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Dear QE Developers</div>
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Note: I apologize for repeating the message. In the previous one the subject was incomplete.<br>
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<div class="ContentPasted0">I am performing a geometric optimization (vc-relax) for a 2D material, using the option "assume_isolated = '2D' " and "cell_dofree ="2Dxy" " ,
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<div class="ContentPasted0">and I noticed that the forces do not converge, after 19 steps the forces have not changed at all, which is unusual:</div>
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<div class="ContentPasted0"> Total force = 1.788117 Total SCF correction = 0.000035
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<div class="ContentPasted0"> Total force = 1.721481 Total SCF correction = 0.000014
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<div class="ContentPasted0"> Total force = 1.771077 Total SCF correction = 0.000035
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<div class="ContentPasted0"> Total force = 1.783843 Total SCF correction = 0.000038
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<div class="ContentPasted0"> Total force = 1.787049 Total SCF correction = 0.000045</div>
<div class="ContentPasted0"> Total force = 1.787844 Total SCF correction = 0.000099
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<div class="ContentPasted0"> Total force = 1.788047 Total SCF correction = 0.000158</div>
<div class="ContentPasted0"> Total force = 1.788094 Total SCF correction = 0.000006</div>
<div class="ContentPasted0"> Total force = 1.721474 Total SCF correction = 0.000058</div>
<div class="ContentPasted0"> Total force = 1.771077 Total SCF correction = 0.000070</div>
<div class="ContentPasted0"> Total force = 1.783843 Total SCF correction = 0.000016</div>
<div class="ContentPasted0"> Total force = 1.787049 Total SCF correction = 0.000036</div>
<div class="ContentPasted0"> Total force = 1.787844 Total SCF correction = 0.000068
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<div class="ContentPasted0"> Total force = 1.788047 Total SCF correction = 0.000117</div>
<div class="ContentPasted0"> Total force = 1.788094 Total SCF correction = 0.000286</div>
<div class="ContentPasted0"> Total force = 1.721480 Total SCF correction = 0.000099</div>
<div class="ContentPasted0"> Total force = 1.771077 Total SCF correction = 0.000050</div>
<div class="ContentPasted0"> Total force = 1.783843 Total SCF correction = 0.000058</div>
<div class="ContentPasted0"> Total force = 1.787048 Total SCF correction = 0.000058</div>
<div class="ContentPasted0"> Total force = 1.787845 Total SCF correction = 0.000140</div>
<div class="ContentPasted0"> Total force = 1.788046 Total SCF correction = 0.000172</div>
<div class="ContentPasted0"> Total force = 1.788094 Total SCF correction = 0.000004</div>
<div class="ContentPasted0"> Total force = 1.721474 Total SCF correction = 0.000055
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<div class="ContentPasted0"> Total force = 1.771077 Total SCF correction = 0.000035
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<div class="ContentPasted0"> Total force = 1.783843 Total SCF correction = 0.000039
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<div class="ContentPasted0"> Total force = 1.787049 Total SCF correction = 0.000045</div>
<div class="ContentPasted0"> Total force = 1.787844 Total SCF correction = 0.000103</div>
<div class="ContentPasted0"> Total force = 1.788046 Total SCF correction = 0.000162</div>
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<div class="ContentPasted0">without the option "assume_isolated = '2D' " the optimization can be performed without problems.
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<div class="ContentPasted0">The inputs are here: https://drive.google.com/file/d/1UOj-y4a1k9OQT1zHfVlSAR_YMNPJu_j6/view?usp=drive_link</div>
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<div class="ContentPasted0">The version of QE used is: develop - commit : 9ff5b55a (The compilation was successful)</div>
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<div class="ContentPasted0"> Computation node:</div>
<div class="ContentPasted0"> HP ProLiant SL230s Gen8</div>
<div class="ContentPasted0"> CPU: 2 x Intel Xeon E5-2660v2 @ 2,20GHz, 10 cores c/u</div>
<div class="ContentPasted0"> RAM 46 GB</div>
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<div class="ContentPasted0">configure lines</div>
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<div class="ContentPasted0">./configure --prefix=/home/aecheverri/apps/qsoftw/QE/dev-commit-9ff5b55a-impi-elpa-2023.05.001</div>
<div class="ContentPasted0">--enable-parallel --with-scalapack=intel --with-fox</div>
<div class="ContentPasted0">--with-elpa-lib="-L/home/aecheverri/apps/lib/elpa/2023.05.001-avx-impi-intel-2022/lib -lelpa"</div>
<div class="ContentPasted0">--with-elpa-include="/home/aecheverri/apps/lib/elpa/2023.05.001-avx-impi-intel-2022/include/elpa-2023.05.001/modules -I${MKLROOT}/include/intel64/lp64 "</div>
<div class="ContentPasted0">CFLAGS="-O3 -axAVX,CORE-AVX512 -fp-model=source " FFLAGS="-O2 -axAVX,CORE-AVX512 -fp-model=source -assume byterecl -g -traceback "</div>
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<div class="ContentPasted0">best regards</div>
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Wilver<br>
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