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Hello,</div>
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I wanted to follow up on this thread with a solution to my previous issue and a related, but new issue.</div>
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For the system I posted about previously, (the 1T phase of MoS2 with H adsorption), I was able to get the phonons calculation to converge by reducing conv_thr in the scf calculation even further. It was 1e-10; lowering it to 1e-16 led my subsequent phonons
calculation to complete.</div>
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I am also looking at the 1H phase of MoS2. I am racking my brain, but I cannot figure out what I am doing wrong. I've tried: 1) adjusting alpha_mix(i), 2) lowering the convergence threshold in the scf step, 3) gaussian smearing or no gaussian smearing, 4) increasing
the threshold in the ph.x step, 5) repeating the relaxation step with a tighter conv_thr, 6) increasing "maxter" in .f90 file, and possibly some other parameters I am forgetting at the moment. </div>
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I am using the norm-conserving, scalar relativistic PBE potential from pseudo dojo (was my choice in pp or functional the mistake?). Please find my input files below:</div>
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&CONTROL
<div> calculation = 'scf'</div>
<div> prefix = '1H_0'</div>
<div> pseudo_dir = '.'</div>
<div> title = '1H layers'</div>
<div> verbosity = 'high'</div>
<div> /</div>
<div><br>
</div>
<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 = 12</div>
<div> ntyp = 2</div>
<div> !occupations = 'smearing'</div>
<div> !smearing = 'gaussian'</div>
<div> /</div>
<div><br>
</div>
<div> &ELECTRONS</div>
<div> conv_thr = 5e-15</div>
<div> /</div>
<div><br>
</div>
<div> &IONS</div>
<div> /</div>
<div><br>
</div>
<div> &CELL</div>
<div> cell_dofree = 'epitaxial_ab'</div>
<div> /</div>
<div><br>
</div>
<div>ATOMIC_SPECIES </div>
<div> Mo 95.95 Mo_HER.upf </div>
<div> S 32.066 S_HER.upf </div>
<div><br>
</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS (crystal)</div>
<div>Mo -0.0000000000 -0.0000000000 0.2500001541</div>
<div>S 0.1666664325 0.3333333650 0.3617461091</div>
<div>S 0.1666664465 0.3333333930 0.1382538265</div>
<div>Mo 0.0000001753 0.5000000876 0.2499999935</div>
<div>S 0.1666664325 0.8333335675 0.3617461091</div>
<div>S 0.1666664465 0.8333335535 0.1382538265</div>
<div>Mo 0.4999999124 -0.0000001753 0.2499999935</div>
<div>S 0.6666665000 0.3333335000 0.3617463074</div>
<div>S 0.6666665000 0.3333335000 0.1382537513</div>
<div>Mo 0.4999999124 0.5000000876 0.2499999935</div>
<div>S 0.6666666350 0.8333335675 0.3617461091</div>
<div>S 0.6666666070 0.8333335535 0.1382538265</div>
<div><br>
</div>
<div>K_POINTS (automatic)</div>
8 8 1 0 0 0 <br>
</div>
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=============================================================</div>
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Phonon calculation 1H_0
<div><br>
</div>
<div>&inputph</div>
<div> prefix = '1H_0'</div>
<div> fildyn = '1H_0.1.G'</div>
<div> tr2_ph = 1.0d-12</div>
<div> alpha_mix(1) = .4</div>
<div> alpha_mix(10) = .2</div>
<div> alpha_mix(15) = .1</div>
<div>/</div>
0.0 0.0 0.0<br>
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Thank you again for your insights. </div>
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</div>
<span style="font-size:12pt;margin:0px;color:black;background-color:rgb(255, 255, 255)">Jessica Johnson</span>
<div style="font-size:12pt;margin:0px;color:black;background-color:rgb(255, 255, 255)">
graduate student</div>
<div style="font-size:12pt;margin:0px;color:black;background-color:rgb(255, 255, 255)">
Materials Science and Engineering Department</div>
<span style="font-size:12pt;margin:0px;color:black;background-color:rgb(255, 255, 255)">Rutgers University, New Brunswick, New Jersey</span>
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</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Jessica Johnson <jj611@soe.rutgers.edu><br>
<b>Sent:</b> Monday, May 16, 2022 3:46 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Alpha_mix not resolving ph.x convergence failure</font>
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I see- that may do the trick. My university platform will be down for a couple of days for scheduled maintenance, but I will implement this suggestion as soon as it is back up. </div>
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Thank you very much for your help,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Jessica</div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Pietro Davide Delugas <pdelugas@sissa.it><br>
<b>Sent:</b> Friday, May 13, 2022 2:46 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Alpha_mix not resolving ph.x convergence failure</font>
<div> </div>
</div>
<div>
<div class="x_x_moz-cite-prefix">Hello <br>
</div>
<div class="x_x_moz-cite-prefix">many times it works better if you reduce alpha_mix gradually. For example with
<br>
</div>
<div class="x_x_moz-cite-prefix"><br>
</div>
<div class="x_x_moz-cite-prefix">alpha_mix(10) = 0.3</div>
<div class="x_x_moz-cite-prefix"><br>
</div>
<div class="x_x_moz-cite-prefix">and <br>
</div>
<div class="x_x_moz-cite-prefix"><br>
</div>
<div class="x_x_moz-cite-prefix">alpha_mix (15) = 0.1 <br>
</div>
<div class="x_x_moz-cite-prefix"><br>
</div>
<div class="x_x_moz-cite-prefix">you use default value for alpha_mix in first 10 iterations, then you reduce it to 0.3, and to 0.1 after 15th iteration.
<br>
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<div class="x_x_moz-cite-prefix"><br>
</div>
<div class="x_x_moz-cite-prefix">Pietro <br>
</div>
<div class="x_x_moz-cite-prefix"><br>
</div>
<div class="x_x_moz-cite-prefix">On 5/13/22 00:06, Jessica Johnson wrote:<br>
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Hello QE users,</div>
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<br>
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<div class="x_x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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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<br>
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<div class="x_x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I am using espresso + d3q (version number I am unsure of, however the release date is Dec. 12, 2021). </div>
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<div class="x_x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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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________________________________________________________</div>
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<br>
</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>
<div><br>
</div>
<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>
</div>
<div> &ELECTRONS</div>
<div> conv_thr = 1e-10</div>
<div> /</div>
<div><br>
</div>
<div> &IONS</div>
<div> /</div>
<div><br>
</div>
<div> &CELL</div>
<div> cell_dofree = 'epitaxial_ab'</div>
<div> /</div>
<div><br>
</div>
<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>
<div><br>
</div>
<div><br>
</div>
<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>
<div><br>
</div>
<div>K_POINTS automatic</div>
<div> 4 4 1 0 0 0 </div>
<br>
</div>
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_____________________________________________________________</div>
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<div class="x_x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Phonon calculation 1T_H_Mo_0
<div><br>
</div>
<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>
<br>
</div>
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___________________________________________________________</div>
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<br>
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<div class="x_x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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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<br>
</div>
<div class="x_x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Jessica Johnson</div>
<div class="x_x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
graduate student</div>
<div class="x_x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Materials Science and Engineering Department</div>
<div class="x_x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Rutgers University, New Brunswick, New Jersey</div>
<br>
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<pre class="x_x_moz-quote-pre">_______________________________________________
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