<div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear Quantum Espresso users,</div><div><br></div><div>I have been trying to relax a 2x2x1 supercell of hematite, constructed using the relaxed structure of the rhombohedral unit cell of hematite, doped with Ge. However, I encountered an error indicating 'Problems Computing Cholesky'. I went through the previous discussions in the forum on the aforementioned error and performed calculations using norm conserving pseudo potentials. Yet, the problem persists and I again got the same error. I request you to help me resolve the error. Please find the crash and the input files below.</div><div><br></div><div>*CRASH*<br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         0<br>     from  cdiaghg  : error #      1001<br>      problems computing cholesky <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>*INPUT FILE*<br></div><div><br></div><div>&CONTROL<br>                       title = 'fegeo' ,<br>                      prefix = 'fegeo'<br>                 calculation = 'relax' ,<br>                   verbosity = 'high' ,<br>                restart_mode = 'from_scratch'<br>                      outdir = './out' ,<br>                  pseudo_dir = '/home/external/iitb/arinik/Arini/QE_pseudopotentials/SG15-oncv-3.2.3' ,<br>/<br>&SYSTEM<br>                       ibrav = 0 ,<br>                    celldm(1)= 1.89 ,<br>                         nat = 40 ,<br>                        ntyp = 4 ,<br>                        nbnd = 500 ,<br>   starting_magnetization(1) = 1.0 ,<br>   starting_magnetization(2) = -1.0 ,<br>   starting_magnetization(3) = 0.0 ,<br>   starting_magnetization(4) = 0.0 ,<br>                       nspin = 2 ,<br>                     ecutwfc = 40 ,<br>                     ecutrho = 200 ,<br>                 occupations = 'tetrahedra' ,<br>                  lda_plus_u = .true. ,<br>                Hubbard_U(1) = 5 ,<br>                Hubbard_U(2) = 5 ,<br>               Hubbard_J0(1) = 1 ,<br>               Hubbard_J0(2) = 1 ,<br>                 <br>/<br>&ELECTRONS<br>            electron_maxstep = 500 ,<br>                    conv_thr = 1.0d-6 ,<br>                 mixing_mode = 'plain' ,<br>                 mixing_beta = 0.7 ,<br>             diagonalization = 'david' ,<br>/<br>&IONS<br>/<br>&CELL<br>/<br>CELL_PARAMETERS alat<br>   10.7846764800   -0.0802836020   -0.0548879320<br>    6.0783103720    8.9089734280   -0.0548859320<br>    3.0391551860    1.5911639380    4.1606962580<br> <br>ATOMIC_SPECIES<br>    Fe1  55.850   Fe_ONCV_PBE-1.0.UPF<br>    Fe2  55.850   Fe_ONCV_PBE-1.0.UPF     <br>    O    15.999   O_ONCV_PBE-1.0.UPF<br>    Ge   72.640   Ge_ONCV_PBE-1.0.UPF   <br><br>ATOMIC_POSITIONS alat<br>Fe2       4.1015462560    2.1473836790    1.4681070930  <br>Ge        7.3691506280    3.8581427910    2.6377158040    <br>Fe2       9.8372563340    5.1503387310    3.5211542080    <br>Fe1       1.6334249960    0.8551939820    0.5846677530   <br>O         6.6173654640    2.5999977720    3.9225126710   <br>O         5.9068481670    5.0912449450    2.2636179370   <br>O         7.5494458530    2.8183951610    0.9990497180   <br>O         4.8532502650    3.4055205830    0.1832742960   <br>O         5.5637907800    0.9142265600    1.8421748880   <br>O         3.9211664090    3.1870986140    3.1067723750   <br>Fe2       7.1407014420    6.6018703930    1.4406641270   <br>Fe1      10.4083058140    8.3126295050    2.6102728380   <br>Fe2      12.8764115200    9.6048254450    3.4937112420   <br>Fe1       4.6725801820    5.3096806960    0.5572247870   <br>O         9.6565206500    7.0544844860    3.8950697050   <br>O         8.9460033530    9.5457316590    2.2361749710   <br>O        10.5886010390    7.2728818750    0.9716067520   <br>O         7.8924054510    7.8600072970    0.1558313300   <br>O         8.6029459660    5.3687132740    1.8147319220   <br>O         6.9603215950    7.6415853280    3.0793294090   <br>Fe2       9.4938844980    2.1072418780    1.4406631270   <br>Fe1      12.7614888700    3.8180009900    2.6102718380   <br>Fe2      15.2295945760    5.1101969300    3.4937102420  <br>Fe1       7.0257632380    0.8150521810    0.5572237870   <br>O        12.0097037060    2.5598559710    3.8950687050   <br>O        11.2991864090    5.0511031440    2.2361739710   <br>O        12.9417840950    2.7782533600    0.9716057520   <br>O        10.2455885070    3.3653787820    0.1558303300   <br>O        10.9561290220    0.8740847590    1.8147309220   <br>O         9.3135046510    3.1469568130    3.0793284090   <br>Fe2      12.5330396840    6.5617285920    1.4132201610   <br>Fe1      15.8006440560    8.2724877040    2.5828288720   <br>Fe2      18.2687497620    9.5646836440    3.4662672760   <br>Fe1      10.0649184240    5.2695388950    0.5297808210   <br>O        15.0488588920    7.0143426850    3.8676257390   <br>O        14.3383415950    9.5055898580    2.2087310050   <br>O        15.9809392810    7.2327400740    0.9441627860   <br>O        13.2847436930    7.8198654960    0.1283873640   <br>O        13.9952842080    5.3285714730    1.7872879560   <br>O        12.3526598370    7.6014435270    3.0518854430   <br><br>K_POINTS automatic<br>3 3 5  0 0 0</div><div><br></div><div>Regards</div><div>Arini Kar</div><div>M.Sc.</div><div>IIT Bombay<br></div></div></div></div>