Sir,I am getting MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1.when i try to do dos calculation. scf run is quite ok unfortunately after doing scf.in run, while doing dos calculation
mcv@mcv-ThinkPad-T410:~/qe-6.1/ZnO$ dos.x dos.in insteadmcv@mcv-ThinkPad-T410:~/qe-6.1/ZnO$ dos.x <dos.in then mpi process started but nothing was done, so i was forced to stop it. after that i am getting problem. &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/mcv/qe-6.1/ZnO/' , wfcdir = '/home/mcv/qe-6.1/ZnO/' , pseudo_dir = '/home/mcv/qe-6.1/pseudo/' , prefix = 'ZnO' , disk_io = 'high' , verbosity = 'high' , / &SYSTEM ibrav = 4, celldm(1) = 6.139719, celldm(3) = 1.60265, nat = 4, ntyp = 2, ecutwfc = 40 , ecutrho = 160 , nbnd = 26, tot_charge = 0.000000, occupations = 'smearing' , degauss = 0.01 , smearing = 'fermi-dirac' , / &ELECTRONS conv_thr = 1.D-10 , mixing_mode = 'plain' , mixing_beta = 0.01 , diagonalization = 'david' , / ATOMIC_SPECIES Zn 65.38000 Zn.pbesol-nc.UPF O 15.99990 O.pbesol-nc.UPF ATOMIC_POSITIONS crystal Zn 0.000000000 0.000000000 0.000000000 Zn 0.333340000 0.666670000 0.500000000 O 0.000000000 0.000000000 0.345000000 O 0.666670000 0.333340000 0.845000000 K_POINTS automatic 6 6 4 0 0 0 dos.in file &DOS prefix = 'ZnO' , outdir = '/home/mcv/qe-6.0/ZnO' , fildos = 'ZnO.dos' , ngauss = 0 , degauss = 0.02 , DeltaE = 0.05 , Emin = -55.0 , Emax = 55.0 , / The error that i am getting is Program DOS v.6.1 (svn rev. 13369) starts on 11Mar2017 at 16:42:29 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); 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 1 processors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pw_readfile (1): error opening xml data file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- 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. Please guide me in understanding and solving the problem. thanking you Chaitanya Varma MAssociate ProfessorDepartment of PhysicsInstitute of TechnologyGITAM UniversityVisakhapatnamAndhra PradeshIndia
ZnO.scf.in
Description: Binary data
dos.in
Description: Binary data
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