<div>Dear developers,</div><div> </div><div>I have a strange problem with running pw.x using new Hubbard input tags. It is quite strange, because I was able to use it for small cell (to get U values from HP), but when I submit a job with calculated U, the job crashes with messages:</div><div><div><div> Program PWSCF v.7.0 starts on 11May2022 at  6:39:34 </div><div> </div><div>   This program is part of the open-source Quantum ESPRESSO suite</div><div>   for quantum simulation of materials; please cite</div><div>     "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div>     "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div><div>     "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);</div><div>     URL http://www.quantum-espresso.org", </div><div>   in publications or presentations arising from this work. More details at</div><div>   http://www.quantum-espresso.org/quote</div><div> </div><div>   Parallel version (MPI), running on  400 processors</div><div> </div><div>   MPI processes distributed on   10 nodes</div><div>   175714 MiB available memory on the printing compute node when the environment starts</div><div> </div><div>   Reading input from optgeo.in</div><div>malloc(): invalid size (unsorted)</div><div> </div><div>Program received signal SIGABRT: Process abort signal.</div><div><div>acktrace for this error:</div><div>#0  0x2000003bcd8f in ???</div><div>#1  0x2000003bb657 in ???</div><div>#2  0x2000000604a7 in ???</div><div>#3  0x200000803708 in ???</div><div>#4  0x2000007e3bcb in ???</div><div>#5  0x20000084f15b in ???</div><div>#6  0x200000859fc7 in ???</div><div>#7  0x20000085dc33 in ???</div><div>#8  0x20000085fe3f in ???</div><div>#9  0x104c5a3f in __parser_MOD_get_field</div><div>    at /p/home/sergeyl/q-e/Modules/parser.f90:272</div><div>#10  0x103fbf03 in card_hubbard</div><div>    at /p/home/sergeyl/q-e/Modules/read_cards.f90:2188</div><div>#11  0x1040778f in __read_cards_module_MOD_read_cards</div><div>    at /p/home/sergeyl/q-e/Modules/read_cards.f90:220</div><div>#12  0x103693eb in __read_input_MOD_read_input_file</div><div>    at /p/home/sergeyl/q-e/Modules/read_input.f90:67</div><div>#13  0x10006f23 in pwscf</div><div>    at /p/home/sergeyl/q-e/PW/src/pwscf.f90:84</div><div>#14  0x10006c33 in main</div><div>    at /p/home/sergeyl/q-e/PW/src/pwscf.f90:40</div><div>#0  0x2000003bcd8f in ???</div><div> </div><div> </div><div>Input file is here:</div><div> </div><div><div><div>&CONTROL</div><div> calculation = 'vc-relax'</div><div> etot_conv_thr =  1.4000000000d-06</div><div> forc_conv_thr =  1.0000000000d-04</div><div> outdir = './out/'</div><div> prefix = 'VSE2L'</div><div> tprnfor = .true.</div><div> tstress = .true.</div><div> verbosity = 'low'</div><div>/</div><div>&SYSTEM</div><div> degauss =  0.01</div><div> ecutrho =  320.0</div><div> ecutwfc =   40.0</div><div> ibrav = 0</div><div> nat = 96</div><div> nosym = .false.</div><div> nspin = 2</div><div> ntyp  = 2</div><div> occupations = 'smearing'</div><div> smearing = 'cold'</div><div> starting_magnetization(1) =  0.8</div><div> starting_magnetization(2) =  0.1</div><div>/</div><div>&ELECTRONS</div><div> conv_thr      =  1.0d-8</div><div> electron_maxstep  = 80</div><div> scf_must_converge = .false.</div><div> mixing_beta    =  0.1</div><div> startingpot    = 'file'  </div><div> mixing_mode = 'local-TF'</div><div>/</div><div> </div><div>&ions</div><div> ion_dynamics = 'bfgs'</div><div>/</div><div> </div><div>&cell</div><div> cell_dynamics  = 'bfgs'</div><div> press_conv_thr = 0.5</div><div> cell_dofree   = '2Dxy'</div><div> press      = 0.0</div><div>/</div><div> </div><div>ATOMIC_SPECIES</div><div>V    50.9415 v_pbe_v1.4.uspp.F.UPF</div><div>Se   78.96  Se_pbe_v1.uspp.F.UPF</div><div> </div><div>CELL_PARAMETERS angstrom</div><div>    13.3071203232     0.0000000000     0.0000000000</div><div>    -6.6535601616     11.5243042511     0.0000000000</div><div>    0.0000000000     0.0000000000     30.0000000000</div><div> </div><div>ATOMIC_POSITIONS (crystal)</div><div>Se   0.08333300   0.16666700   0.94599003</div><div>Se   0.08333300   0.41666701   0.94599003</div><div>Se   0.08333300   0.66666698   0.94599003</div><div>Se   0.08333300   0.91666698   0.94599003</div><div>Se   0.33333299   0.16666700   0.94599003</div><div>Se   0.33333299   0.41666701   0.94599003</div><div>Se   0.33333299   0.66666698   0.94599003</div><div>Se   0.33333299   0.91666698   0.94599003</div><div>Se   0.58333302   0.16666700   0.94599003</div><div>Se   0.58333302   0.41666701   0.94599003</div><div>Se   0.58333302   0.66666698   0.94599003</div><div>Se   0.58333302   0.91666698   0.94599003</div><div>Se   0.83333302   0.16666700   0.94599003</div><div>Se   0.83333302   0.41666701   0.94599003</div><div>Se   0.83333302   0.66666698   0.94599003</div><div>Se   0.83333302   0.91666698   0.94599003</div><div>Se   0.16666700   0.08333300   0.05401000</div><div>Se   0.16666700   0.33333299   0.05401000</div><div>Se   0.16666700   0.58333302   0.05401000</div><div>Se   0.16666700   0.83333302   0.05401000</div><div>Se   0.41666701   0.08333300   0.05401000</div><div>Se   0.41666701   0.33333299   0.05401000</div><div>Se   0.41666701   0.58333302   0.05401000</div><div>Se   0.41666701   0.83333302   0.05401000</div><div>Se   0.66666698   0.08333300   0.05401000</div><div>Se   0.66666698   0.33333299   0.05401000</div><div>Se   0.66666698   0.58333302   0.05401000</div><div>Se   0.66666698   0.83333302   0.05401000</div><div>Se   0.91666698   0.08333300   0.05401000</div><div>Se   0.91666698   0.33333299   0.05401000</div><div>Se   0.91666698   0.58333302   0.05401000</div><div>Se   0.91666698   0.83333302   0.05401000</div><div>Se   0.08333300   0.16666700   0.15910000</div><div>Se   0.08333300   0.41666701   0.15910000</div><div>Se   0.08333300   0.66666698   0.15910000</div><div>Se   0.08333300   0.91666698   0.15910000</div><div>Se   0.33333299   0.16666700   0.15910000</div><div>Se   0.33333299   0.41666701   0.15910000</div><div>Se   0.33333299   0.66666698   0.15910000</div><div>Se   0.33333299   0.91666698   0.15910000</div><div>Se   0.58333302   0.16666700   0.15910000</div><div>Se   0.58333302   0.41666701   0.15910000</div><div>Se   0.58333302   0.66666698   0.15910000</div><div>Se   0.58333302   0.91666698   0.15910000</div><div>Se   0.83333302   0.16666700   0.15910000</div><div>Se   0.83333302   0.41666701   0.15910000</div><div>Se   0.83333302   0.66666698   0.15910000</div><div>Se   0.83333302   0.91666698   0.15910000</div><div>Se   0.16666700   0.08333300   0.84090000</div><div>Se   0.16666700   0.33333299   0.84090000</div><div>Se   0.16666700   0.58333302   0.84090000</div><div>Se   0.16666700   0.83333302   0.84090000</div><div>Se   0.41666701   0.08333300   0.84090000</div><div>Se   0.41666701   0.33333299   0.84090000</div><div>Se   0.41666701   0.58333302   0.84090000</div><div>Se   0.41666701   0.83333302   0.84090000</div><div>Se   0.66666698   0.08333300   0.84090000</div><div>Se   0.66666698   0.33333299   0.84090000</div><div>Se   0.66666698   0.58333302   0.84090000</div><div>Se   0.66666698   0.83333302   0.84090000</div><div>Se   0.91666698   0.08333300   0.84090000</div><div>Se   0.91666698   0.33333299   0.84090000</div><div>Se   0.91666698   0.58333302   0.84090000</div><div>Se   0.91666698   0.83333302   0.84090000</div><div>V   0.00000000   0.00000000   0.89345002</div><div>V   0.00000000   0.25000000   0.89345002</div><div>V   0.00000000   0.50000000   0.89345002</div><div>V   0.00000000   0.75000000   0.89345002</div><div>V   0.25000000   0.00000000   0.89345002</div><div>V   0.25000000   0.25000000   0.89345002</div><div>V   0.25000000   0.50000000   0.89345002</div><div>V   0.25000000   0.75000000   0.89345002</div><div>V   0.50000000   0.00000000   0.89345002</div><div>V   0.50000000   0.25000000   0.89345002</div><div>V   0.50000000   0.50000000   0.89345002</div><div>V   0.50000000   0.75000000   0.89345002</div><div>V   0.75000000   0.00000000   0.89345002</div><div>V   0.75000000   0.25000000   0.89345002</div><div>V   0.75000000   0.50000000   0.89345002</div><div>V   0.75000000   0.75000000   0.89345002</div><div>V   0.00000000   0.00000000   0.10655000</div><div>V   0.00000000   0.25000000   0.10655000</div><div>V   0.00000000   0.50000000   0.10655000</div><div>V   0.00000000   0.75000000   0.10655000</div><div>V   0.25000000   0.00000000   0.10655000</div><div>V   0.25000000   0.25000000   0.10655000</div><div>V   0.25000000   0.50000000   0.10655000</div><div>V   0.25000000   0.75000000   0.10655000</div><div>V   0.50000000   0.00000000   0.10655000</div><div>V   0.50000000   0.25000000   0.10655000</div><div>V   0.50000000   0.50000000   0.10655000</div><div>V   0.50000000   0.75000000   0.10655000</div><div>V   0.75000000   0.00000000   0.10655000</div><div>V   0.75000000   0.25000000   0.10655000</div><div>V   0.75000000   0.50000000   0.10655000</div><div>V   0.75000000   0.75000000   0.10655000</div><div> </div><div>K_POINTS  automatic</div><div>2 2 1  0 0 0</div><div> </div><div>HUBBARD {ortho-atomic}</div><div>U V-3d 5.3</div><div> </div><div>It does work if I remove "HUBBARD" card. I cannot see what is wrong. The file was created in linux, so no bad characters. any idea?</div><div> </div><div>thanks,</div><div> Sergey</div></div></div></div></div></div>