[QE-users] problems optimizing 2d material with option . ¿ possible bug?

[Wilber Muriel]

Dear QE Developers

I am performing a geometric optimization (vc-relax) for a 2D material, using the option "assume_isolated = '2D' " and "cell_dofree ="2Dxy" " ,
and I noticed that the forces do not converge, after 19 steps the forces have not changed at all, which is unusual:

             Total force = 1.788117 Total SCF correction = 0.000035
      Total force = 1.721481 Total SCF correction = 0.000014
      Total force = 1.771077 Total SCF correction = 0.000035
      Total force = 1.783843 Total SCF correction = 0.000038
      Total force = 1.787049 Total SCF correction = 0.000045
      Total force = 1.787844 Total SCF correction = 0.000099
      Total force = 1.788047 Total SCF correction = 0.000158
      Total force = 1.788094 Total SCF correction = 0.000006
      Total force = 1.721474 Total SCF correction = 0.000058
      Total force = 1.771077 Total SCF correction = 0.000070
      Total force = 1.783843 Total SCF correction = 0.000016
      Total force = 1.787049 Total SCF correction = 0.000036
      Total force = 1.787844 Total SCF correction = 0.000068
      Total force = 1.788047 Total SCF correction = 0.000117
      Total force = 1.788094 Total SCF correction = 0.000286
      Total force = 1.721480 Total SCF correction = 0.000099
      Total force = 1.771077 Total SCF correction = 0.000050
      Total force = 1.783843 Total SCF correction = 0.000058
      Total force = 1.787048 Total SCF correction = 0.000058
      Total force = 1.787845 Total SCF correction = 0.000140
      Total force = 1.788046 Total SCF correction = 0.000172
      Total force = 1.788094 Total SCF correction = 0.000004
      Total force = 1.721474 Total SCF correction = 0.000055
      Total force = 1.771077 Total SCF correction = 0.000035
      Total force = 1.783843 Total SCF correction = 0.000039
      Total force = 1.787049 Total SCF correction = 0.000045
      Total force = 1.787844 Total SCF correction = 0.000103
      Total force = 1.788046 Total SCF correction = 0.000162

without the option "assume_isolated = '2D' " the optimization can be performed without problems.
The inputs are here: https://drive.google.com/file/d/1UOj-y4a1k9OQT1zHfVlSAR_YMNPJu_j6/view?usp=drive_link

The version of QE used is: develop - commit : 9ff5b55a (The compilation was successful)

 Computation node:
 HP ProLiant SL230s Gen8
 CPU: 2 x Intel Xeon E5-2660v2 @ 2,20GHz, 10 cores c/u
 RAM 46 GB

configure lines

./configure --prefix=/home/aecheverri/apps/qsoftw/QE/dev-commit-9ff5b55a-impi-elpa-2023.05.001
--enable-parallel --with-scalapack=intel --with-fox
--with-elpa-lib="-L/home/aecheverri/apps/lib/elpa/2023.05.001-avx-impi-intel-2022/lib -lelpa"
--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 "
CFLAGS="-O3 -axAVX,CORE-AVX512 -fp-model=source " FFLAGS="-O2 -axAVX,CORE-AVX512 -fp-model=source -assume byterecl -g -traceback "

best regards

Wilver
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