Dear QE users and Developers, I am finding the problem during the vc-relax calculation of my material. vc-relax calculation is going to hang after generating total energy for few number of iterations and then after no further progress is observed in output file of the calculation; while the output of "top" command shows the running of all the 4 processors (means no termination of the given job).
I did not get any error during the given job. I am using 5.0.2 version of espresso and I am running my calculation by using below command mpirun -np 4 pw.x -in FeNi.vcr.in> FeNi.vcr.out Anyone kindly suggest the solution or suggestions for the same? Your help will be highly appreciated. For your reference input file is given below. &control calculation = 'vc-relax' restart_mode = 'from_scratch' , prefix='FeNi', outdir='/tmp/' , pseudo_dir = '/usr/share/espresso/pseudo/', disk_io = 'default' , verbosity = 'default' , nstep=300 etot_conv_thr=1.0E-5 forc_conv_thr=1.0D-4 iprint = 10 tstress = .true. , tprnfor = .true. , max_seconds=120000 dt=20 / &system ibrav=0, nat=2, ntyp= 2, ecutwfc= 50, ecutrho=500 occupations='smearing', smearing='m-v', degauss=0.01, nspin =2 starting_magnetization(1)=0.1, starting_magnetization(2)=0.1 lda_plus_u=.false. / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.1 conv_thr = 1.0d-5 electron_maxstep=200 / &ions / &cell cell_dynamics='damp-w' press=0 wmass=0.0070 / CELL_PARAMETERS Hexagonal 13.000 0.0000 0.0000 0.0000 13.000 0.0000 0.0000 0.0000 18.382 ATOMIC_SPECIES Fe 1 Fe.pbe-nd-rrkjus.UPF Ni 1 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS alat Fe 0.0 0.0 0.0 Ni 0.5 0.5 0.5 K_POINTS automatic 4 4 4 1 1 1 Thanks Nirav Pandya, Ph.D. student India
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