<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font face="Arial" size="2">Dear All</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2">I am using QE 7.3 and try to perform phonon calculations with DFT-D3, but got the error below,</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #         0</div><div>     from d2ionq_dispd3 : error #         1</div><div>     The Hessian file: ./top.hess is missing.</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>Is phonon with DFT-D3 implemented in 7.3? If yes, how should I remove this error?</div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li</div><div>Sichuan University of Arts and Science</div></font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"><div>phonons at Gamma</div><div> &inputph</div><div>  tr2_ph=1.0d-14,</div><div>  prefix='top',</div><div>  alpha_mix=0.2,</div><div>  fildyn='phG.dyn',</div><div>  amass(1)=15.999,</div><div>  amass(2)=12.0100,</div><div>  amass(3)=63.5460,  </div><div>  outdir='./'</div><div>  nat_todo=2,</div><div> /</div><div>0.0 0.0 0.0</div><div>1 2 </div><div><br></div><div><div> &CONTROL</div><div>                 calculation = 'scf' ,</div><div>                restart_mode = 'from_scratch' ,</div><div>                      outdir = './' ,</div><div>                  pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,</div><div>                      prefix = 'top' ,</div><div> /</div><div> &SYSTEM</div><div>                       ibrav = 4,</div><div>                   celldm(1) = 14.3006971,</div><div>                   celldm(3) = 3.8,</div><div>                         nat = 47,</div><div>                        ntyp = 3,</div><div>                     ecutwfc = 49 ,</div><div>                     ecutrho = 491 ,</div><div>                 occupations = 'smearing' ,</div><div>                     degauss = 0.02D0 ,</div><div>                    smearing = 'methfessel-paxton' ,</div><div><span style="white-space: normal;"><span style="white-space:pre">              </span>    vdw_corr = 'DFT-D3',</span></div><div> /</div><div> &ELECTRONS</div><div>            electron_maxstep = 299,</div><div>                 mixing_beta = 0.2D0 ,</div><div>             diagonalization = 'david' ,</div><div> /</div><div> &IONS</div><div>                ion_dynamics = 'bfgs' ,</div><div> /</div><div>ATOMIC_SPECIES</div><div>    O   15.9990  O.pbe-n-kjpaw_psl.1.0.0.UPF </div><div>    C   12.0100  C.pbe-n-kjpaw_psl.1.0.0.UPF </div><div>   Cu   63.5460  Cu.pbe-dn-kjpaw_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>O             1.2464566800        2.1929792458       11.3522832871</div><div>C             1.2521934911        2.1897021500       10.1990866367</div><div>Cu           -0.0116461798       -0.0172206435        8.2475364029</div><div>Cu           -2.5225586584        4.3691063626        8.2503324122</div><div>Cu            5.0450218099       -0.0000306236        8.2626686266</div><div>Cu            2.5315712420        4.3877644564        8.2475395794</div><div>Cu           -1.2821313164        2.1833868987        8.2463324695</div><div>Cu            3.8042885216        2.1833636301        8.2442940809</div><div>Cu            1.2610915264        2.1846196322        8.3506923764</div><div>Cu            2.5337830691       -0.0172251953        8.2443030883</div><div>Cu           -0.0094528565        4.3877248750        8.2463482510</div><div>Cu            0.0107243182        2.9065366968        6.1984382811</div><div>Cu            5.0449914185        2.9145560163        6.1665798204</div><div>Cu            1.2606483834        0.7410350629        6.1979073790</div><div>Cu           -1.2628787048        5.0964638458        6.1666047999</div><div>Cu            6.3086253841        0.7297188875        6.1790681225</div><div>Cu            3.7850358589        5.0966035722        6.1677539715</div><div>Cu            3.7816189642        0.7294199554        6.1769786190</div><div>Cu            1.2610460700        5.0945540318        6.1790892563</div><div>Cu            2.5110607447        2.9068361510        6.1979011441</div><div>Cu            2.5225000000        1.4564000000        4.1191000000    0   0   0</div><div>Cu           -0.0000370000        5.8255000000        4.1191000000    0   0   0</div><div>Cu            1.2612000000        3.6410000000        4.1191000000    0   0   0</div><div>Cu           -1.2613000000        3.6410000000        4.1191000000    0   0   0</div><div>Cu            3.7838000000        3.6410000000        4.1191000000    0   0   0</div><div>Cu           -0.0000000000        1.4564000000        4.1191000000    0   0   0</div><div>Cu           -2.5225000000        5.8255000000        4.1191000000    0   0   0</div><div>Cu            5.0451000000        1.4564000000        4.1191000000    0   0   0</div><div>Cu            2.5225000000        5.8255000000        4.1191000000    0   0   0</div><div>Cu            0.0000000000        0.0000000000        2.0596000000    0   0   0</div><div>Cu           -2.5225000000        4.3692000000        2.0596000000    0   0   0</div><div>Cu            5.0451000000       -0.0000000000        2.0596000000    0   0   0</div><div>Cu            2.5225000000        4.3692000000        2.0596000000    0   0   0</div><div>Cu           -1.2613000000        2.1846000000        2.0596000000    0   0   0</div><div>Cu            3.7838000000        2.1846000000        2.0596000000    0   0   0</div><div>Cu            1.2613000000        2.1846000000        2.0596000000    0   0   0</div><div>Cu            2.5225000000       -0.0000000000        2.0596000000    0   0   0</div><div>Cu           -0.0000370000        4.3692000000        2.0596000000    0   0   0</div><div>Cu            0.0000000000        2.9127000000        0.0000000000    0   0   0</div><div>Cu            5.0451000000        2.9127000000        0.0000000000    0   0   0</div><div>Cu            1.2613000000        0.7281900000        0.0000000000    0   0   0</div><div>Cu           -1.2613000000        5.0974000000        0.0000000000    0   0   0</div><div>Cu            6.3063000000        0.7281900000        0.0000000000    0   0   0</div><div>Cu            3.7838000000        5.0974000000        0.0000000000    0   0   0</div><div>Cu            3.7838000000        0.7281900000        0.0000000000    0   0   0</div><div>Cu            1.2613000000        5.0974000000        0.0000000000    0   0   0</div><div>Cu            2.5226000000        2.9127000000        0.0000000000    0   0   0</div><div>K_POINTS automatic </div><div>  4 4 1   0 0 0 </div></div><div><br></div></font></div>