[QE-users] Errors of phonon calculations with DFT-D3

[jibiaoli]

Dear All


I am using QE 7.3 and try to perform phonon calculations with DFT-D3, but got the error below,


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from d2ionq_dispd3 : error #         1
     The Hessian file: ./top.hess is missing.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Is phonon with DFT-D3 implemented in 7.3? If yes, how should I remove this error?


Best


Jibiao Li
Sichuan University of Arts and Science



phonons at Gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='top',
  alpha_mix=0.2,
  fildyn='phG.dyn',
  amass(1)=15.999,
  amass(2)=12.0100,
  amass(3)=63.5460,  
  outdir='./'
  nat_todo=2,
 /
0.0 0.0 0.0
1 2 


 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
                      prefix = 'top' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 14.3006971,
                   celldm(3) = 3.8,
                         nat = 47,
                        ntyp = 3,
                     ecutwfc = 49 ,
                     ecutrho = 491 ,
                 occupations = 'smearing' ,
                     degauss = 0.02D0 ,
                    smearing = 'methfessel-paxton' ,
		    vdw_corr = 'DFT-D3',
 /
 &ELECTRONS
            electron_maxstep = 299,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
    O   15.9990  O.pbe-n-kjpaw_psl.1.0.0.UPF 
    C   12.0100  C.pbe-n-kjpaw_psl.1.0.0.UPF 
   Cu   63.5460  Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
O             1.2464566800        2.1929792458       11.3522832871
C             1.2521934911        2.1897021500       10.1990866367
Cu           -0.0116461798       -0.0172206435        8.2475364029
Cu           -2.5225586584        4.3691063626        8.2503324122
Cu            5.0450218099       -0.0000306236        8.2626686266
Cu            2.5315712420        4.3877644564        8.2475395794
Cu           -1.2821313164        2.1833868987        8.2463324695
Cu            3.8042885216        2.1833636301        8.2442940809
Cu            1.2610915264        2.1846196322        8.3506923764
Cu            2.5337830691       -0.0172251953        8.2443030883
Cu           -0.0094528565        4.3877248750        8.2463482510
Cu            0.0107243182        2.9065366968        6.1984382811
Cu            5.0449914185        2.9145560163        6.1665798204
Cu            1.2606483834        0.7410350629        6.1979073790
Cu           -1.2628787048        5.0964638458        6.1666047999
Cu            6.3086253841        0.7297188875        6.1790681225
Cu            3.7850358589        5.0966035722        6.1677539715
Cu            3.7816189642        0.7294199554        6.1769786190
Cu            1.2610460700        5.0945540318        6.1790892563
Cu            2.5110607447        2.9068361510        6.1979011441
Cu            2.5225000000        1.4564000000        4.1191000000    0   0   0
Cu           -0.0000370000        5.8255000000        4.1191000000    0   0   0
Cu            1.2612000000        3.6410000000        4.1191000000    0   0   0
Cu           -1.2613000000        3.6410000000        4.1191000000    0   0   0
Cu            3.7838000000        3.6410000000        4.1191000000    0   0   0
Cu           -0.0000000000        1.4564000000        4.1191000000    0   0   0
Cu           -2.5225000000        5.8255000000        4.1191000000    0   0   0
Cu            5.0451000000        1.4564000000        4.1191000000    0   0   0
Cu            2.5225000000        5.8255000000        4.1191000000    0   0   0
Cu            0.0000000000        0.0000000000        2.0596000000    0   0   0
Cu           -2.5225000000        4.3692000000        2.0596000000    0   0   0
Cu            5.0451000000       -0.0000000000        2.0596000000    0   0   0
Cu            2.5225000000        4.3692000000        2.0596000000    0   0   0
Cu           -1.2613000000        2.1846000000        2.0596000000    0   0   0
Cu            3.7838000000        2.1846000000        2.0596000000    0   0   0
Cu            1.2613000000        2.1846000000        2.0596000000    0   0   0
Cu            2.5225000000       -0.0000000000        2.0596000000    0   0   0
Cu           -0.0000370000        4.3692000000        2.0596000000    0   0   0
Cu            0.0000000000        2.9127000000        0.0000000000    0   0   0
Cu            5.0451000000        2.9127000000        0.0000000000    0   0   0
Cu            1.2613000000        0.7281900000        0.0000000000    0   0   0
Cu           -1.2613000000        5.0974000000        0.0000000000    0   0   0
Cu            6.3063000000        0.7281900000        0.0000000000    0   0   0
Cu            3.7838000000        5.0974000000        0.0000000000    0   0   0
Cu            3.7838000000        0.7281900000        0.0000000000    0   0   0
Cu            1.2613000000        5.0974000000        0.0000000000    0   0   0
Cu            2.5226000000        2.9127000000        0.0000000000    0   0   0
K_POINTS automatic 
  4 4 1   0 0 0 
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