dft_tools/test/plovasp/vaspio/POSCAR.complex

NdNiO3
1.0
        5.3871197701         0.0000000000         0.0000000000
        0.0000000000         5.3826699257         0.0000000000
        0.0000000000         0.0000000000         7.6093997955
   Nd   Ni    O
    4    4   12
Direct
     0.995800018         0.035000000         0.250000000
     0.004199982         0.964999974         0.750000000
     0.495800018         0.465000004         0.750000000
     0.504199982         0.535000026         0.250000000
     0.500000000         0.000000000         0.000000000
     0.000000000         0.500000000         0.000000000
     0.500000000         0.000000000         0.500000000
     0.000000000         0.500000000         0.500000000
     0.069300003         0.489699990         0.250000000
     0.930700004         0.510300040         0.750000000
     0.569299996         0.010300010         0.750000000
     0.430700004         0.989699960         0.250000000
     0.716600001         0.287099987         0.039500002
     0.283399999         0.712900043         0.960500002
     0.216600001         0.212900013         0.960500002
     0.783399999         0.787099957         0.039500002
     0.283399999         0.712900043         0.539499998
     0.716600001         0.287099987         0.460500002
     0.783399999         0.787099957         0.460500002
     0.216600001         0.212900013         0.539499998
Added consistency check for projected shells Added a check to 'check_data_consistency()' that verifies that each shell contains only one sort of ions. Also added a non-functioning test (implementation is commented) for the function. It requires a full set of VASP files for an example with multiple atom sorts. 2015-09-16 11:40:01 +02:00			`NdNiO3`
			`1.0`
			`5.3871197701 0.0000000000 0.0000000000`
			`0.0000000000 5.3826699257 0.0000000000`
			`0.0000000000 0.0000000000 7.6093997955`
			`Nd Ni O`
			`4 4 12`
			`Direct`
			`0.995800018 0.035000000 0.250000000`
			`0.004199982 0.964999974 0.750000000`
			`0.495800018 0.465000004 0.750000000`
			`0.504199982 0.535000026 0.250000000`
			`0.500000000 0.000000000 0.000000000`
			`0.000000000 0.500000000 0.000000000`
			`0.500000000 0.000000000 0.500000000`
			`0.000000000 0.500000000 0.500000000`
			`0.069300003 0.489699990 0.250000000`
			`0.930700004 0.510300040 0.750000000`
			`0.569299996 0.010300010 0.750000000`
			`0.430700004 0.989699960 0.250000000`
			`0.716600001 0.287099987 0.039500002`
			`0.283399999 0.712900043 0.960500002`
			`0.216600001 0.212900013 0.960500002`
			`0.783399999 0.787099957 0.039500002`
			`0.283399999 0.712900043 0.539499998`
			`0.716600001 0.287099987 0.460500002`
			`0.783399999 0.787099957 0.460500002`
			`0.216600001 0.212900013 0.539499998`