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Hello </div>
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It is hard to say what happened without a look at the outputs. Could you send the output of the nq=3,3,3 calculations?</div>
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One hypothesis that it is better to check is that you first did the calculation with nq =2,2,2 and then the one with nq = 3,3,3 using the same prefix. Because recover is set to true, the program could have been detoured by possibly preexisting status files
it read trying to recover data from the previous calculation.</div>
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Best regards</div>
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Pietro</div>
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<div id="divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Soham Ghosh <sohamsgh@lbl.gov><br>
<b>Sent:</b> Wednesday, July 10, 2024 23:54<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Empty dynamical matrices files</span>
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<div>Hello QE users and experts, </div>
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<div>In my phonon calculations, some of the dynamical files seem to not be written, even though ph.x runs fine and the calculation is complete. The files are created, but are empty. I have tested this with QE-7.3 and QE-7.0. Can you kindly help me with understanding
why?</div>
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<div>My ph.in is as follows: </div>
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<p style="line-height: normal; margin: 0px; font-family: "Andale Mono"; font-size: 14px;">
<span style="background-color: rgb(255, 255, 255);">--</span></p>
<p style="line-height: normal; margin: 0px; font-family: "Andale Mono"; font-size: 14px;">
<span style="background-color: rgb(255, 255, 255);">&inputph</span></p>
<p style="line-height: normal; margin: 0px; font-family: "Andale Mono"; font-size: 14px;">
<span style="background-color: rgb(255, 255, 255);"> prefix = 'H3S_270_2x2x2',</span></p>
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<span style="background-color: rgb(255, 255, 255);"> fildyn = 'H3S_270_2x2x2.dyn',</span></p>
<p style="line-height: normal; margin: 0px; font-family: "Andale Mono"; font-size: 14px;">
<span style="background-color: rgb(255, 255, 255);"> amass(1) = 32.065,</span></p>
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<span style="background-color: rgb(255, 255, 255);"> amass(2) = 1.00794,</span></p>
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<span style="background-color: rgb(255, 255, 255);"> outdir = './'</span></p>
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<span style="background-color: rgb(255, 255, 255);"> ldisp = .true.,</span></p>
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<span style="background-color: rgb(255, 255, 255);"> trans = .true.,</span></p>
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<span style="background-color: rgb(255, 255, 255);"> fildvscf = 'dvscf',</span></p>
<p style="line-height: normal; margin: 0px; font-family: "Andale Mono"; font-size: 14px;">
<span style="background-color: rgb(255, 255, 255);"> nq1=3,</span></p>
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<span style="background-color: rgb(255, 255, 255);"> nq2=3,</span></p>
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<span style="background-color: rgb(255, 255, 255);"> nq3=3,</span></p>
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<span style="background-color: rgb(255, 255, 255);"> tr2_ph = 1.0d-14</span></p>
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<span style="background-color: rgb(255, 255, 255);"> recover = .true.</span></p>
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<span style="background-color: rgb(255, 255, 255);"> /</span></p>
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<div>For (nq1, nq2, nq3) = (2,2,2) I do get meaningful dynamical matrix files. </div>
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<div>Best, </div>
<div>Soham Ghosh.</div>
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