<div dir="ltr">Hello everyone, <div>I hope this email finds you well. I am currently in the process of conducting SCF calculations utilizing the PBE0 exchange-correlation functional. In my study, I am investigating a system composed of 44 particles exhibiting hexagonal symmetry. Due to this specific symmetry, I have opted for the "vcut_ws" exxdiv_treatment method.<br><br>However, I have encountered an issue during the run. The calculation terminates prematurely, accompanied by the following error message: "non-orthorombic case untested".<br></div><div><br></div><div>I have included the entirety of my input below. I would greatly appreciate any insights or suggestions you might have regarding the potential source of this error. Your expertise will be invaluable in helping me identify and rectify the issue.<br><br>Thank you in advance for your assistance.<br></div><div>#####################################################</div><div>&CONTROL<br>  calculation = 'scf'<br>  etot_conv_thr =   4.8000000000d-06<br>  forc_conv_thr =   1.0000000000d-05<br>  outdir = './hapout50/'<br>  pseudo_dir = '/home/ikharagpur/Desktop/Aritri/benchmark_pots/HAP/ONVC_PBE_bulkdone'<br>  tprnfor = .true.<br>  tstress = .true.<br>  verbosity = 'high'<br>/<br>&SYSTEM<br>  degauss =   7.3498618000d-03<br>  ecutrho =   5.0000000000d+02<br>  ecutwfc =   5.00000000000d+01<br>  ibrav = 0<br>  nat = 44<br>  nosym = .false.<br>  ntyp = 4<br>  occupations = 'smearing'<br>  smearing = 'cold'<br>  input_dft = 'pbe0'<br>  nbnd = 210<br>exxdiv_treatment = "vcut_ws"<br>ecutvcut=0.7<br>x_gamma_extrapolation=.false.<br>/<br>&ELECTRONS<br> electron_maxstep = 1000<br><br>   conv_thr = 1.0d-10<br><br>   mixing_beta = 0.4<br><br>/<br>&IONS<br>    ion_dynamics = "bfgs"<br>/<br>&CELL<br>/<br>ATOMIC_SPECIES<br>P      30.97376  P.upf<br>O      15.99940  O.upf<br>H       1.00794  H.upf<br>Ca     40.07800  Ca.upf<br><br>ATOMIC_POSITIONS crystal<br>Ca            0.6666670000        0.3333330000        0.0019350424<br>Ca            0.3333330000        0.6666670000        0.9995044225<br>Ca            0.3333330000        0.6666670000        0.5019350424<br>Ca            0.6666670000        0.3333330000        0.4995044225<br>Ca            0.9954023098        0.2476288171        0.2510518008<br>Ca            0.0045976902        0.7523711829        0.7510518008<br>Ca            0.7523711829        0.7477734927        0.2510518008<br>Ca            0.2476288171        0.2522265073        0.7510518008<br>Ca            0.2522265073        0.0045976902        0.2510518008<br>Ca            0.7477734927        0.9954023098        0.7510518008<br>P             0.3679452662        0.3985237628        0.2523787739<br>P             0.6320547338        0.6014762372        0.7523787739<br>P             0.6014762372        0.9694215034        0.2523787739<br>P             0.3985237628        0.0305784966        0.7523787739<br>P             0.0305784966        0.6320547338        0.2523787739<br>P             0.9694215034        0.3679452662        0.7523787739<br>O             0.4858422316        0.3282640682        0.2540512927<br>O             0.5141577684        0.6717359318        0.7540512927<br>O             0.6717359318        0.1575781634        0.2540512927<br>O             0.3282640682        0.8424218366        0.7540512927<br>O             0.8424218366        0.5141577684        0.2540512927<br>O             0.1575781634        0.4858422316        0.7540512927<br>O             0.4656219373        0.5899147637        0.2464522431<br>O             0.5343780627        0.4100852363        0.7464522431<br>O             0.4100852362        0.8757071735        0.2464522431<br>O             0.5899147638        0.1242928265        0.7464522431<br>O             0.1242928266        0.5343780627        0.2464522431<br>O             0.8757071734        0.4656219373        0.7464522431<br>O             0.2528425402        0.3363199756        0.0723566300<br>O             0.7420101722        0.6520507847        0.9365288030<br>O             0.6636800247        0.9165225647        0.0723566300<br>O             0.3479492154        0.0899593874        0.9365288030<br>O             0.0834774351        0.7471574598        0.0723566300<br>O             0.9100406124        0.2579898279        0.9365288030<br>O             0.7471574598        0.6636800244        0.5723566300<br>O             0.2579898278        0.3479492153        0.4365288030<br>O             0.3363199753        0.0834774353        0.5723566300<br>O             0.6520507846        0.9100406126        0.4365288030<br>O             0.9165225649        0.2528425402        0.5723566300<br>O             0.0899593876        0.7420101721        0.4365288030<br>O            -0.0000000000       -0.0000000000        0.7898580439<br>O             0.0000000000        0.0000000000        0.2898580439<br>H             0.0000000000        0.0000000000        0.9323438608<br>H             0.0000000000        0.0000000000        0.4323438608<br>K_POINTS automatic<br>4 4 6 0 0 0<br>CELL_PARAMETERS {angstrom}<br>  9.416600   0.000000   0.000000<br> -4.708300   8.155015   0.000000<br>  0.000000   0.000000   6.874500<br></div><div>Regards, </div><div>Aritri Roy,</div><div>Senior Research Fellow,</div><div>Advanced Technology Development Centre,</div><div>Indian Institute of Technology Kharagpur,</div><div><div>West Bengal-721302, India</div></div></div>