Dear QE users: I am a newbie in GW calculations, and i need to improve the band gap with this type of calculation I have done a GW calculation for a 2x2x2 supercell of Cu2O material. I use a GGA functional for the scf calculation with a k points grid, then a nscf calculation to take the wfc for the gamma point to do the GW calculation. First the wstat calculation with 256 number of pdep eigenpotentials (its the first aproximation for the GW expansion) finished without problems, then the wfreq calculation for 11 states , the Valence Band Maximum (at gamma point) and 5 bottom and 5 over it. In this calculation, the cluster report inform (runpw6.1-impi5.0.3-intel15.0.1-dfti.job.e13139803):
forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source wfreq.x 0000000003EBABD1 Unknown Unknown Unknown wfreq.x 0000000003EB9327 Unknown Unknown Unknown wfreq.x 0000000003E69E04 Unknown Unknown Unknown wfreq.x 0000000003E69C16 Unknown Unknown Unknown wfreq.x 0000000003DFBD26 Unknown Unknown Unknown wfreq.x 0000000003E04BCD Unknown Unknown Unknown libpthread.so.0 00002B71366F46D0 Unknown Unknown Unknown wfreq.x 0000000000460302 linsolve_sternhei 99 linsolve_sternheimer_m_wfcts.f90 wfreq.x 000000000041EB9B solve_wfreq_k_ 834 solve_wfreq.f90 wfreq.x 00000000004496D0 MAIN__ 65 wfreq.f90 wfreq.x 0000000000406B2E Unknown Unknown Unknown libc.so.6 00002B7137A45445 Unknown Unknown Unknown wfreq.x 0000000000406A29 Unknown Unknown Unknown the wfreq.out file finish in the W)-Lanczos stage, but does not inform anything. This calculation creates a o-ehf_K00001.tab file, but i do not know if its the converged values or just an intermediated values for the states. the files are in the next dropbox link: https://www.dropbox.com/sh/4hix3fkwgb7i9jl/AADj_EtLQvjbrYZ1SMflp3Q7a?dl=0 I use the QE 6.1 in a cluster with 120 cores and 6 nodes. I use as a probe a little cluster with 1 node and 62 cores and QE 6.1, and the error is the same. Does somebody know what happens and why fix it? Regards
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