<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Hi everyone,<div><br></div><div> I think I figured out the cause; I wasn’t doing the two-step calculation correctly with recover = false and then recover = true, so ph.x didnt put all the dye files in my working directory. </div><div><br></div><div>Thank you Lorenzo Paulatto and <span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif;">Pietro. </span></div><div><font face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><br></font></div><div><font face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif">Thanks, </font></div><div><font face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif">Soham.</font></div><div><div><br><blockquote type="cite"><div>On Jul 11, 2024, at 2:55 AM, Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr> wrote:</div><br class="Apple-interchange-newline"><div>
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<div style="padding-bottom: 1px;"><p>Hello,</p><p>that could be the case if the phonon does not converge. It is
clearly stated in the output, which you should have a look at.</p><p>kind regards<br>
</p>
<div class="moz-cite-prefix">On 10/07/2024 23:54, Soham Ghosh wrote:<br>
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Hello QE users and experts,
<div><br>
</div>
<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>
<div><br>
</div>
<div>My ph.in is as follows: </div>
<div><br>
</div>
<div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">--</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">&inputph</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
prefix = 'H3S_270_2x2x2',</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
fildyn = 'H3S_270_2x2x2.dyn',</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
amass(1) = 32.065,</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
amass(2) = 1.00794,</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
outdir = './'</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
ldisp = .true.,</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
trans = .true.,</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
fildvscf = 'dvscf',</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
nq1=3,</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
nq2=3,</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
nq3=3,</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
tr2_ph = 1.0d-14</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
recover = .true.</span></div><div style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"> /</span></div>
</div>
<div><span style="font-variant-ligatures: no-common-ligatures"><br>
</span></div>
<div><span style="font-variant-ligatures: no-common-ligatures"><br>
</span></div>
<div>For (nq1, nq2, nq3) = (2,2,2) I do get meaningful dynamical
matrix files. </div>
<div><br>
</div>
<div>Best, </div>
<div>Soham Ghosh.</div>
<br>
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/" class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br>users mailing list users@lists.quantum-espresso.org<br>https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote></div><br></div></body></html>