<div dir="ltr">Dear all,<div>I am a regular user of Quantum espresso and Recently, I am facing problems with NSCF and relaxation calculations for standard structures. Below I am showing you the error and my input</div><div> (Especially, this situation isobserving with version 6.7 and 6.8 onwards)</div><div>     WARNING: integrated charge=   304.00358018, expected=   304.00000000<br><br>     total energy              =    -612.80361003 Ry<br>     estimated scf accuracy    <       0.02578315 Ry<br><br>     iteration #  6     ecut=    90.00 Ry     beta= 0.30<br>     Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine  cdiaghg (205):<br>      problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><div><div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr">&control<br>    calculation = 'relax'<br>    restart_mode='from_scratch',<br>    prefix='silicon',<br>    etot_conv_thr = 5.0D-7<br>    forc_conv_thr = 5.0D-3 <br>    tstress = .true.<br>    tprnfor = .true.<br>    pseudo_dir = '/home/konda/Work/PWSCF/Psuedo/lda',<br>    outdir='./tmp'<br> /<br>&system<br>    ibrav=  0, <br>    nat=  76, ntyp= 1,<br>    ecutwfc =90<br>    occupations='smearing'<br>    smearing='gaussian'<br>    degauss=0.000734986<br> /<br> &electrons<br>   conv_thr =  1.0d-10<br>    mixing_beta = 0.3<br> /<br>&ions<br>/<br>ATOMIC_SPECIES<br>Si 28.0855 14_Si.upf<br>CELL_PARAMETERS (Angstrom)<br>    16.708967320     0.000000000     0.000000000<br>     8.354483660    14.470390170     0.000000000<br>     0.000000000     0.000000000    20.000000000<br>ATOMIC_POSITIONS (Angstrom)<br>Si     0.000000     0.000000     8.450871<br>Si    10.553032    14.216524     8.892564<br>Si     3.517677     1.523199     8.450871<br>Si     5.716226     1.269332     8.892564<br>Si     7.035355     3.046398     8.450871<br>Si     9.233903     2.792531     8.892564<br>Si    10.553032     4.569597     8.450871<br>Si    12.751580     4.315730     8.892564<br>Si    14.070709     6.092796     8.450871<br>Si    16.269258     5.838929     8.892564<br>Si    17.588387     7.615995     8.450871<br>Si    19.786935     7.362128     8.892564<br>Si    21.106064     9.139194     8.450871<br>Si     6.595645     8.885327     8.892564<br>Si     7.914774    10.662393     8.450871<br>Si    10.113322    10.408526     8.892564<br>Si    11.432451    12.185592     8.450871<br>Si    13.631000    11.931725     8.892564<br>Si    14.950129    13.708791     8.450871<br>Si    17.148677    13.454924     8.892564<br>Si    10.113322     0.761599     8.450871<br>Si    12.311871     0.507733     8.892564<br>Si    13.631000     2.284798     8.450871<br>Si    15.829548     2.030932     8.892564<br>Si    17.148677     3.807997     8.450871<br>Si     2.638258     3.554131     8.892564<br>Si     3.957387     5.331196     8.450871<br></div><div dir="ltr">...</div><div dir="ltr">---</div><div dir="ltr">K_POINTS automatic<br> 8 8 1 0 0 0<br></div><div dir="ltr"><br></div><div>Kindly suggest to me a possible solution. Thanks in advance</div><div><br></div><div>With Regads,</div><div>Konda</div><div><br></div><div dir="ltr">Dr. Samudrala Appalakondaiah<div>Postdoctoral Researcher</div><div>Department of Physics, </div><div>University of Seoul, Seoul 02504</div><div>South Korea</div><div>Phone no : +821028514541</div><div>Google Scholar ID: <a href="https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en" target="_blank">https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en</a> </div></div></div></div></div></div></div>