<div dir="ltr"><div dir="ltr"><div dir="ltr">Dear QE users and developers,<div><br></div><div>I have read about Adaptively Compressed Exchange Operator (ACE) approach to hybrid </div><div>functionals and that it is implemented in PWSCF code. This motivates transition from VASP </div><div>to QE code for our research calculations. We are working with crystal defects and are interested in modeling excited states.</div><div><br></div><div>However it seems that only "scf" calculations are possible. Is it right?</div><div>I have tried "vc-relax" and "relax" calculations and it failed.</div><div><br></div><div><b>Input file:</b></div><div><br></div></div><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"><div dir="ltr"><div><div> &CONTROL</div><div>                 calculation = 'vc-relax' ,</div><div>                restart_mode = 'from_scratch' ,</div><div>                      outdir = 'tmp' ,</div><div>                  pseudo_dir = '../../psps/' ,</div><div>                      prefix = 'diamond' ,</div><div>                   verbosity = 'high'</div><div> /</div><div> &SYSTEM</div><div>                       ibrav = 1,</div><div>                   celldm(1) = 6.755024314,</div><div>                         nat = 8,</div><div>                        ntyp = 1,</div><div>                     ecutwfc = 45 ,</div><div>                     ecutrho = 350 ,</div><div>                   input_dft = HSE06,</div><div><span style="white-space:pre-wrap">            </span>   nqx1 = 4, nqx2 = 4, nqx3 = 4</div><div> /</div><div> &ELECTRONS</div><div>             diagonalization = 'david' ,</div><div> /</div><div> &IONS</div><div> /</div><div> &CELL</div><div> / </div><div>ATOMIC_SPECIES</div><div>    C   12.01070  C.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS alat </div><div>    C      0.000000000    0.000000000    0.000000000    </div><div>    C      0.500000000    0.500000000    0.000000000    </div><div>    C      0.000000000    0.500000000    0.500000000    </div><div>    C      0.500000000    0.000000000    0.500000000    </div><div>    C      0.250000000    0.250000000    0.250000000    </div><div>    C      0.750000000    0.750000000    0.250000000    </div><div>    C      0.750000000    0.250000000    0.750000000    </div><div>    C      0.250000000    0.750000000    0.750000000</div><div>K_POINTS automatic </div><div>  4 4 4   0 0 0 </div></div></div></blockquote><br></div><div><b>gives error:</b></div><div><br></div><div><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"><div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image              PC                Routine            Line        Source             </div><div>pw.x               0000000000D0C1D3  Unknown               Unknown  Unknown</div><div>libpthread-2.17.s  00007F9B508AF5D0  Unknown               Unknown  Unknown</div><div>pw.x               0000000000B9ED47  errore_                    10  error_handler.f90</div><div>pw.x               00000000005A8E2F  setup_                    137  setup.f90</div><div>pw.x               0000000000579E23  run_pwscf_                 99  run_pwscf.f90</div><div>pw.x               000000000040AA85  MAIN__                     98  pwscf.f90</div><div>pw.x               000000000040A8E2  Unknown               Unknown  Unknown</div><div><a href="http://libc-2.17.so">libc-2.17.so</a>       00007F9B501F33D5  __libc_start_main     Unknown  Unknown</div><div>pw.x               000000000040A7E9  Unknown               Unknown  Unknown</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image              PC                Routine            Line        Source             </div><div>pw.x               0000000000D0C1D3  Unknown               Unknown  Unknown</div><div>libpthread-2.17.s  00007F08180CB5D0  Unknown               Unknown  Unknown</div><div>pw.x               0000000000B9ED47  errore_                    10  error_handler.f90</div><div>pw.x               00000000005A8E2F  setup_                    137  setup.f90</div><div>pw.x               0000000000579E23  run_pwscf_                 99  run_pwscf.f90</div><div>pw.x               000000000040AA85  MAIN__                     98  pwscf.f90</div><div>pw.x               000000000040A8E2  Unknown               Unknown  Unknown</div><div><a href="http://libc-2.17.so">libc-2.17.so</a>       00007F0817A0F3D5  __libc_start_main     Unknown  Unknown</div><div>pw.x               000000000040A7E9  Unknown               Unknown  Unknown</div></div><div><br></div></blockquote>What are the main reasons for this error/behavior? Is it possible to enable this functionality?</div><div><br></div><div>Another side question is: is is possible to use constrained orbital calculations (delta SCF) with hybrids?</div><div><br></div><div><br></div><div>Lukas</div></div>