[Pw_forum] Query during VC-relax calculation
nirav_physics85 at yahoo.com
Fri Nov 6 15:37:42 CET 2015
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.
calculation = 'vc-relax'
restart_mode = 'from_scratch' , prefix='FeNi',
pseudo_dir = '/usr/share/espresso/pseudo/',
disk_io = 'default' ,
verbosity = 'default' ,
iprint = 10
tstress = .true. ,
tprnfor = .true. ,
ibrav=0, nat=2, ntyp= 2,
ecutwfc= 50, ecutrho=500
occupations='smearing', smearing='m-v', degauss=0.01,
mixing_mode = 'plain'
mixing_beta = 0.1
conv_thr = 1.0d-5
13.000 0.0000 0.0000
0.0000 13.000 0.0000
0.0000 0.0000 18.382
Fe 1 Fe.pbe-nd-rrkjus.UPF
Ni 1 Ni.pbe-nd-rrkjus.UPF
Fe 0.0 0.0 0.0
Ni 0.5 0.5 0.5
4 4 4 1 1 1
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