Hello all,I'm calculating the polarization of 5 cells of PbTiO3, I have set up the one unit cell correctly and got all of the properties in a good agreement as in literature. But when I tried to calculate the polarization of the 5 cells, I got this error when I run the nscf:error: too many bands are not converged,The way I constructed the 5 cells is by adding c/a for the z-components of the 2nd cell, 2c/a for the z-components of the 3rd cell, 3c/z for the z-components of the 4th cell, 4c/a for the z-components of the 5th cell. see this:1cell : ATOMIC_POSITIONS Pb 0.000000000 0.000000000 -0.011923470 Ti 0.498189800 0.498189800 0.542939650 O 0.498189800 0.498189800 0.085663538 O 0.498189800 0.000000000 0.642799807 O 0.000000000 0.498189800 0.642799807
CELL_PARAMETERS (alat) 0.996379599 0.000000000 0.000000000 0.000000000 0.996379599 0.000000000 0.000000000 0.000000000 1.082777316 5cells: ATOMIC_POSITIONS Pb 0.0000000 0.0000000 -0.01192347 Ti 0.4981898 0.4981898 0.54293965 O 0.4981898 0.4981898 0.085663538 O 0.4981898 0.0000000 0.642799807 O 0.0000000 0.4981898 0.642799807 Pb 0.0000000 0.0000000 1.06807653 Ti 0.4981898 0.4981898 1.62293965 O 0.4981898 0.4981898 1.165663538 O 0.4981898 0.0000000 1.722799807 O 0.0000000 0.4981898 1.722799807 Pb 0.0000000 0.0000000 2.14807653 Ti 0.4981898 0.4981898 2.70293965 O 0.4981898 0.4981898 2.245663538 O 0.4981898 0.0000000 2.802799807 O 0.0000000 0.4981898 2.802799807 Pb 0.0000000 0.0000000 3.22807653 Ti 0.4981898 0.4981898 3.78293965 O 0.4981898 0.4981898 3.325663538 O 0.4981898 0.0000000 3.882799807 O 0.0000000 0.4981898 3.882799807 Pb 0.0000000 0.0000000 4.30807653 Ti 0.4981898 0.4981898 4.86293965 O 0.4981898 0.4981898 4.405663538 O 0.4981898 0.0000000 4.962799807 O 0.0000000 0.4981898 4.962799807 CELL_PARAMETERS (alat) 0.996379599 0.000000000 0.000000000 0.000000000 0.996379599 0.000000000 0.000000000 0.000000000 5.413886650 Is there any problems with the construction of the supercell?
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