Dear Paolo, thank you for your assistant. Apart from the grid which was not uniform, there is something I was doing wrong. In fact, one of the reasons fs.x was not generating the .bxsf file was that I was running it in parallel. After several unsuccessful attempts, I thought about running it in series. When I ran it in series, it has generated that file.
However, this works with qe-6.1 but does not with qe-6.4. The problem with qe-6.4 is not the fs.x program but the nscf calculation which is not generating any output data. The nscf output file is empty, it only contains this: Program PWSCF v.6.4 starts on 1Apr2019 at 4:51:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 24 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 24 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Message from routine input: WARNING: "startingwfc" set to atomic+random may spoil restart Atomic positions and unit cell read from directory: ~/TaAs.save/ I ran the nscf calculation several times (in parallel, in series) but I always got the same empty output file. Very strange!!! I used 9 9 9 0 0 0 for the scf calculation and 27 27 27 0 0 0 (with occupations='tetrahedra') for the nscf calculation. Regards Pacome _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
