 of file fpmdpp.f90 (unit = 11) Fortran runtime error: Cannot open file '/home/Desktop/tmp/cp.cel': No such file or director

[Pw_forum] odd number of electrons and magnetization

Dear QE users, The total magnetization of the system consist of one fluorine adatom on the graphene sheet in a 3 by 3 supercell obtained by both PBE and PBE0 is nearly zero. No fix magnetization imposed to system, in spite of the odd number of electrons, and let it to be determined during the