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

[Paolo Giannozzi]

QE version?

On Mon, Oct 15, 2018 at 1:43 AM Ismail Ibrahim <idowuaraba6 at gmail.com>
wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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