Is it a bug? The optimized lattice constants of vdW-DF is so different from
those of vdw1, namely,
When I set input_dft = 'vdw-DF', I got the
total stress (Ry/bohr**3) (kbar) P=
0.03
0.00000033 0.00000000 0.00000000 0.05 0.00 0.00
0.00000000 0.00000033 0.00000000 0.00 0.05 0.00
0.00000000 0.00000000 -0.00000003 0.00 0.00 0.00
CELL_PARAMETERS (alat= 4.68000000)
1.000251032 0.000000003 0.000000000
-0.500125514 0.866242806 0.000000000
0.000000000 0.000000000 2.845991200
However, I set input_dft = 'vdw1', I got the
total stress (Ry/bohr**3) (kbar) P=
-0.01
-0.00000002 0.00000000 0.00000000 0.00 0.00 0.00
0.00000000 -0.00000002 0.00000000 0.00 0.00 0.00
0.00000000 0.00000000 -0.00000007 0.00 0.00 -0.01
CELL_PARAMETERS (alat= 4.68000000)
1.292794235 -0.000000090 0.000000000
-0.646397196 1.119592604 0.000000000
0.000000000 0.000000000 3.034982637
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