Re: [Pw_forum] "scf" calculation with "PBE0" hybrid functional

Dear Narendra, While a PBE calculation requires a single FFT for the density the PBE0 calculation requires N_bands*N_bands FFTs for the co-density. In your case if nspin=1 you would have about 47000 FFTs for a single EXX evaluation. Despite the number of processors, the number of bands might be

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Hi, I worked at the same field, to find out which atoms could be doped with look https://www.researchgate.net/publication/285619763_Doping_graphene_with_a_monovacancy_bonding_and_magnetism You can use faster codes loke SIESTA to find most stable configurations of the molecule on the graphene

[Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear QE experts, I am trying to refine computation of 3-NT adsorption on metal doped graphene using QE. This is according to our previous work http://dx.doi.org/10.1016/j.commatsci.2011.07.045 With the help of Dr. Guido Fratesi, I am exploring molecularpdos.x to find the change of HOMO and

[Pw_forum] segmentation fault with gipaw

Hi all, I want to generate nmr spectrum for a crystal using quantum espresso 5.4 version using gipaw. Intially I performed relaxation calculations for the system and it terminated normally without any errors, then I performed gipaw calculations using the following input, job =

[Pw_forum] problem in spin configuration

Dear All, I am trying to relax CoMnP unit cell using hubbard_U. But from output file it is showing Co is d10. So it is in -1 state. Mn is showing d5 system. So it is in +2 state. But bader charge analysis is showing Co, Mn and P in 0, +1 and -1 state respectively(showing17.1050

Re: [Pw_forum] "q mesh breaks symmetry" error even with q mesh being the same as k mesh

OK, got it... That's why it worked when I chose nr1=nr2=nr3=128 - the code uses the symmetries including translations in this case as nr1=nr3. Similarly I should choose at least nk1=nk3, but as the 1st and the 2nd lattice vectors are nearly the same length I should probably use nk1=nk2=nk3.

Re: [Pw_forum] "q mesh breaks symmetry" error even with q mesh being the same as k mesh

it does not look so much longer than the other to me ... Anyhow the point is that a grid in order to respect the symmetry must transform into itself under symmetry operations and yours does not satisfy this condition for reflexion x -> -x, z -> -z and rotations of pi around z ... unless

Re: [Pw_forum] "scf" calculation with "PBE0" hybrid functional

Dear all I could not complete my last PBE0 "scf" job containing 434 atoms (CNT+Fullerene). The job could not stop but still running without writing any more in the output file. These lines are written in the output 34 hours ago .I have tried it twice but I found same thing.

Re: [Pw_forum] "q mesh breaks symmetry" error even with q mesh being the same as k mesh

Thanks for the suggestion Stefano! Yet, lattice vector 3 is in my cell the largest and correspondingly nk3 must be larger than nk1=nk2, or? That's why I choose 10 10 6 (even if I might have to increase nk3 slightly). Or do I miss something? I meanwhile also played with the cutoff of the wave

[Pw_forum] Problem getting projections and .mmn file

Dear all, I am new to quantum espresso with wannier. I have installed the program and then run all the example. Now I want to calculate MLWF for FeO for that I have given the input as # Wannier90 to get nnkp cat > feo.win << EOF #num_bands = 20 num_wann= 11 num_iter= 20

[Pw_forum] Error in routine check_tempdir

Dear all, I have compiled QE 5.4.0 through gfortran (4.6.2) and gcc (4.6.2) under MinGW of Windows 7 (32-bit). However, when I run the pw.exe, it gives an error as the blue information. Even reading the input files successfully run before, the same error occurred. It seems the program can