<br><blockquote><div><div class="gmail_default"><div class="gmail_default"><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                     ecutwfc = 350 ,</font></font></div><br></div></div></div></blockquote><div><div class="gmail_default"><div class="gmail_default"><blockquote><div><div class="gmail_default"><div class="gmail_default"><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb  207.20000  Pb_PBE.upf</font></font></div><br></div></div></div></blockquote></div></div></div><br><div>There aren't many pseudopotentials that can work with such a huge cutoff without ghost states. I don't know if this is the source of your problem, because I do not have access to the pseudopotential in question. If it is custom-made I would say it is the cause with 95% probability. OtherwiseIf you are lucky, it may be an electron wandering off in the vacuum region. Using a proper vacuum treatment or reducing the amount of vacuum may help.</div><div><signature id="local-80497166-1ed1">--<br><span style="font-size:0.9em;color:gray;">Lorenzo Paulatto - Paris<span></span></span></signature></div><div class="gmail_quote_attribution">On Apr 5 2021, at 9:57 am, Riemann Derakhshan <riemann.derakhshan@gmail.com> wrote:</div><blockquote><div><div class="gmail_default"><div class="gmail_default"><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Dear PWSCF Community,</font></font></div><div class="gmail_default"><br></div><div class="gmail_default"><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Hope you are fine.</font></font></div><div class="gmail_default"><br></div><div class="gmail_default"><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Through the vc-relax calculations for the Pb slab, after some iterations I'm getting the below error:</font></font></div></div><div class="gmail_default"><br></div><div class="gmail_default"><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Error in routine  cdiaghg (95):</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">      problems computing cholesky</font></font></div></div><div class="gmail_default"><br></div><div class="gmail_default"><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">I will highly appreciate it if you share your ideas with me about what causes this error and how it can be fixed.</font></font></div><div class="gmail_default"><br></div><div class="gmail_default"><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Herewith I've attached my input file and relevant part of the output file for your consideration.</font></font></div><div class="gmail_default"><br></div><div class="gmail_default"><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Regards,</font></font></div><div class="gmail_default"><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Vahid</font></font></div><div class="gmail_default"><br></div><div class="gmail_default"><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">================ INPUT ==================================================</font></font></div><div class="gmail_default"><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> &CONTROL</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                 calculation = 'vc-relax' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                restart_mode = 'from_scratch' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                  wf_collect = .true. ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                      outdir = './' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                  pseudo_dir = '${HOME}/Pseudo' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                      prefix = 'Pb' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                     disk_io = 'low' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                   verbosity = 'high' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> /</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> &SYSTEM</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                       ibrav = 0,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                   celldm(1) = 9.5770828664d0,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                         nat = 10,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                        ntyp = 1,</font></font></div><blockquote><div><div class="gmail_default"><div class="gmail_default"><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                     ecutwfc = 350 ,</font></font></div><br></div></div></div></blockquote><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                 occupations = 'smearing' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                     degauss = 0.005d0 ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                    smearing = 'marzari-vanderbilt' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> /</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> &ELECTRONS</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                    conv_thr = 1d-06 ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                 mixing_beta = 0.3d0 ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> /</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> &IONS</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                ion_dynamics = 'bfgs' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> /</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> &CELL</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">               cell_dynamics = 'bfgs' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                 cell_dofree = 'xyz' ,</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> /</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">CELL_PARAMETERS alat</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     0.707106781   -0.707106781    0.000000000</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     0.707106781    0.707106781    0.000000000</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     0.000000000    0.000000000    8.419525238</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">ATOMIC_SPECIES</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb  207.20000  Pb_PBE.upf</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">ATOMIC_POSITIONS crystal</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      0.000000000    0.000000000    0.410921343    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      0.500000000    0.500000000    0.410921343    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      0.500000000   -0.000000000    0.470307114    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      1.000000000    0.500000000    0.470307114    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      0.000000000    0.000000000    0.529692886    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      0.500000000    0.500000000    0.529692886    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      0.500000000    0.000000000    0.589078657    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      0.000000000    0.500000000    0.589078657    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      0.000000000    0.000000000    0.648464428    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   Pb      0.500000000    0.500000000    0.648464428    </font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">K_POINTS automatic</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">  12 12 1   0 0 0</font></font></div></div><div class="gmail_default"><br></div><div class="gmail_default"><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">================ OUTPUT =================================================</font></font></div><div class="gmail_default"><br></div><div class="gmail_default"><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">    Total force =     0.030286     Total SCF correction =     0.001308</font></font></div><br><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Computing stress (Cartesian axis) and pressure</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">          total   stress  (Ry/bohr**3)                   (kbar)     P=       -5.93</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">  -0.00004600   0.00000000   0.00000000           -6.77        0.00        0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">  -0.00000000  -0.00004600   0.00000000           -0.00       -6.77        0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   0.00000000   0.00000000  -0.00002896            0.00        0.00       -4.26</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     kinetic stress (kbar)   9163.73     -0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                               -0.00   9163.73      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00   9164.69</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     local   stress (kbar)-359922.74     -0.00     -0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                               -0.00-359922.74      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                               -0.00      0.00 362267.51</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     nonloc. stress (kbar)  -4413.05      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00  -4413.05      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00  -4416.09</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     hartree stress (kbar) 181406.68      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00 181406.68     -0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00     -0.00-177773.50</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     exc-cor stress (kbar)   3339.47      0.00     -0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00   3339.47     -0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                               -0.00     -0.00   3338.34</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     corecor stress (kbar)  -4931.22     -0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                               -0.00  -4931.22      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00  -4931.14</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     ewald   stress (kbar) 175350.37     -0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                               -0.00 175350.37      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00-187654.08</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     hubbard stress (kbar)      0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     london  stress (kbar)      0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     DFT-D3  stress (kbar)      0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     XDM     stress (kbar)      0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     dft-nl  stress (kbar)      0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     TS-vdW  stress (kbar)      0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">                                0.00      0.00      0.00</font></font></div><br><br><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     number of scf cycles    =   3</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     number of bfgs steps    =   2</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     enthalpy old            =   -1404.1369323220 Ry</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     enthalpy new            =   -1404.1396592796 Ry</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     CASE: enthalpy_new < enthalpy_old</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     new trust radius        =       0.0345760219 bohr</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     new conv_thr            =       0.0000001090 Ry</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     new unit-cell volume =   7321.96851 a.u.^3 (  1085.00378 Ang^3 )</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     density =      3.17108 g/cm^3</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">CELL_PARAMETERS (alat=  9.57708287)</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   0.702858310  -0.707106781   0.000000000</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   0.707106781   0.702858310   0.000000000</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">   0.000000000   0.000000000   8.385663933</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">ATOMIC_POSITIONS (crystal)</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            0.0000000000        0.0000000000        0.4116796836</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            0.5000000000        0.5000000000        0.4116796677</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            0.5000000000       -0.0000000000        0.4695686463</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            1.0000000000        0.5000000000        0.4695686463</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            0.0000000000        0.0000000000        0.5296894606</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            0.5000000000        0.5000000000        0.5296894615</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            0.5000000000       -0.0000000000        0.5898160423</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            0.0000000000        0.5000000000        0.5898160423</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            0.0000000000        0.0000000000        0.6477105834</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">Pb            0.5000000000        0.5000000000        0.6477106219</font></font></div><br><br><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Writing output data file ./Pb.save/</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     NEW-OLD atomic charge density approx. for the potential</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     negative rho (up, down):  4.239E-06 0.000E+00</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     extrapolated charge  139.33910, renormalised to  140.00000</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     total cpu time spent up to now is     5450.5 secs</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Self-consistent Calculation</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     iteration #  1     ecut=   350.00 Ry     beta= 0.30</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Davidson diagonalization with overlap</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     ethr =  1.00E-06,  avg # of iterations = 12.0</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     negative rho (up, down):  2.981E-06 0.000E+00</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     total cpu time spent up to now is     5718.7 secs</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     total energy              =   -1399.22364359 Ry</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Harris-Foulkes estimate   =   -1491.08426468 Ry</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     estimated scf accuracy    <       8.73203731 Ry</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     iteration #  2     ecut=   350.00 Ry     beta= 0.30</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Davidson diagonalization with overlap</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Error in routine  cdiaghg (95):</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">      problems computing cholesky</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     stopping ...</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Error in routine  cdiaghg (95):</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">      problems computing cholesky</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     stopping ...</font></font></div><br><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">     Error in routine  cdiaghg (95):</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif">      problems computing cholesky</font></font></div><div><font style="font-size:small"><font style="font-family:arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></font></div></div><div class="gmail_default"><br></div></div><div><div class="gmail_signature"><div><div><div><div><div><div><div><div><div><div><div><font style="font-family:arial, helvetica, sans-serif">--</font></div><div><div><font style="font-size:13px"><font style="font-family:Helvetica"><strong>Dr. Vahid Derakhshan Maman</strong></font></font></div><div><br></div></div><div><div><font style="font-size:13px"><font style="font-family:Helvetica">Postdoctoral Research Associate</font></font></div></div><div><div>Utrecht University, Debye Institute for Nanomaterials Science</div></div><div><div>Heidelberglaan 83584 CS Utrecht</div></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</div><div>users mailing list users@lists.quantum-espresso.org</div><div>https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote><img class="mailspring-open" alt="Sent from Mailspring" width="0" height="0" style="border:0; width:0; height:0;" src="https://link.getmailspring.com/open/B7FA13D7-D872-4D32-BBBF-88675AA6B8E9@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">