<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:16px"><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3827" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4443">Dear QE users and Developers,</span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3831" dir="ltr"><br class="" id="yui_3_16_0_1_1446818863344_13393"><span class="" id="yui_3_16_0_1_1446818863344_13395"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3899" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3898">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). <br class="" id="yui_3_16_0_1_1446818863344_13399"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4129" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3898"><br class="" id="yui_3_16_0_1_1446818863344_13403"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4047" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3898">I did not get any error during the given job. </span><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3898">I am using 5.0.2 version of espresso and I am running my calculation by using below command</span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4059" dir="ltr"><br class="" id="yui_3_16_0_1_1446818863344_13416"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3898"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4141" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3898">mpirun -np 4 pw.x -in FeNi.vcr.in> FeNi.vcr.out</span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4371" dir="ltr"><br class="" id="yui_3_16_0_1_1446818863344_13422"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3898"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4394" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3898">Anyone kindly suggest the solution or suggestions for the same? Your help will be highly appreciated.<br class="" id="yui_3_16_0_1_1446818863344_13427"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3902" dir="ltr"><br class="" id="yui_3_16_0_1_1446818863344_13430"><span class="" id="yui_3_16_0_1_1446818863344_13432"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3915" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4149">For your reference input file is given below.<br></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3655" dir="ltr"><br class="" id="yui_3_16_0_1_1446818863344_13437"><span class="" id="yui_3_16_0_1_1446818863344_13439"></span></div><span id="yiv5088459107yui_3_16_0_1_1446781651177_3789">&control<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3688"> calculation = 'vc-relax'<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3690"></span><div id="yui_3_16_0_1_1446818863344_14430" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789"> restart_mode = 'from_scratch' ,</span></div><div id="yui_3_16_0_1_1446818863344_15616" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789"> </span><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789">prefix='FeNi',<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3694"> outdir='/tmp/' ,<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3696"> pseudo_dir = '/usr/share/espresso/pseudo/',<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3698"> disk_io = 'default' ,<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3700"> verbosity = 'default' ,<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3702"> nstep=300<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3704"> etot_conv_thr=1.0E-5<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3706"> forc_conv_thr=1.0D-4<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3708"> iprint = 10<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3710"> tstress = .true. ,<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3712"> tprnfor = .true. ,<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3714"> max_seconds=120000<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3716"> dt=20<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3718"> /<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3720"> &system<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3722"> ibrav=0, nat=2, ntyp= 2,<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3724"> ecutwfc= 50, ecutrho=500<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3726"> occupations='smearing', smearing='m-v', degauss=0.01,<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3728"> nspin =2<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3730"> starting_magnetization(1)=0.1, starting_magnetization(2)=0.1<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3732"> lda_plus_u=.false.<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3734"> /<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3736"> &electrons</span><br><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789"> diagonalization='david'<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3740"> mixing_mode = 'plain'<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3742"> mixing_beta = 0.1<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3744"> conv_thr = 1.0d-5<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3746"> electron_maxstep=200<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3748"> /<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3750">&ions<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3752">/<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3754">&cell<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3756">cell_dynamics='damp-w'<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3758">press=0<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3760">wmass=0.0070<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3762">/<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3764">CELL_PARAMETERS Hexagonal<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3766">13.000 0.0000 0.0000<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3768">0.0000 13.000 0.0000<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3770">0.0000 0.0000 18.382</span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3804" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789"><br class="" id="yui_3_16_0_1_1446818863344_15643"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3805" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789">ATOMIC_SPECIES<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3774">Fe 1 Fe.pbe-nd-rrkjus.UPF<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3776">Ni 1 Ni.pbe-nd-rrkjus.UPF </span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3806" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789"><br class="" id="yui_3_16_0_1_1446818863344_15651"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3816" dir="ltr"><div id="yui_3_16_0_1_1446818863344_16811" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789">ATOMIC_POSITIONS alat</span><br><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789">Fe 0.0 0.0 0.0 <br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3782">Ni 0.5 0.5 0.5</span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3817" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789"><br class="" id="yui_3_16_0_1_1446818863344_16817"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4306" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789">K_POINTS automatic<br class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3786">4 4 4 1 1 1 </span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4326" dir="ltr"><br class="" id="yui_3_16_0_1_1446818863344_16823"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4338" dir="ltr"><br class="" id="yui_3_16_0_1_1446818863344_16827"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4339" dir="ltr"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789">Thanks <br class="" id="yui_3_16_0_1_1446818863344_16832"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_4364" dir="ltr"><br class="" id="yui_3_16_0_1_1446818863344_16835"><span class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3789"></span></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3612"> </div><div id="yiv5088459107yui_3_16_0_1_1446781651177_3613" class=""><br class="" id="yui_3_16_0_1_1446818863344_16840">Nirav Pandya,
<br class="" id="yui_3_16_0_1_1446818863344_16842"><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3642"><br class="" id="yui_3_16_0_1_1446818863344_16845"></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3800">Ph.D. student</div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3625"><br class="" id="yui_3_16_0_1_1446818863344_16849"></div><div class="" id="yiv5088459107yui_3_16_0_1_1446781651177_3626">India<br class="" id="yui_3_16_0_1_1446818863344_16852"></div></div> <div id="yui_3_16_0_1_1446818863344_16645" class=""><div id="yui_3_16_0_1_1446818863344_16618" class=""><div class="" id="yui_3_16_0_1_1446818863344_16519"><div class="" id="yui_3_16_0_1_1446818863344_16521"><div id="yui_3_16_0_1_1446818863344_16530" class=""><div dir="ltr"> </div></div></div></div></div></div></div><div id="yui_3_16_0_1_1446818863344_13356"> </div><div id="yui_3_16_0_1_1446818863344_13354" class="signature"><br></div></div></body></html>