<div dir="ltr"><div>The crash is due to a stupid error (a missing argument) in a call to the "errore" routine, but the routine is called because forces with USPP and PAW are not currently implemented with hybrid functionals</div><div><br></div><div>Paolo<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 10, 2019 at 11:53 AM Lukas Razinkovas <<a href="mailto:lukas.razinkovas@ftmc.lt">lukas.razinkovas@ftmc.lt</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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:medium 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:medium 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" target="_blank">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" target="_blank">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>
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