<div dir="ltr"><br clear="all"><div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;background-color:rgb(255,255,255)">Dear Dr.Andrea,</span><br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;background-color:rgb(255,255,255)"><br></span></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;background-color:rgb(255,255,255)">I have<b> </b></span><span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"><b>mur_lc_elastic_constants</b> for my calculation, thing seems going pretty good and the program is terminated after 7 geometry relaxations at my max_seconds specified at my thermo_control file</span></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"><br></span></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">############</span></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Output file:</span></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">#############""<br>    .....<br>     IMPORTANT: XC functional enforced from input :<br>     Exchange-correlation= VDW-DF2<br>                           (   1   4  13   0   2   0   0)<br>     Any further DFT definition will be discarded<br>     Please, verify this is what you really want<br><br>               file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P renormalized<br><br>   Info: using nr1, nr2, nr3 values from input<br><br><br>     Computing the elastic constants at the minimum volume <br><br>     FFT mesh: (  288,  288,  192 )<br><br>     Bravais lattice:<br><br>     ibrav=  8: simple orthorhombic<br>     Cell parameters:<br><br>     alat=  38.482576 a.u., b/a=   0.986765, c/a=   0.666254<br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">......</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">     total energy              =   -9326.46456006 Ry<br>     Harris-Foulkes estimate   =   -9326.46456079 Ry<br>     estimated scf accuracy    <       0.00000151 Ry<br><br>     iteration #  4     ecut=    65.00 Ry     beta= 0.70<br>     Davidson diagonalization with overlap<br><br>     <b>Maximum CPU time exceeded</b><br><br>     max_seconds     =   82500.00<br>     elapsed seconds =   82502.04<br>     Calculation stopped in k-point loop, point #     1<br>     Calculation stopped in scf loop at iteration #     3<br><br>     Writing output data file .//g7/pwscf.save/<br>     Message from routine punch:<br>     wavefunctions written to file<br>.........................</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">..................<br>  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>     Doing geometry    8<br>  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br>     Current dimensions of program PWSCF are:<br>     Max number of different atomic species (ntypx) = 10<br>     Max number of k-points (npk) =  40000<br>     Max angular momentum in pseudopotentials (lmaxx) =  3<br>(END)<br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">#######################################################</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">#####################################################</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">Trying to restart again I got <span style="font-size:10pt">the following error at ouput:</span></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><span style="background-color:rgb(255,255,255);color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">     </span></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Program THERMO_PW v.6.5 starts on 11Oct2021 at 22:31: 7</span></div>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite..<br><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">   Atomic positions and unit cell read from directory:<br>     .//g1/pwscf.save/ <br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">.....</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><b>     Error in routine  cdiaghg (1):<br>      problems computing cholesky</b><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>----------------------------------------------------------------------------------------------------------------------------------------</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">Here is my input files:</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">#############################</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">scf.in.resume</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">#####################</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">&CONTROL<br>  title = 'MFI'<br>  pseudo_dir = '.'<br>  outdir = './'<br>  calculation = 'relax'<br>  nstep=1000<br>  !number of molecular-dynamics or structural optimization steps,Default:1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases<br>   etot_conv_thr = 1e-4<br>   forc_conv_thr = 1e-4<br>!-0.78e-3Ry/Bohr=-0.02<br><b>  restart_mode='restart'</b><br>  max_seconds=41500<br>/<br><br>&SYSTEM<br>    !celldm(1)= 37.96459801<br>    a     =  20.364102339502<br>    b     =  20.0945929797784<br>    c     =  13.5676737739375<br>    ibrav = 8<br>    nat   = 288<br>    ntyp  = 2<br>  ecutwfc= 65.0<br>  ecutrho = 520.0<br>!ecuthro=8-10*ecutwfc<br>!occupations='smearing'<br>!gaussian smearing<br>  smearing='gaussian'<br>!ordinary Gaussian spreading (Default)<br>  degauss= 0.022<br>  input_dft= 'vdw-df2'<br>/<br><br>&ELECTRONS<br>  mixing_beta = 0.7<br>  conv_thr =  1.0d-08<br>  diagonalization='david'<br>  electron_maxstep = 150<br>/<br><br>&IONS<br>/<br><br>&CELL<br>/<br><br>ATOMIC_SPECIES<br>Si     28.086    Si.pbe-n-rrkjus_psl.1.0.0.UPF<br>O      15.99940   O.pbe-n-kjpaw_psl.0.1.UPF<br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">.....................</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">#####################################################################</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">thermo_control:</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">###########################</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"> &INPUT_THERMO<br>  what='mur_lc_elastic_constants',<br>  !continue_zero_ibrav=.FALSE.,<br>  !find_ibrav=.TRUE.,<br>  frozen_ions=.FALSE.,<br>  show_fit=.TRUE.<br>  max_seconds=82500<br> /<br>~  ##############################################" <br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">Did I miss something with the restart?</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)"><br></div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">Thank you</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">Regards,</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">Ahmed OMRAN</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">Researcher</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">LCS-ENSICAEN</div><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">France</div></div></div></div></div></div>