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How to calculate the reference energy of isolated atom in VASP
#32
I am using the MACE-OMAT-0 (VASP54 ) foundation model. I am just wondering how do the E0s is calculated in this model. I can see the following information when I run the training. Is it possible to provide an example how to obatin these values? For example, do I need to use ISPIN=2 (spin-polarized) for all atoms.
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Dear MACE developers,
I am using the MACE-OMAT-0 (VASP54 ) foundation model. I am just wondering how do the E0s is calculated in this model. I can see the following information when I run the training. Is it possible to provide an example how to obatin these values? For example, do I need to use ISPIN=2 (spin-polarized) for all atoms.
2025-04-29 16:29:21.026 INFO: Atomic Energies used (z: eV) for head pt_head: {1: -1.11734008, 3: -0.29754725, 4: -0.01781697, 5: -0.26885011, 6: -1.26173507, 7: -3.12438806, 8: -1.54838784, 9: -0.51882044, 11: -0.22883163, 12: -0.00951015, 13: -0.21630193, 14: -0.8263903, 15: -1.88816619, 16: -0.89160769, 17: -0.25828273, 19: -0.22697913, 20: -0.0927795, 21: -2.11396364, 22: -2.50054871, 23: -3.70477179, 24: -5.60261985, 25: -5.32541181, 26: -3.52004933, 27: -1.93555024, 28: -0.9351969, 29: -0.60025846, 30: -0.1651332, 31: -0.32990651, 32: -0.77971828, 33: -1.68367812, 34: -0.76941032, 35: -0.22213843, 36: -0.0335879, 37: -0.1881724, 38: -0.06826294, 39: -2.17084228, 40: -2.28579303, 41: -3.13429753, 42: -4.60211419, 43: -3.45201492, 44: -2.38073513, 45: -1.46855515, 46: -1.4773126, 47: -0.33954585, 48: -0.16843877, 49: -0.35470981, 50: -0.83642657, 51: -1.41101987, 52: -0.65740879, 53: -0.18964571, 54: -0.00857582, 55: -0.13771876, 56: -0.03457659, 57: -0.45580806, 58: -1.3309175, 59: -0.29671824, 60: -0.30391193, 61: -0.30898427, 62: -0.25470891, 63: -8.38001538, 64: -10.38896525, 65: -0.3059505, 66: -0.30676216, 67: -0.30874667, 68: -0.31610927, 69: -0.25190039, 70: -0.06431414, 71: -0.31997586, 72: -3.52770927, 73: -3.54492209, 74: -4.65658356, 75: -4.70108713, 76: -2.88257209, 77: -1.46779304, 78: -0.50269936, 79: -0.28801193, 80: -0.12454674, 81: -0.31737194, 82: -0.77644932, 83: -1.32627283, 89: -0.26827152, 90: -0.90817426, 91: -2.47653193, 92: -4.90438537, 93: -7.63378961, 94: -10.77237713}
Thank you for your attention.
Best wishes,
Kang
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