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,
&inputgipaw job = 'nmr' prefix = 'mmt' tmp_dir = './' verbosity = 'medium' q_gipaw = 0.01 spline_ps = .true. use_nmr_macroscopic_shape = .true. / command used to run gipaw: mpirun -np 12 gipaw.x -ndiag 1 -i al_nmr.in > al_nmr.out The output of nmr terminates with segmentation fault with the following line written on output file: Restarting from a previous run Resuming from k-point # 1 and q # 0 k-point # 1 of 8 pool # 1 cpu time: 149.6 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) I tried various options like ndiag, ni, nk by looking into previous messages on mailing list, still I was not successful. Can someone provide help me to resolve it. -- Thanks and Regards, Mohan Maruthi
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