<html><head></head><body><div class="ydpe11bcf33yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false">Hi!</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div><div>I did dft calculations with the hybrid HSE functional. The mail part of the input file is here:</div><div><br></div><div dir="ltr" data-setdir="false"><div><div>&control</div><div> prefix = 'lkbo',</div><div> pseudo_dir='./'</div><div> outdir = './tmp'</div><div> calculation = "scf"</div><div> </div><div>/</div><div>&system </div><div>A = 8.49150</div><div>B = 11.1415</div><div>C = 12.6558</div><div>ecutrho = 480</div><div>ecutwfc = 60</div><div>ibrav = 8</div><div>nat = 104</div><div>ntyp = 4</div><div>nbnd = 320</div><div>occupations = 'tetrahedra'</div><div>input_dft='hse', nqx1 = 3, nqx2 = 2, nqx3 = 2,</div><div><br></div><div>/</div><div> &electrons</div><div>mixing_beta = 0.5</div><div><br></div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> B3+ 10.8110 B.pbe-n-kjpaw_psl.0.1.UPF</div><div> K1+ 39.0983 K.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div> O2- 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF </div><div> Li 6.9410 Li.pbe-sl-kjpaw_psl.1.0.0.UPF</div><div> </div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>K1+ 1.634019 1.375641 2.513315</div><div>K1+ 2.611731 9.765859 8.841215</div><div>K1+ 5.879769 4.195109 10.142485</div><div><br></div></div>................................................................</div><div dir="ltr" data-setdir="false">................................................................</div><div dir="ltr" data-setdir="false"><div><div>K_POINTS {automatic}</div><div> 6 4 4 0 0 0</div><div><br></div></div><br></div><div><br></div><div>In order to provide the necessary resources (primarily RAM), I set a walltime of 12 hours (the maximum available). During this time, only self-consistent calculations were made.... the output file ended with this:</div><div><br></div><div dir="ltr" data-setdir="false"><div><div> k =-0.5000-0.3811-0.3355 ( 63480 PWs) bands (ev):</div><div><br></div><div> -40.2074 -40.2074 -40.2074 -40.2074 -39.8136 -39.8136 -39.8136 -39.8136</div><div> -25.0246 -25.0246 -25.0246 -25.0246 -24.7741 -24.7741 -24.7741 -24.7741</div><div> -17.7752 -17.7752 -17.7752 -17.7752 -17.4711 -17.4711 -17.4711 -17.4711</div><div> -17.1362 -17.1362 -17.1362 -17.1362 -16.5958 -16.5958 -16.5958 -16.5958</div><div> -16.2415 -16.2415 -16.2415 -16.2415 -16.0495 -16.0495 -16.0495 -16.0495</div><div> -15.8145 -15.8145 -15.8145 -15.8145 -15.6181 -15.6181 -15.6181 -15.6181</div><div> -15.4151 -15.4151 -15.4151 -15.4151 -15.2465 -15.2465 -15.2465 -15.2465</div><div> -15.2143 -15.2143 -15.2143 -15.2143 -15.1745 -15.1745 -15.1745 -15.1745</div><div> -14.7186 -14.7186 -14.7186 -14.7186 -14.0298 -14.0298 -14.0298 -14.0298</div><div> -8.5758 -8.5758 -8.5758 -8.5758 -8.5494 -8.5494 -8.5494 -8.5494</div><div> -8.4877 -8.4877 -8.4877 -8.4877 -8.3338 -8.3338 -8.3338 -8.3338</div><div> -8.3044 -8.3044 -8.3044 -8.3044 -8.2670 -8.2670 -8.2670 -8.2670</div><div> -6.0841 -6.0841 -6.0841 -6.0841 -5.8829 -5.8829 -5.8829 -5.8829</div><div> -5.6034 -5.6034 -5.6034 -5.6034 -5.1035 -5.1035 -5.1034 -5.1034</div><div> -4.6032 -4.6032 -4.6032 -4.6032 -4.2454 -4.2454 -4.2454 -4.2454</div><div> -4.0476 -4.0476 -4.0476 -4.0476 -3.8141 -3.8141 -3.8141 -3.8141</div><div> -3.5191 -3.5191 -3.5191 -3.5191 -3.1688 -3.1688 -3.1688 -3.1688</div><div> -2.8103 -2.8103 -2.8103 -2.8103 -2.5451 -2.5451 -2.5451 -2.5451</div><div> -2.3255 -2.3255 -2.3255 -2.3255 -2.0994 -2.0994 -2.0994 -2.0994</div><div> -2.0127 -2.0127 -2.0127 -2.0127 -1.8472 -1.8472 -1.8472 -1.8472</div><div> -1.6640 -1.6640 -1.6640 -1.6640 -1.2849 -1.2849 -1.2849 -1.2849</div><div> -0.9584 -0.9584 -0.9584 -0.9584 -0.5666 -0.5666 -0.5666 -0.5666</div><div> -0.4752 -0.4752 -0.4752 -0.4752 -0.1894 -0.1894 -0.1894 -0.1894</div><div> -0.0546 -0.0546 -0.0546 -0.0546 0.4020 0.4020 0.4021 0.4021</div><div> 0.5736 0.5736 0.5736 0.5736 0.6209 0.6209 0.6209 0.6209</div><div> 0.7237 0.7237 0.7237 0.7237 0.8574 0.8574 0.8574 0.8574</div><div> 0.9494 0.9494 0.9494 0.9494 1.0333 1.0333 1.0333 1.0333</div><div> 1.1146 1.1146 1.1146 1.1146 1.1520 1.1520 1.1520 1.1520</div><div> 1.2932 1.2932 1.2932 1.2932 1.3902 1.3902 1.3902 1.3902</div><div> 1.4360 1.4360 1.4360 1.4360 1.5876 1.5876 1.5876 1.5876</div><div> 1.6916 1.6916 1.6916 1.6916 1.7709 1.7709 1.7709 1.7709</div><div> 1.9443 1.9443 1.9443 1.9443 2.1543 2.1543 2.1543 2.1543</div><div> 2.4438 2.4438 2.4438 2.4438 2.4933 2.4933 2.4933 2.4933</div><div> 8.8739 8.8739 8.8739 8.8739 9.0619 9.0619 9.0619 9.0619</div><div> 9.2578 9.2578 9.2578 9.2578 9.6131 9.6131 9.6131 9.6131</div><div> 9.8197 9.8197 9.8197 9.8197 10.0460 10.0460 10.0460 10.0460</div><div> 10.5061 10.5061 10.5061 10.5061 11.0164 11.0164 11.0164 11.0164</div><div> 11.2186 11.2187 11.2187 11.2187 11.4402 11.4402 11.4402 11.4402</div><div> 11.6986 11.6986 11.6986 11.6986 11.8813 11.8813 11.8813 11.8813</div><div> 12.1292 12.1292 12.1293 12.1294 12.3604 12.3614 12.3633 12.3666</div><div><br></div><div> the Fermi energy is 2.5553 ev</div><div><br></div><div>! total energy = -3569.17632732 Ry</div><div> estimated scf accuracy < 0.00000030 Ry</div><div><br></div><div> convergence has been achieved in 18 iterations</div><div><br></div><div> Using ACE for calculation of exact exchange</div><div><br></div><div> EXX grid: 507361 G-vectors FFT dimensions: ( 80, 108, 120)</div><div> ACE projected onto 320 (nbndproj) and applied to 320 (nbnd) bands</div><div>forrtl: error (78): process killed (SIGTERM)</div><div>Image PC Routine Line Source </div><div>libpthread-2.28.s 00001540000BDCF0 Unknown Unknown Unknown</div><div><br></div></div><br></div><div><br></div><div>Please write if possible:<br></div><div dir="ltr" data-setdir="false">1) use the obtained result (for example, <span>charge-density.dat</span>) to run the same calculation? <span>How to do this and will it help to perform the calculation with the same resources (140 cores, 5 TB RAM)?</span> </div><div>2) simplify the input file to speed up the calculation (or reduce the required resources)</div></div><div><br></div><div dir="ltr" data-setdir="false">Thanks in advance,</div><div dir="ltr" data-setdir="false">Alex</div><br></div><div dir="ltr" data-setdir="false"><br></div></div></body></html>