QE version? On Mon, Oct 15, 2018 at 1:43 AM Ismail Ibrahim <idowuara...@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. > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
_______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users