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General Questions and Answers / Can I use SGGA+U Exchange-correlation potential for transport calculation?
« on: November 30, 2011, 08:36 »
I calculated transmission spectrum of fe/mgo/fe magnetic tunnel junction using the SGGA+U Exchange-correlation potential for Mg, but the result seems wrong:
energy (eV) T(up) T(down)
-2.000000e+00 7.359234e-02 1.575396e-02
-1.900000e+00 4.752671e-02 3.328986e-02
-1.800000e+00 3.876577e-02 3.769258e-02
-1.700000e+00 5.075683e-02 7.200586e-02
-1.600000e+00 4.783458e-02 7.238770e-02
-1.500000e+00 6.749334e-02 8.836559e-02
-1.400000e+00 1.207360e-01 1.279868e-01
-1.300000e+00 1.755151e-01 1.565134e-01
-1.200000e+00 2.025906e-01 1.246247e-01
-1.100000e+00 2.976305e-01 1.338918e-01
-1.000000e+00 2.001293e-01 1.287574e-01
-9.000000e-01 2.268985e-01 1.274554e-01
-8.000000e-01 1.548494e-01 7.139636e-02
-7.000000e-01 1.446821e-01 1.005546e-01
-6.000000e-01 1.072199e-01 5.061934e-02
-5.000000e-01 8.161175e-02 4.926054e-02
-4.000000e-01 7.442812e-02 1.562091e-02
-3.000000e-01 6.174792e-02 8.025265e-03
-2.000000e-01 3.476308e-02 2.165560e-03
-1.000000e-01 3.328062e-02 2.250245e-03
0.000000e+00 1.576522e-02 1.952985e-03
1.000000e-01 2.109151e-02 3.575160e-04
2.000000e-01 7.334028e-03 8.772420e-04
3.000000e-01 4.601747e-03 8.120860e-06
4.000000e-01 1.030548e-02 1.016774e-05
5.000000e-01 1.381889e-02 3.465895e-05
6.000000e-01 8.526817e-03 9.408154e-05
7.000000e-01 1.546726e-03 6.761147e-08
8.000000e-01 1.867503e-04 1.264305e-08
9.000000e-01 4.622378e-05 3.432443e-09
1.000000e+00 1.525821e-05 1.059971e-09
1.100000e+00 5.868977e-06 3.507419e-10
1.200000e+00 2.477182e-06 1.242672e-10
1.300000e+00 1.109999e-06 5.010421e-11
1.400000e+00 5.169824e-07 2.574732e-11
1.500000e+00 2.465086e-07 1.854089e-11
1.600000e+00 1.189180e-07 1.671491e-10
1.700000e+00 5.748862e-08 3.517107e-11
1.800000e+00 2.766303e-08 8.078225e-10
1.900000e+00 1.323612e-08 6.729046e-09
2.000000e+00 6.379466e-09 2.075338e-08
and the calculated transmission spectrum without hubbard u is:
energy ( eV) T(up) T(down)
-2.000000e+00 2.192314e-13 2.699950e-11
-1.900000e+00 1.159918e-13 2.312347e-10
-1.800000e+00 1.909143e-13 4.977940e-11
-1.700000e+00 6.634284e-14 4.964251e-11
-1.600000e+00 8.036492e-14 2.968821e-11
-1.500000e+00 4.031784e-13 1.144877e-11
-1.400000e+00 1.754009e-12 5.143252e-09
-1.300000e+00 1.335622e-10 6.444458e-12
-1.200000e+00 1.250935e-07 7.796190e-12
-1.100000e+00 3.064643e-09 8.962319e-12
-1.000000e+00 4.067027e-09 9.051339e-12
-9.000000e-01 7.235466e-09 9.229104e-12
-8.000000e-01 1.032260e-08 1.355638e-11
-7.000000e-01 1.056395e-08 7.930413e-12
-6.000000e-01 1.125172e-08 7.050996e-12
-5.000000e-01 1.320135e-08 1.051105e-11
-4.000000e-01 1.669488e-08 9.097804e-12
-3.000000e-01 2.235478e-08 1.680387e-12
-2.000000e-01 3.144456e-08 1.079387e-12
-1.000000e-01 4.618436e-08 1.181674e-12
0.000000e+00 7.052900e-08 3.071133e-12
1.000000e-01 1.119533e-07 1.215069e-11
2.000000e-01 1.835724e-07 6.310866e-11
3.000000e-01 3.138680e-07 3.397042e-10
4.000000e-01 5.625070e-07 1.690368e-09
5.000000e-01 1.067489e-06 7.922923e-09
6.000000e-01 2.176246e-06 3.772807e-08
7.000000e-01 4.871430e-06 2.208804e-07
8.000000e-01 1.241580e-05 2.541869e-06
9.000000e-01 3.863144e-05 1.034904e-03
1.000000e+00 1.739469e-04 6.224177e-03
1.100000e+00 1.886715e-03 5.034524e-03
1.200000e+00 6.564475e-03 3.269805e-03
1.300000e+00 8.198202e-03 2.480162e-03
1.400000e+00 9.490935e-03 3.637451e-03
1.500000e+00 1.284054e-02 3.401341e-03
1.600000e+00 1.978573e-02 3.150266e-03
1.700000e+00 2.558336e-02 2.134390e-03
1.800000e+00 2.911208e-02 4.348823e-03
1.900000e+00 3.081802e-02 7.713965e-03
2.000000e+00 3.414162e-02 1.059903e-02
Is it reliable using SGGA+U Exchange-correlation potential for transport calculation?
energy (eV) T(up) T(down)
-2.000000e+00 7.359234e-02 1.575396e-02
-1.900000e+00 4.752671e-02 3.328986e-02
-1.800000e+00 3.876577e-02 3.769258e-02
-1.700000e+00 5.075683e-02 7.200586e-02
-1.600000e+00 4.783458e-02 7.238770e-02
-1.500000e+00 6.749334e-02 8.836559e-02
-1.400000e+00 1.207360e-01 1.279868e-01
-1.300000e+00 1.755151e-01 1.565134e-01
-1.200000e+00 2.025906e-01 1.246247e-01
-1.100000e+00 2.976305e-01 1.338918e-01
-1.000000e+00 2.001293e-01 1.287574e-01
-9.000000e-01 2.268985e-01 1.274554e-01
-8.000000e-01 1.548494e-01 7.139636e-02
-7.000000e-01 1.446821e-01 1.005546e-01
-6.000000e-01 1.072199e-01 5.061934e-02
-5.000000e-01 8.161175e-02 4.926054e-02
-4.000000e-01 7.442812e-02 1.562091e-02
-3.000000e-01 6.174792e-02 8.025265e-03
-2.000000e-01 3.476308e-02 2.165560e-03
-1.000000e-01 3.328062e-02 2.250245e-03
0.000000e+00 1.576522e-02 1.952985e-03
1.000000e-01 2.109151e-02 3.575160e-04
2.000000e-01 7.334028e-03 8.772420e-04
3.000000e-01 4.601747e-03 8.120860e-06
4.000000e-01 1.030548e-02 1.016774e-05
5.000000e-01 1.381889e-02 3.465895e-05
6.000000e-01 8.526817e-03 9.408154e-05
7.000000e-01 1.546726e-03 6.761147e-08
8.000000e-01 1.867503e-04 1.264305e-08
9.000000e-01 4.622378e-05 3.432443e-09
1.000000e+00 1.525821e-05 1.059971e-09
1.100000e+00 5.868977e-06 3.507419e-10
1.200000e+00 2.477182e-06 1.242672e-10
1.300000e+00 1.109999e-06 5.010421e-11
1.400000e+00 5.169824e-07 2.574732e-11
1.500000e+00 2.465086e-07 1.854089e-11
1.600000e+00 1.189180e-07 1.671491e-10
1.700000e+00 5.748862e-08 3.517107e-11
1.800000e+00 2.766303e-08 8.078225e-10
1.900000e+00 1.323612e-08 6.729046e-09
2.000000e+00 6.379466e-09 2.075338e-08
and the calculated transmission spectrum without hubbard u is:
energy ( eV) T(up) T(down)
-2.000000e+00 2.192314e-13 2.699950e-11
-1.900000e+00 1.159918e-13 2.312347e-10
-1.800000e+00 1.909143e-13 4.977940e-11
-1.700000e+00 6.634284e-14 4.964251e-11
-1.600000e+00 8.036492e-14 2.968821e-11
-1.500000e+00 4.031784e-13 1.144877e-11
-1.400000e+00 1.754009e-12 5.143252e-09
-1.300000e+00 1.335622e-10 6.444458e-12
-1.200000e+00 1.250935e-07 7.796190e-12
-1.100000e+00 3.064643e-09 8.962319e-12
-1.000000e+00 4.067027e-09 9.051339e-12
-9.000000e-01 7.235466e-09 9.229104e-12
-8.000000e-01 1.032260e-08 1.355638e-11
-7.000000e-01 1.056395e-08 7.930413e-12
-6.000000e-01 1.125172e-08 7.050996e-12
-5.000000e-01 1.320135e-08 1.051105e-11
-4.000000e-01 1.669488e-08 9.097804e-12
-3.000000e-01 2.235478e-08 1.680387e-12
-2.000000e-01 3.144456e-08 1.079387e-12
-1.000000e-01 4.618436e-08 1.181674e-12
0.000000e+00 7.052900e-08 3.071133e-12
1.000000e-01 1.119533e-07 1.215069e-11
2.000000e-01 1.835724e-07 6.310866e-11
3.000000e-01 3.138680e-07 3.397042e-10
4.000000e-01 5.625070e-07 1.690368e-09
5.000000e-01 1.067489e-06 7.922923e-09
6.000000e-01 2.176246e-06 3.772807e-08
7.000000e-01 4.871430e-06 2.208804e-07
8.000000e-01 1.241580e-05 2.541869e-06
9.000000e-01 3.863144e-05 1.034904e-03
1.000000e+00 1.739469e-04 6.224177e-03
1.100000e+00 1.886715e-03 5.034524e-03
1.200000e+00 6.564475e-03 3.269805e-03
1.300000e+00 8.198202e-03 2.480162e-03
1.400000e+00 9.490935e-03 3.637451e-03
1.500000e+00 1.284054e-02 3.401341e-03
1.600000e+00 1.978573e-02 3.150266e-03
1.700000e+00 2.558336e-02 2.134390e-03
1.800000e+00 2.911208e-02 4.348823e-03
1.900000e+00 3.081802e-02 7.713965e-03
2.000000e+00 3.414162e-02 1.059903e-02
Is it reliable using SGGA+U Exchange-correlation potential for transport calculation?