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<pre class="gmail-western">Dear QE users,

I am a PhD student who is new to QE. I got some questions when I did some
simple test calculations on material Cu2O.

First, my input file for "vc-relax" calculation is:

&&CONTROL<br>    calculation   = "vc-relax"<br>    forc_conv_thr =  1.00000e-03<br>    max_seconds   =  1.72800e+05<br>    nstep         = 100<br>    outdir        = "./"<br>    prefix        = "cu2o"<br>    pseudo_dir    = "./"<br>    restart_mode  = "from_scratch"<br>    title         = "cu2o.rx(Optimize)"<br>    wf_collect    = .TRUE.<br>    wfcdir        = "./"<br>/<br><br>&SYSTEM<br>    a                         =  4.28781e+00<br>    degauss                   =  1.00000e-02<br>    ecutrho                   =  4.25000e+02<br>    ecutwfc                   =  3.50000e+01<br>    ibrav                     = 0<br>    nat                       = 6<br>    nspin                     = 2<br>    ntyp                      = 2<br>    occupations               = "smearing"<br>    smearing                  = "gaussian"<br>    starting_magnetization(1) =  2.00000e-01<br>    starting_magnetization(2) =  0.00000e+00<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-06<br>    electron_maxstep = 200<br>    mixing_beta      =  4.00000e-01<br>    startingpot      = "atomic"<br>    startingwfc      = "atomic+random"<br>/<br><br>&IONS<br>    ion_dynamics = "bfgs"<br>/<br><br>&CELL<br>    cell_dofree    = "all"<br>    cell_dynamics  = "bfgs"<br>    press_conv_thr =  5.00000e-01<br>/<br><br>K_POINTS {automatic}<br> 3  3  3  0 0 0<br><br>CELL_PARAMETERS {alat}<br>  1.000000   0.000000   0.000000<br>  0.000000   1.000000   0.000000<br>  0.000000   0.000000   1.000000<br><br>ATOMIC_SPECIES<br>Cu     63.54600  Cu.pbe-kjpaw.UPF<br>O      15.99940  O.pbe-kjpaw.UPF<br><br>ATOMIC_POSITIONS {alat}<br>Cu      0.250000   0.250000   0.750000<br>Cu      0.750000   0.250000   0.250000<br>Cu      0.250000   0.750000   0.250000<br>Cu      0.750000   0.750000   0.750000<br>O       0.500000   0.500000   0.500000<br>O       0.000000   0.000000   0.000000<br><br>Then I did the "relax" with the same input file and it runs fine but for the 'vc-relax' calculation it displaced the capture below after several running. attached is the vc-relax out file l<br>   lsda relaxation :  a final configuration with zero<br>     absolute magnetization has been found<br>     the program is checking if it is really the minimum energy structure<br>     by performing a new scf iteration without any "electronic" history<br><br>     Initial potential from superposition of free atoms<br><br>     starting charge   55.99891, renormalised to   56.00000<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine diropn (10):<br>     can't open a connected unit<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>--------------------------------------------------------------------------<br>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD <br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br>-------------------------------------------------------------. <br>Does anyone know the reason that can cause this kind of error?

Thank you very much in advance.

Best regards,
Ibrahim ismail Idowu<br></pre><pre class="gmail-western">Ph.D student<br></pre><pre class="gmail-western">Ahmadu Bello University, Zaria, Nigeria. <br></pre><h1 class="gmail-western" style="font-family:"Liberation Sans",sans-serif;font-size:18pt;margin-bottom:0.08in">
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