[QE-users] Error in routine diropn (10): can't open a connected unit

[Ismail Ibrahim]

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
    calculation   = "vc-relax"
    forc_conv_thr =  1.00000e-03
    max_seconds   =  1.72800e+05
    nstep         = 100
    outdir        = "./"
    prefix        = "cu2o"
    pseudo_dir    = "./"
    restart_mode  = "from_scratch"
    title         = "cu2o.rx(Optimize)"
    wf_collect    = .TRUE.
    wfcdir        = "./"
/

&SYSTEM
    a                         =  4.28781e+00
    degauss                   =  1.00000e-02
    ecutrho                   =  4.25000e+02
    ecutwfc                   =  3.50000e+01
    ibrav                     = 0
    nat                       = 6
    nspin                     = 2
    ntyp                      = 2
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.00000e-01
    starting_magnetization(2) =  0.00000e+00
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&IONS
    ion_dynamics = "bfgs"
/

&CELL
    cell_dofree    = "all"
    cell_dynamics  = "bfgs"
    press_conv_thr =  5.00000e-01
/

K_POINTS {automatic}
 3  3  3  0 0 0

CELL_PARAMETERS {alat}
  1.000000   0.000000   0.000000
  0.000000   1.000000   0.000000
  0.000000   0.000000   1.000000

ATOMIC_SPECIES
Cu     63.54600  Cu.pbe-kjpaw.UPF
O      15.99940  O.pbe-kjpaw.UPF

ATOMIC_POSITIONS {alat}
Cu      0.250000   0.250000   0.750000
Cu      0.750000   0.250000   0.250000
Cu      0.250000   0.750000   0.250000
Cu      0.750000   0.750000   0.750000
O       0.500000   0.500000   0.500000
O       0.000000   0.000000   0.000000

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
   lsda relaxation :  a final configuration with zero
     absolute magnetization has been found
     the program is checking if it is really the minimum energy structure
     by performing a new scf iteration without any "electronic" history

     Initial potential from superposition of free atoms

     starting charge   55.99891, renormalised to   56.00000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine diropn (10):
     can't open a connected unit
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
-------------------------------------------------------------.
Does anyone know the reason that can cause this kind of error?

Thank you very much in advance.

Best regards,
Ibrahim ismail Idowu

Ph.D student

Ahmadu Bello University, Zaria, Nigeria.
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