[Pw_forum] Query during VC-relax calculation

[nirav msc]

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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