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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">Dear
</span><font size="4"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">Bhamu</span></font><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">,</span></p>
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<p><font style="font-family: georgia, serif, serif, "EmojiFont";" size="4" face="georgia,serif">> found fractional translation not compatible with FFT grid</font><br>
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<p>Maybe changing nr1, <a name="idm295"></a><a name="nr2"></a>nr2, <a name="idm296">
</a><a name="nr3"></a>nr3 and nr1s, <a name="idm301"></a><a name="nr2s"></a>nr2s,
<a name="idm302"></a><a name="nr3s"></a>nr3s could help?</p>
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<p>HTH</p>
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<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Dr. K. C. Bhamu <kcbhamu85@gmail.com><br>
<b>Sent:</b> Tuesday, November 16, 2021 9:26:31 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] FFT grid error with DFT+U+V</font>
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<div class="gmail_default" style="font-size:large">With ibrav=0 I dont see any error so far.<br>
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<div class="gmail_default" style="font-size:large">Earlier, I used ibrav=1 and celldm(1)= xyz.</div>
<div class="gmail_default" style="font-size:large"><br>
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<div class="gmail_default" style="font-size:large">Regards</div>
<div class="gmail_default" style="font-size:large">Bhamu</div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Nov 16, 2021 at 10:23 AM Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br>
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<div class="gmail_default"><font face="georgia, serif" size="4">Dear QE Users,<br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">I am trying to run DFT+U+V using hp.x for magnetite (Fe3O4) structure using QE_6.7 which is compiled using "MPIF90=mpiifort F90=mpiifort F77=mpiifort CC=mpiicc --disable-openmp --enable-parallel
--with-scalapack=intel".</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"><br>
</font></div>
<div class="gmail_default">
<div class="gmail_default"><font face="georgia, serif" size="4">My hp.x command is: </font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">srun $home/qe67/bin/hp.x <
<a href="http://FO.hp.in" target="_blank">FO.hp.in</a> > FO.hp.out. I am using 20 cores for this job.</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"><br>
</font></div>
</div>
<div class="gmail_default"><font face="georgia, serif" size="4">For the hp.x run, I am getting the below error (listed in between == ...===):</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">=====================================</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"> Error in routine scale_sym_ops (6):<br>
incompatible FFT grid<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
stopping ...<br>
Message from routine scale_sym_ops:<br>
found fractional translation not compatible with FFT grid<br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">=================================</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">FFT grid information from the *out files is as below:</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">FO.hp.out: Dense grid: 352839 G-vectors FFT dimensions: ( 90, 90, 90)<br>
FO.hp.out: Smooth grid: 67715 G-vectors FFT dimensions: ( 54, 54, 54)<br>
FO.hp.out: G cutoff = 1922.9437 ( 17645 G-vectors) FFT grid: ( 90, 90, 90)<br>
FO.hp.out: incompatible FFT grid<br>
FO.hp.out: found fractional translation not compatible with FFT grid<br>
FO.hp.out: incompatible FFT grid<br>
<br>
FO.scf.out: Dense grid: 352839 G-vectors FFT dimensions: ( 90, 90, 90)<br>
FO.scf.out: Smooth grid: 67715 G-vectors FFT dimensions: ( 54, 54, 54)<br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">Could you tell me how can I remove this error?</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">Please let me know if I need to provide some additional information. The QE input file is provided in my previous email. </font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">My <a href="http://hp.in" target="_blank">
hp.in</a> file is:</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"> &inputhp<br>
prefix = 'pwscf',<br>
outdir = './tmp/',<br>
nq1 = 2, nq2 = 2, nq3 = 2,<br>
conv_thr_chi = 1.0d-8,<br>
iverbosity = 2<br>
/<br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">Regards</font></div>
<div class="gmail_default"><font face="georgia, serif" size="4">Bhamu</font></div>
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