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

jibiaoli Mon, 01 Jul 2024 17:48:42 -0700

Dear All


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


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


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


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

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

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