<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear QE developers,<div class=""><br class=""></div><div class="">It seems like there is a bug in quantum espresso 6.1 for the following combination: (1) hybrid functional + (2) gamma-trick + (3) spin polarization + (4) npool of 2.</div><div class=""><br class=""></div><div class="">With this combination, the calculation crashes right after the first PBE calculation. I haven’t tested the (3) and (4) parts thoroughly, but the problem goes away if I turn off the gamma-trick. </div><div class=""><br class=""></div><div class="">The calculations have been done using a local linux cluster at the University of Chicago compiled with mkl and intelmpi.</div><div class=""><br class=""></div><div class="">The following is two examples to reproduce the error.</div><div class=""><br class=""></div><div class=""><b class="">1. SrTiO3: 5-atom cubic unit cell.</b></div><div class=""><br class=""></div><div class=""><div class="">&CONTROL</div><div class="">calculation = 'scf'</div><div class="">restart_mode = 'from_scratch'</div><div class="">prefix = 'SrTiO3'</div><div class="">pseudo_dir = '/home/hseo/Quantum_Espresso/Pseudo/ONCV/UPF/'</div><div class="">outdir = './out/'</div><div class="">wf_collect = .true.</div><div class="">tprnfor = .true.</div><div class="">verbosity = 'high'</div><div class="">/</div><div class="">&SYSTEM</div><div class="">ibrav = 0, celldm(1) = 1.889726164</div><div class="">nat = 5</div><div class="">ntyp = 3</div><div class="">ecutwfc = 80</div><div class="">nosym = .FALSE.</div><div class="">occupations = ‘from_input'</div><div class="">nspin = 2</div><div class="">nbnd = 24</div><div class="">input_dft = 'pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,</div><div class="">exx_fraction = 0.25</div><div class="">exxdiv_treatment = 'gygi-baldereschi'</div><div class="">ecutfock = 160</div><div class="">/</div><div class="">&ELECTRONS</div><div class="">electron_maxstep = 400</div><div class="">conv_thr = 1.0d-6</div><div class="">mixing_mode = 'plain'</div><div class="">mixing_beta = 0.7</div><div class="">diagonalization = 'david'</div><div class="">startingpot = 'atomic'</div><div class="">startingwfc = 'atomic+random'</div><div class="">/</div><div class="">ATOMIC_SPECIES</div><div class="">Sr 87.6200 Sr_ONCV_PBE-1.0.upf</div><div class="">Ti 47.8670 Ti_ONCV_PBE-1.0.upf</div><div class="">O 13.6181 O_ONCV_PBE-1.0.upf</div><div class="">CELL_PARAMETERS alat</div><div class="">3.9 0.000000000 0.000000000</div><div class="">0.0000000000 3.9 0.000000000</div><div class="">0.0000000000 0.000000000 3.9</div><div class="">K_POINTS gamma</div><div class="">OCCUPATIONS</div><div class=""> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</div><div class=""> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</div><div class=""> 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000</div><div class=""> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</div><div class=""> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</div><div class=""> 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000</div><div class="">ATOMIC_POSITIONS (crystal)</div><div class="">Sr 0.000000 0.000000 0.000000</div><div class="">Ti 0.500000 0.500000 0.500000</div><div class="">O 0.500000 0.000000 0.500000</div><div class="">O 0.500000 0.500000 0.000000</div><div class="">O 0.000000 0.500000 0.500000</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><b class="">2. Divacancy defects in 4H-SiC</b></div><div class=""><br class=""></div><div class=""><div class="">&CONTROL</div><div class="">calculation = 'scf'</div><div class="">restart_mode = 'from_scratch'</div><div class="">prefix = 'SiC'</div><div class="">pseudo_dir = '/home/hseo/Quantum_Espresso/Pseudo/ONCV/UPF/'</div><div class="">outdir = './out/'</div><div class="">wf_collect = .TRUE.</div><div class="">tprnfor = .TRUE.</div><div class="">verbosity = 'high'</div><div class="">/</div><div class="">&SYSTEM</div><div class="">ibrav = 0, celldm(1) = 1.889726164</div><div class="">nat = 94</div><div class="">ntyp = 4</div><div class="">ecutwfc = 75</div><div class="">!nosym = .FALSE.</div><div class="">input_dft = 'pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,</div><div class="">exx_fraction = 0.1522</div><div class="">exxdiv_treatment = 'gygi-baldereschi'</div><div class="">ecutfock = 150</div><div class="">occupations = 'fixed'</div><div class="">tot_charge = 0</div><div class="">nspin = 2</div><div class="">tot_magnetization = 2.0</div><div class="">nbnd = 220</div><div class="">/</div><div class="">&ELECTRONS</div><div class="">electron_maxstep = 600</div><div class="">conv_thr = 1.0d-6</div><div class="">mixing_mode = 'plain'</div><div class="">mixing_beta = 0.7</div><div class="">diagonalization = 'david'</div><div class="">/</div><div class="">ATOMIC_SPECIES</div><div class="">SI 28.0855 Si_ONCV_PBE-1.1.upf</div><div class="">C 12.0107 C_ONCV_PBE-1.0.upf</div><div class="">Si 28.0855 Si_ONCV_PBE-1.1.upf</div><div class="">c 12.0107 C_ONCV_PBE-1.0.upf</div><div class="">CELL_PARAMETERS alat</div><div class="">9.262424249 0.000000000 0.000000000</div><div class="">0.000000000 10.69532627 0.000000000</div><div class="">0.000000000 0.000000000 10.08881286</div><div class="">K_POINTS gamma</div><div class="">ATOMIC_POSITIONS (crystal)</div><div class="">SI 0.000000000 0.000124178 0.000702724</div><div class="">SI 0.000000000 0.500102753 0.001133587</div><div class="">SI 0.333611965 -0.000436038 0.000922934</div><div class="">SI 0.334638309 0.500691089 0.001884120</div><div class="">SI 0.666388035 -0.000436038 0.000922934</div><div class="">SI 0.665361691 0.500691089 0.001884120</div><div class="">SI 0.166877869 0.250525229 0.000882846</div><div class="">SI 0.166831391 0.749906358 0.000846064</div><div class="">SI 0.500000000 0.250003549 0.000766964</div><div class="">SI 0.500000000 0.748696359 0.002126364</div><div class="">SI 0.833122131 0.250525229 0.000882846</div><div class="">SI 0.833168609 0.749906358 0.000846064</div><div class="">SI 0.000000000 0.000682516 0.500619609</div><div class="">SI 0.000000000 0.499361842 0.500435742</div><div class="">SI 0.334148901 -0.000724078 0.500484174</div><div class="">SI 0.665851099 -0.000724078 0.500484174</div><div class="">SI 0.167060791 0.250634939 0.500429611</div><div class="">SI 0.166103683 0.750398290 0.501116999</div><div class="">SI 0.500000000 0.249350728 0.501031085</div><div class="">SI 0.832939209 0.250634939 0.500429611</div><div class="">SI 0.833896317 0.750398290 0.501116999</div><div class="">SI 0.166647701 0.083351574 0.249862110</div><div class="">SI 0.169464599 0.583962130 0.249191958</div><div class="">SI 0.500000000 0.082576453 0.249707308</div><div class="">SI 0.833352299 0.083351574 0.249862110</div><div class="">SI 0.830535401 0.583962130 0.249191958</div><div class="">SI 0.000000000 0.334153622 0.249534433</div><div class="">SI 0.000000000 0.833233188 0.249917616</div><div class="">SI 0.335248397 0.335027706 0.249268766</div><div class="">SI 0.334435435 0.830837286 0.249233808</div><div class="">SI 0.664751603 0.335027706 0.249268766</div><div class="">SI 0.665564565 0.830837286 0.249233808</div><div class="">SI 0.000000000 0.166885638 0.750867675</div><div class="">SI 0.000000000 0.666873687 0.751221960</div><div class="">SI 0.333328800 0.166403846 0.751005507</div><div class="">SI 0.332665484 0.667080221 0.752275798</div><div class="">SI 0.666671200 0.166403846 0.751005507</div><div class="">SI 0.667334516 0.667080221 0.752275798</div><div class="">SI 0.165978706 0.416410857 0.750772538</div><div class="">SI 0.166520786 0.916793892 0.751050285</div><div class="">SI 0.500000000 0.415917582 0.752161749</div><div class="">SI 0.500000000 0.917230378 0.750826163</div><div class="">SI 0.834021294 0.416410857 0.750772538</div><div class="">SI 0.833479214 0.916793892 0.751050285</div><div class="">C 0.000000000 -0.000155093 0.188251811</div><div class="">C 0.000000000 0.501216912 0.189060636</div><div class="">C 0.332582885 -0.000098279 0.188612254</div><div class="">C 0.667417115 -0.000098279 0.188612254</div><div class="">C 0.166668064 0.249739014 0.188648821</div><div class="">C 0.166227868 0.750384658 0.188084126</div><div class="">C 0.500000000 0.249073268 0.188092335</div><div class="">C 0.833331936 0.249739014 0.188648821</div><div class="">C 0.833772132 0.750384658 0.188084126</div><div class="">C 0.000000000 0.000275527 0.688052668</div><div class="">C 0.000000000 0.500368856 0.687242995</div><div class="">C 0.333286706 -0.000363926 0.687609443</div><div class="">C 0.334307348 0.500558466 0.688686137</div><div class="">C 0.666713294 -0.000363926 0.687609443</div><div class="">C 0.665692652 0.500558466 0.688686137</div><div class="">C 0.166987596 0.250149842 0.687564852</div><div class="">C 0.166569664 0.750096541 0.688182223</div><div class="">C 0.500000000 0.249774654 0.688119566</div><div class="">C 0.500000000 0.748911361 0.688711039</div><div class="">C 0.833012404 0.250149842 0.687564852</div><div class="">C 0.833430336 0.750096541 0.688182223</div><div class="">C 0.167629661 0.083321649 0.438454910</div><div class="">C 0.169028602 0.584426225 0.438343182</div><div class="">C 0.500000000 0.082847247 0.438479533</div><div class="">C 0.832370339 0.083321649 0.438454910</div><div class="">C 0.830971398 0.584426225 0.438343182</div><div class="">C 0.000000000 0.333397452 0.438396905</div><div class="">C 0.000000000 0.833754984 0.438664541</div><div class="">C 0.336108895 0.335449207 0.438353191</div><div class="">C 0.334067257 0.830045778 0.438368398</div><div class="">C 0.663891105 0.335449207 0.438353191</div><div class="">C 0.665932743 0.830045778 0.438368398</div><div class="">C 0.000000000 0.166902705 0.938821409</div><div class="">C 0.000000000 0.666759892 0.938775792</div><div class="">C 0.333240690 0.166485812 0.938795233</div><div class="">C 0.333207067 0.666758010 0.938536466</div><div class="">C 0.666759310 0.166485812 0.938795233</div><div class="">C 0.666792933 0.666758010 0.938536466</div><div class="">C 0.166586305 0.416875812 0.937647274</div><div class="">C 0.166623421 0.916688530 0.938766695</div><div class="">C 0.500000000 0.416459195 0.938501910</div><div class="">C 0.500000000 0.916605037 0.937603231</div><div class="">C 0.833413695 0.416875812 0.937647274</div><div class="">C 0.833376579 0.916688530 0.938766695</div><div class="">Si 0.332148161 0.499695149 0.503809749</div><div class="">Si 0.500000000 0.750255231 0.503715732</div><div class="">Si 0.667851839 0.499695149 0.503809749</div><div class="">c 0.322480428 0.494428143 0.183482375</div><div class="">c 0.677519572 0.494428143 0.183482375</div><div class="">c 0.500000000 0.760692435 0.183511224</div></div><div class=""><br class=""></div><div class="">Thank you</div><div class=""><br class=""></div><div class="">Best,</div><div class="">Hosung Seo</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div></body></html>