Matplotlib created a temporary config/cache directory at /tmp/matplotlib-rfcc2tem because the default path (/var/www/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. /usr/lib/python3/dist-packages/ase/utils/__init__.py:62: FutureWarning: Please use atoms.cell.reciprocal() warnings.warn(warning) INFO: Creating lattice/cell object from /var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/CrSBr.cif INFO: supercell = [2 2 2] INFO: kpoints = [3 3 3] INFO: kpts_density= 1296 INFO: directory = /var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/ INFO: Br2Cr2S2 Bravais lattive: ORC(a=3.54046, b=4.75547, c=8.39404); Spacegroup: P m m n (59) INFO: Creating calculator QUANTUMESPRESSO -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 6 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- [re-grades-02:2465709] 7 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:2465709] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- [re-grades-02:2465739] 7 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:2465739] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- [re-grades-02:2465769] 7 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:2465769] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages INFO: Starting computations in file:///var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/ [Thu Aug 31 14:56:50 2023] INFO: Computing ground state. -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- [re-grades-02:2465804] 7 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:2465804] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages INFO: Computing electronic density of states. WARNING: ERROR Computing the eDOS. Ignoring. Calculator "espresso" failed with command "/usr/bin/mpirun -np 8 /usr/bin/pw.x -in Br2Cr2S2.pwi > Br2Cr2S2.pwo" failed in /home/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647 with error code 1 -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- [re-grades-02:2465835] 7 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:2465835] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages INFO: Computing electronic band structure along BZ path. WARNING: ERROR Computing the band structure along BZ path. Ignoring. Calculator "espresso" failed with command "/usr/bin/mpirun -np 8 /usr/bin/pw.x -in Br2Cr2S2.pwi > Br2Cr2S2.pwo" failed in /home/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647 with error code 1 -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- [re-grades-02:2465865] 7 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:2465865] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages INFO: Computing electronic band structure 3D grid. WARNING: ERROR Computing the band structure (3D Monkhorst Pack). Ignoring. Calculator "espresso" failed with command "/usr/bin/mpirun -np 8 /usr/bin/pw.x -in Br2Cr2S2.pwi > Br2Cr2S2.pwo" failed in /home/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647 with error code 1 INFO: Saving results into file:///var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/ [Thu Aug 31 14:56:59 2023]