<meta http-equiv="Content-Type" content="text/html; charset=UTF-8"><div>please lower the values of the number of cpu and ecut</div><div><br></div><div><!--emptysign--></div><div><div style="font-size:12px;padding:2px 0;">---Original---</div><div style="font-size:12px;background:#f0f0f0;color:#212121;padding:8px!important;border-radius:4px;line-height:1.5;"><div><b>From:</b> "Riemann Derakhshan"<riemann.derakhshan@gmail.com></div><div><b>Date:</b> Mon, Apr 5, 2021 16:05 PM</div><div><b>To:</b> "users"<users@lists.quantum-espresso.org>;</div><div><b>Subject:</b> [QE-users] problems computing cholesky</div></div><br><div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Dear PWSCF Community,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Hope you are fine.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Through the vc-relax calculations for the Pb slab, after some iterations I'm getting the below error: <br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">     Error in routine  cdiaghg (95):<br>      problems computing cholesky</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">I will highly appreciate it if you share your ideas with me about what causes this error and how it can be fixed. </div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Herewith I've attached my input file and relevant part of the output file for your consideration.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Regards,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Vahid</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">================ INPUT ==================================================</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"> &CONTROL<br>                 calculation = 'vc-relax' ,<br>                restart_mode = 'from_scratch' ,<br>                  wf_collect = .true. ,<br>                      outdir = './' ,<br>                  pseudo_dir = '${HOME}/Pseudo' ,<br>                      prefix = 'Pb' ,<br>                     disk_io = 'low' ,<br>                   verbosity = 'high' ,<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 9.5770828664d0,<br>                         nat = 10,<br>                        ntyp = 1,<br>                     ecutwfc = 350 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.005d0 ,<br>                    smearing = 'marzari-vanderbilt' ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1d-06 ,<br>                 mixing_beta = 0.3d0 ,<br> /<br> &IONS<br>                ion_dynamics = 'bfgs' ,<br> /<br> &CELL<br>               cell_dynamics = 'bfgs' ,<br>                 cell_dofree = 'xyz' ,<br> /<br>CELL_PARAMETERS alat <br>     0.707106781   -0.707106781    0.000000000 <br>     0.707106781    0.707106781    0.000000000 <br>     0.000000000    0.000000000    8.419525238 <br>ATOMIC_SPECIES<br>   Pb  207.20000  Pb_PBE.upf <br>ATOMIC_POSITIONS crystal <br>   Pb      0.000000000    0.000000000    0.410921343    <br>   Pb      0.500000000    0.500000000    0.410921343    <br>   Pb      0.500000000   -0.000000000    0.470307114    <br>   Pb      1.000000000    0.500000000    0.470307114    <br>   Pb      0.000000000    0.000000000    0.529692886    <br>   Pb      0.500000000    0.500000000    0.529692886    <br>   Pb      0.500000000    0.000000000    0.589078657    <br>   Pb      0.000000000    0.500000000    0.589078657    <br>   Pb      0.000000000    0.000000000    0.648464428    <br>   Pb      0.500000000    0.500000000    0.648464428    <br>K_POINTS automatic <br>  12 12 1   0 0 0 <br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">================ OUTPUT =================================================</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">    Total force =     0.030286     Total SCF correction =     0.001308<br><br><br>     Computing stress (Cartesian axis) and pressure<br><br>          total   stress  (Ry/bohr**3)                   (kbar)     P=       -5.93<br>  -0.00004600   0.00000000   0.00000000           -6.77        0.00        0.00<br>  -0.00000000  -0.00004600   0.00000000           -0.00       -6.77        0.00<br>   0.00000000   0.00000000  -0.00002896            0.00        0.00       -4.26<br><br>     kinetic stress (kbar)   9163.73     -0.00      0.00<br>                               -0.00   9163.73      0.00<br>                                0.00      0.00   9164.69<br><br>     local   stress (kbar)-359922.74     -0.00     -0.00<br>                               -0.00-359922.74      0.00<br>                               -0.00      0.00 362267.51<br><br>     nonloc. stress (kbar)  -4413.05      0.00      0.00<br>                                0.00  -4413.05      0.00<br>                                0.00      0.00  -4416.09<br><br>     hartree stress (kbar) 181406.68      0.00      0.00<br>                                0.00 181406.68     -0.00<br>                                0.00     -0.00-177773.50<br><br>     exc-cor stress (kbar)   3339.47      0.00     -0.00<br>                                0.00   3339.47     -0.00<br>                               -0.00     -0.00   3338.34<br><br>     corecor stress (kbar)  -4931.22     -0.00      0.00<br>                               -0.00  -4931.22      0.00<br>                                0.00      0.00  -4931.14<br><br>     ewald   stress (kbar) 175350.37     -0.00      0.00<br>                               -0.00 175350.37      0.00<br>                                0.00      0.00-187654.08<br><br>     hubbard stress (kbar)      0.00      0.00      0.00<br>                                0.00      0.00      0.00<br>                                0.00      0.00      0.00<br><br>     london  stress (kbar)      0.00      0.00      0.00<br>                                0.00      0.00      0.00<br>                                0.00      0.00      0.00<br><br>     DFT-D3  stress (kbar)      0.00      0.00      0.00<br>                                0.00      0.00      0.00<br>                                0.00      0.00      0.00<br><br>     XDM     stress (kbar)      0.00      0.00      0.00<br>                                0.00      0.00      0.00<br>                                0.00      0.00      0.00<br><br>     dft-nl  stress (kbar)      0.00      0.00      0.00<br>                                0.00      0.00      0.00<br>                                0.00      0.00      0.00<br><br>     TS-vdW  stress (kbar)      0.00      0.00      0.00<br>                                0.00      0.00      0.00<br>                                0.00      0.00      0.00<br><br><br><br>     number of scf cycles    =   3<br>     number of bfgs steps    =   2<br><br>     enthalpy old            =   -1404.1369323220 Ry<br>     enthalpy new            =   -1404.1396592796 Ry<br><br>     CASE: enthalpy_new < enthalpy_old<br><br>     new trust radius        =       0.0345760219 bohr<br>     new conv_thr            =       0.0000001090 Ry<br><br>     new unit-cell volume =   7321.96851 a.u.^3 (  1085.00378 Ang^3 )<br>     density =      3.17108 g/cm^3<br><br>CELL_PARAMETERS (alat=  9.57708287)<br>   0.702858310  -0.707106781   0.000000000<br>   0.707106781   0.702858310   0.000000000<br>   0.000000000   0.000000000   8.385663933<br><br>ATOMIC_POSITIONS (crystal)<br>Pb            0.0000000000        0.0000000000        0.4116796836<br>Pb            0.5000000000        0.5000000000        0.4116796677<br>Pb            0.5000000000       -0.0000000000        0.4695686463<br>Pb            1.0000000000        0.5000000000        0.4695686463<br>Pb            0.0000000000        0.0000000000        0.5296894606<br>Pb            0.5000000000        0.5000000000        0.5296894615<br>Pb            0.5000000000       -0.0000000000        0.5898160423<br>Pb            0.0000000000        0.5000000000        0.5898160423<br>Pb            0.0000000000        0.0000000000        0.6477105834<br>Pb            0.5000000000        0.5000000000        0.6477106219<br><br><br><br>     Writing output data file ./Pb.save/<br>     NEW-OLD atomic charge density approx. for the potential<br><br>     negative rho (up, down):  4.239E-06 0.000E+00<br>     extrapolated charge  139.33910, renormalised to  140.00000<br><br>     total cpu time spent up to now is     5450.5 secs<br><br>     Self-consistent Calculation<br><br>     iteration #  1     ecut=   350.00 Ry     beta= 0.30<br>     Davidson diagonalization with overlap<br>     ethr =  1.00E-06,  avg # of iterations = 12.0<br><br>     negative rho (up, down):  2.981E-06 0.000E+00<br><br>     total cpu time spent up to now is     5718.7 secs<br><br>     total energy              =   -1399.22364359 Ry<br>     Harris-Foulkes estimate   =   -1491.08426468 Ry<br>     estimated scf accuracy    <       8.73203731 Ry<br><br>     iteration #  2     ecut=   350.00 Ry     beta= 0.30<br>     Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine  cdiaghg (95):<br>      problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine  cdiaghg (95):<br>      problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine  cdiaghg (95):<br>      problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div></div><div><div class="gmail_signature" data-smartmail="gmail_signature" dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font face="arial, helvetica, sans-serif">--</font></div><div dir="ltr"><p style="font-size:13px;font-stretch:normal;line-height:normal;font-family:Helvetica;margin:0px"><b>Dr. Vahid Derakhshan Maman</b></p><p style="font-size:13px;font-stretch:normal;line-height:normal;font-family:Helvetica;margin:0px"><b><br></b></p></div><div dir="ltr"><p style="font-size:13px;margin:0px;font-stretch:normal;line-height:normal;font-family:Helvetica">Postdoctoral Research Associate</p></div><div dir="ltr">Utrecht University, Debye Institute for Nanomaterials Science <br></div><div dir="ltr">Heidelberglaan 83584 CS Utrecht<br></div><div dir="ltr"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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