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Hi,</div>
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Thanks very much for reporting the issue. We should have it fixed very soon. </div>
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Fortunately, it should only affect a few cases when using pseudopotentials without any projector.</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 Scott Brozell <sbrozell@comcast.net><br>
<b>Sent:</b> Thursday, June 27, 2024 22:08<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] PHonon regression</span>
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<div style="font-size: 11pt;">Hi,<br>
<br>
I am reporting a regression in QE 7.3 for PHonon/examples/example04<br>
which calculates the normal modes of the molecule CH4.<br>
We have typical hardware running various versions of RHELS, eg:<br>
Model name: Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz<br>
Red Hat Enterprise Linux Server release 7.9 (Maipo)<br>
<br>
There is no difference in the total energies from ch4.scf.out.<br>
For a build with intel 19.0.5 (including mkl) and mvapich2 2.3.3<br>
the frequencies in ch4.nm.out are initially all asterisks, but after<br>
a minor change:<br>
(<br>
diff q-e-qe-7.3/PHonon/PH/dyndia.f90 q-e-qe-7.3formatchange/PHonon/PH/dyndia.f90<br>
96c96<br>
< 9010 format (5x,'freq (',i5,') =',f15.6,' [THz] =',f15.6,' [cm-1]')<br>
---<br>
> 9010 format (5x,'freq (',i5,') =',g15.6,' [THz] =',g15.6,' [cm-1]')<br>
)<br>
the frequencies are seen to be astronomical:<br>
**************************************************************************<br>
freq ( 1) = -0.479981+102 [THz] = -0.160105+104 [cm-1]<br>
freq ( 2) = -0.206365+102 [THz] = -0.688359+103 [cm-1]<br>
freq ( 3) = -0.192288+102 [THz] = -0.641402+103 [cm-1]<br>
freq ( 4) = -0.174235+102 [THz] = -0.581187+103 [cm-1]<br>
freq ( 5) = -0.124589+102 [THz] = -0.415585+103 [cm-1]<br>
freq ( 6) = -0.621996+101 [THz] = -0.207476+103 [cm-1]<br>
freq ( 7) = -0.599140+101 [THz] = -0.199851+103 [cm-1]<br>
freq ( 8) = -0.137753E+94 [THz] = -0.459496E+95 [cm-1]<br>
freq ( 9) = 0.294112E+94 [THz] = 0.981053E+95 [cm-1]<br>
freq ( 10) = 0.195386+101 [THz] = 0.651739+102 [cm-1]<br>
freq ( 11) = 0.455999+101 [THz] = 0.152105+103 [cm-1]<br>
freq ( 12) = 0.644921+101 [THz] = 0.215123+103 [cm-1]<br>
freq ( 13) = 0.343296+102 [THz] = 0.114511+104 [cm-1]<br>
freq ( 14) = 0.346276+102 [THz] = 0.115505+104 [cm-1]<br>
freq ( 15) = 0.421103+102 [THz] = 0.140465+104 [cm-1]<br>
**************************************************************************<br>
<br>
For a qe7.3 build with gnu 8.4.0, mvapich2 2.3.3, and mkl 2019.0.5<br>
the frequencies in ch4.nm.out are merely bad:<br>
**************************************************************************<br>
freq ( 1) = -9.773705 [THz] = -326.015720 [cm-1]<br>
freq ( 2) = -8.889882 [THz] = -296.534532 [cm-1]<br>
freq ( 3) = -5.549399 [THz] = -185.108021 [cm-1]<br>
freq ( 4) = 1.585071 [THz] = 52.872283 [cm-1]<br>
freq ( 5) = 5.255137 [THz] = 175.292486 [cm-1]<br>
freq ( 6) = 6.649912 [THz] = 221.817198 [cm-1]<br>
freq ( 7) = 34.550754 [THz] = 1152.489094 [cm-1]<br>
freq ( 8) = 37.202830 [THz] = 1240.952824 [cm-1]<br>
freq ( 9) = 37.503239 [THz] = 1250.973413 [cm-1]<br>
freq ( 10) = 43.470790 [THz] = 1450.029471 [cm-1]<br>
freq ( 11) = 43.472451 [THz] = 1450.084874 [cm-1]<br>
freq ( 12) = 89.328051 [THz] = 2979.663039 [cm-1]<br>
freq ( 13) = 90.261402 [THz] = 3010.796276 [cm-1]<br>
freq ( 14) = 92.248874 [THz] = 3077.091230 [cm-1]<br>
freq ( 15) = 94.624278 [THz] = 3156.326165 [cm-1]<br>
**************************************************************************<br>
<br>
Note that the reference outputs are from v.6.0, but we have had<br>
consistent agreement through 6.7. 7.3 is the first v7 we've installed.<br>
This smells fishy even though it is only a toy calculation,<br>
but i wanted to notify the community and get feedback before<br>
submitting a gitlab issue.<br>
<br>
Best regards,<br>
<br>
Scott<br>
<br>
--<br>
Scott Brozell, Ph.D.<br>
Scientific Applications Senior Engineer<br>
Scientific Applications Group<br>
Ohio Supercomputer Center<br>
1224 Kinnear Rd.<br>
Columbus, OH 43212<br>
<br>
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