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Hello QE users,</div>
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I am having trouble converging a phonons calculation. The archives indicate that many users were able to solve this problem reducing the default value of alpha_mix(1) to .1 or .2. I have tried many values from .01 - .9 and I end up with the calculation being
unable to converge. In addition, I have lowered the convergence threshold for the scf calculation thinking that would set up the phonons calculation to converge more easily. I have also varied the nq1, nq2, k1 and k2 values. Neither of the latter two changes
made much difference </div>
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I am using espresso + d3q (version number I am unsure of, however the release date is Dec. 12, 2021). </div>
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My ultimate goal is to use the d3_q2r.x and d3_qha.x executables to compute adsorption of H onto MoS2 layers. </div>
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Here are my pw.x and ph.x input files for H adsorbed onto the Mo site:</div>
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&CONTROL
<div> calculation = 'scf'</div>
<div> prefix = '1T_H_Mo_0'</div>
<div> pseudo_dir = '.'</div>
<div> title = '1T layers'</div>
<div> verbosity = 'high'</div>
<div> /</div>
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<div> &SYSTEM</div>
<div> A = 6.385866</div>
<div> B = 6.385866</div>
<div> C = 14</div>
<div> cosAB = -0.5</div>
<div> cosAC = 0</div>
<div> cosBC = 0</div>
<div> degauss = 0.005</div>
<div> ecutrho = 368</div>
<div> ecutwfc = 92</div>
<div> ibrav = 4</div>
<div> input_dft = 'BEEF-vdW'</div>
<div> nat = 13</div>
<div> ntyp = 3</div>
<div> occupations = 'smearing'</div>
<div> smearing = 'gaussian'</div>
<div> /</div>
<div><br>
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<div> &ELECTRONS</div>
<div> conv_thr = 1e-10</div>
<div> /</div>
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<div> &IONS</div>
<div> /</div>
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<div> &CELL</div>
<div> cell_dofree = 'epitaxial_ab'</div>
<div> /</div>
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<div>ATOMIC_SPECIES </div>
<div> Mo 95.95 Mo_HER.upf </div>
<div> S 32.066 S_HER.upf </div>
<div> H 1.00794 H_HER.upf </div>
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<div>ATOMIC_POSITIONS crystal</div>
<div>Mo 0.0000010000 -0.0000010000 0.2432527978</div>
<div>S 0.3387936710 0.1693960855 0.1415931532</div>
<div>S 0.1716523937 0.3433032874 0.3652990281</div>
<div>H -0.0000005000 0.0000000000 0.3685376338</div>
<div>Mo 0.4770138961 -0.0459752078 0.2481206178</div>
<div>S 0.8306049145 0.1693960855 0.1415931532</div>
<div>S 0.6666670000 0.3333325000 0.3420643699</div>
<div>Mo 0.4770138961 0.5229861039 0.2481206178</div>
<div>S 0.8306049145 0.6612073290 0.1415931532</div>
<div>S 0.6566962126 0.8283471063 0.3652990281</div>
<div>Mo 0.0459752078 0.5229861039 0.2481206178</div>
<div>S 0.3333345000 0.6666665000 0.1232508011</div>
<div>S 0.1716523937 0.8283471063 0.3652990281</div>
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<div>K_POINTS automatic</div>
<div> 4 4 1 0 0 0 </div>
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_____________________________________________________________</div>
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Phonon calculation 1T_H_Mo_0
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<div>&inputph</div>
<div> prefix = '1T_H_Mo_0'</div>
<div> fildyn = '1T_H_Mo_0.1.G'</div>
<div> tr2_ph = 1.0d-14</div>
<div> alpha_mix(1) = .1</div>
<div> ldisp = .true.</div>
<div> nq1 = 4</div>
<div> nq2 = 4</div>
<div> nq3 = 1</div>
<div>/</div>
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___________________________________________________________</div>
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Thank you in advance for your help on this matter, as it is one of the tougher ones I have encountered using QE. </div>
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Jessica Johnson</div>
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graduate student</div>
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Materials Science and Engineering Department</div>
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Rutgers University, New Brunswick, New Jersey</div>
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