<div dir="ltr">Dear all.<div>I am doing a hybrid calculation of bands in the description HSE. My system is a layer of carbon of 12 atoms at the unit cell. Part of the input is:</div><div><br></div><div>!***********************************************</div><div>&system<br>    ibrav           = 8<br>    celldm(1)       = 9.354145<br>    celldm(2)       = 1.412121<br>    celldm(3)       = 2.020202<br>    nat = 12<br>    ntyp= 1<br>    nbnd            = 28<br>    occupations     = 'smearing'<br>    smearing        = 'gauss'<br>    degauss         = 0.01d0<br>    ecutwfc = 80.d0,<br>    ecutrho = 320.d0,<br>    input_dft='HSE'<br>    nqx1=2, nqx2=2, nqx3=1<br> /<br> &electrons<br>    mixing_mode = 'plain'<br>    mixing_beta = 0.5<br>    conv_thr =  1.0d-8<br> /<br>ATOMIC_SPECIES<br> C  12.0107     C_ONCV_PBE_sr.upf<br>ATOMIC_POSITIONS {angstrom}<br> C   -2.4782021033    0.0532472376    0.0000000000<br> C   -0.0032466468   -0.0074780911    0.0000000000<br> C   -1.2248455699    0.7566921174    0.0000000000<br> C    1.2184243008    0.7566745164    0.0000000000<br> C   -0.7508000863    2.0875939495    0.0000000000<br> C    0.7444458380    2.0876025878    0.0000000000<br> C   -0.7508209917    3.5285256632    0.0000000000<br> C    0.7444436433    3.5285398124    0.0000000000<br> C   -1.2248187534    4.8594363132    0.0000000000<br> C    1.2184363447    4.8594795502    0.0000000000<br> C   -0.0032200034    5.6235974470    0.0000000000<br> C   -2.4781959721    5.5628888962    0.0000000000<br>K_POINTS (automatic)<br>9 6 1 0 0 0<br></div><div>ADDITIONAL_K_POINTS tpiba_b<br>6<br>0.0 0.0 0.0 20<br>0.5 0.0 0.0 10<br>0.5 0.3540 0.0 20<br>0.0 0.0 0.0 10<br>0.0 0.3540 0.0 20<br>0.5 0.3540 0.0 0<br></div><div>!***********************************************</div><div><br></div><div>And when I tried to run, it did not finish the calculation. I was reading about that in the QE-Forum and some advice suggested that my problem would be about memory, So I divided my calculation. Now I am doing the same calculation but I exchange the "ADDITIONAL_K_POINTS" section by:</div><div><br></div><div>ADDITIONAL_K_POINTS crystal_b<br>1<br>0.4400000000    0.4400000000    0.0000000000 0<br></div><div><br></div><div>So I calculated the bands point by point and then matched the results. This worked for different kpoints, except for the k-points which are between the corner of Brillouin Zone and Gamman (along the diagonal path, for example 0.4400000000    0.4400000000    0.0000000000). In these points I received the following message:</div><div><br></div><div>    total energy              =    -136.45081412 Ry<br>     estimated scf accuracy    <          6.8E-09 Ry<br>     smearing contrib. (-TS)   =      -0.00080694 Ry<br>     internal energy E=F+TS    =    -136.45000718 Ry<br><br>     convergence has been achieved in  10 iterations<br><br>     Using ACE for calculation of exact exchange<br><br>     EXX grid:   225657 G-vectors     FFT dimensions: (  54,  75, 108)<br>     ACE projected onto    28 (nbndproj) and applied to    28 (nbnd) bands<br> ZPOTRF exited with INFO=            1<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine ZPOTRF (1):<br>     Cholesky failed in invchol.<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br></div><div><br></div><div>I do not know what the problem is. Maybe some of us can give some advice.  The pseudo potential is PBE Norm Conserving.</div><div><br></div><div>Thank you for your attention.</div><div><br></div><div> </div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div>