Dear QE developers and user:<br>I am using QE 4.3, now, and met a problem about vc-relax calculation.<br>I tried to do vc-relax on Gamma-Fe (FCC structure), however, after finishing "<font color="#00ffff">BFGS Geometry Optimization</font>" and running  "<font color="#00ffff">A final scf calculation at the relaxed structure" to "number of k points=    84  Methfessel-Paxton smearing.......</font>", pw.x program suddenly stopped with the error:<br> "<font color="#ff0000">rank 1 in job 5 ZrGe-RHEL6Server_48502   caused collective abort of all ranks<br>  exit status of rank 1: killed by signal 9</font> " in output file and:<br>"<font color="#ff0000">application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1</font>" in terminate when it displayed the 56th k-point "<font color="#00ffff">k(   56) = (  -0.2294673   0.5354236  -0.0764891), wk =   0.0436959</font>" in output file.<br>---------------------Software Environment----------------------------<br>My system is Red Hat Enterprise Linux 6 Server, the software environment lists here:<br>MPI: MPICH2,<br>FFT: FFTW 3.2.2<br>FC: gfortran<br>C: gcc<br>MPI-FC: mpif90<br>----------------------Hardware Environment---------------------------<br>CPU: Athlon2 x2 245 2.9GHz Dual-core<br>RAM: DDR2 800MHz 2*2GB<br>HDD: Hitachi, with an empty space of 8.8GB<br>----------------------input file for vc-relax----------------------------<br> &CONTROL<br>                 calculation = 'vc-relax' ,<br>                restart_mode = 'from_scratch' ,<br>                  wf_collect = .false. ,<br>                      outdir = '$TempDIR/' ,<br>                  pseudo_dir = '$PPDIR/' ,<br>                      prefix = 'Fe' ,<br>                     disk_io = 'default' ,<br>                   verbosity = 'default' ,<br>                       nstep = 150 ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br>                     tefield = .false. ,<br>                    dipfield = .false. ,<br>                    lelfield = .false. ,<br>                      lberry = .false. ,<br> /<br> &SYSTEM<br>                       ibrav = 2,<br>                   celldm(1) = 6.481760142 ,<br>                         nat = 1,<br>                        ntyp = 1,<br>                     ecutwfc = 42.26170535 ,<br>                     ecutrho = 422.6170535 ,<br>                 occupations = 'smearing' ,<br>                    smearing = 'mp' ,<br>                     degauss = 0.015 ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0D-8 ,<br>            electron_maxstep = 150,<br>                 startingpot = 'atomic' ,<br>                 startingwfc = 'atomic+random' ,<br>                 mixing_mode = 'plain' ,<br>             diagonalization = 'david' ,<br>              diago_full_acc = .false. ,<br>                         tqr = .false. ,<br> /<br> &IONS<br>                       ion_dynamics = 'bfgs' ,<br>                      ion_positions = 'from_input' ,<br>                        phase_space = 'full' ,<br>                  pot_extrapolation = 'second_order' ,<br>                  wfc_extrapolation = 'second_order' ,<br> /<br> &CELL<br>                      cell_dynamics = 'bfgs' ,<br> /<br>ATOMIC_SPECIES<br>    Fe   55.84   Fe.pbe-sp-van_ak.UPF<br>ATOMIC_POSITIONS crystal <br>    Fe   0.000000   0.000000   0.000000       <br>K_POINTS automatic <br>  13 13 13   0 0 0 <br>----------------------------------------------------------------------<br>P.S.: I have not found this problem in both of QE 4.2 and 4.2.1, which was in the same computer and software environment. What should I do to overcome this problem?<br>Looking forward to your reply and help, thanks very much.<br>        
<br><br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>        
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