Hey Mariana; - please specify the units of the used k-point mesh in the band structure calculation as illustrated in http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp28088464
- it works with me with choosing k-point mesh as attached snapshot, where GAM= 0 0 0 M = 0.5 0 0 K = 1/3 1/3 0 GAM= 0 0 0 - I think this fortran file do already exist in espresso as PP tool in band.x, you can use it according to http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_BANDS.html it can generate gnuplot ready files also (2 column data points), but be careful, it is in Ry. note: in spin-polarized calculations, the spin down bands file has always the first column by zeros, so, take these values from the correct ones specified in the spin up file. Also, if you prefer xmgrace output, you can use the plot_bands.x PP tool. (maybe I spelled it wrongly, double check) - I do believe that working with the newest versions is always better, try upgrading to 5.2.1 or 5.2.0. Karim Elgammal PhD student Materials and Nanophysics KTH Sweden
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
