Lamed 发表于 2022-7-28 23:13:21

Fermi面计算求教

我在使用VASPKIT重复文献计算时,得到FERMISURFACE.bxsf之后使用XCrySDen打开发现仅有一条能带并且只显示了L点的简并度为4,如果需要显示其他点的简并度仅通过移动Fermi能级的位置似乎没办法做到。之前计算Fermi面的时候并没有出现只显示一条能带的情况,不知道这个是计算错误还是特殊情况,希望大家能帮我解答一下,非常感谢!data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAiMAAAGXCAYAAABhmVBPAAAUDklEQVR4nO3d4VLbaLCuUelU7v8CfLM6P3bE9maMMcTu92v3WlXUowRiKGBaHclk9uM4jg0AIOT/pT8AAGA2ywgAEGUZAQCiLCMAQJRlBACIsowAAFGWEQAgyjICAERZRgCAKMsIABBlGQEAoiwjAECUZQQAiLKMAABRlhEAIMoyAgBEWUYAgCjLCAAQZRkBAKIsIwBAlGUEAIiyjAAAUX/SH8Aq9n1PfwgAEHMcR+x9uzKyWUQAIHkudGXkSnIrhMnOIei/QchI/6XclREAIMoyAgBEWUYAgCjLCAAQZRkBAKIsI1f2ff94OV0uF8eOHRccX1vh43Hs+N2Pb53zUvbDz9L5sUIARkufB10ZAZbw1VUS4P25MrLlN0IASEqfB10ZAQCiLCPAEtymgbncptnyl6cAICl9HnRlBACI8n/tpc4CP8sONOSq9dtzZYR652BRVf2ujGAZodZx/M8VElXVR8oIlhFqpQebqvYqI1hGqJUebKraq4xgGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojWEaolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJl5Mq+7x8vp8vl4viJx/HBpqq9usjsesfjW+e8lP04/n61Bzu/ED4VL3Z+w68w4FS1R8+ZwUulz4OujFArPdhUtVcZwTJCrfRgU9VeZQTLCLXSg01Ve5URLCPUSg82Ve1VRrCMUCs92FS1VxnBMkKt9GBT1V5lBMsItdKDTVV7lREsI9RKDzZV7VVGsIxQKz3YVLVXGcEyQq30YFPVXmUEywi10oNNVXuVESwj1EoPNlXtVUawjFArPdhUtVcZwTJCrfRgU9VeZQTLCLXSg01Ve5UR/qQ/gG3btn3fP46PL775rt/m1tvee4xHHp8i6cGmqr3KCPFlZN/37fNS8dXCcG9R+eoxfvL4FEgPNlXtV97euNs0FpGwFQabqvYpI8SvjPzEv9xuOf+sZSQsPdhUtV95e/Fl5DiO7dbzQW693bWf3G65d9vm89s9+v75pRUGm6r2KU/zyLk2ZYnbNMdxfLy86vGf4XK5OP7H4/hgU9VeXWR2vdPxivZjsb/yf3Xl4rdPUn3kCaxu4RT5+3leYsCpao+eM4OXSp8H41dGVr5sxAukB5uq9iojLPecka+uYtx7u9++joD0YFPVXmWE+DKybdv26L8rcm+R+O3rKJYebKrar7y9+G0ahllhsKlqnzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJlhFrpwaaqvcoIlhFqpQebqvYqI1hGqJUebKraq4xgGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojWEaolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJl5Mq+7x8vp8vl4viJx/HBpqq9usjsesfjW+e8lP04/n61Bzu/ED4VL3Z+w68w4FS1R8+ZwUulz4OujFArPdhUtVcZwTJCrfRgU9VeZQTLCLXSg01Ve5URLCPUSg82Ve1VRrCMUCs92FS1VxnBMkKt9GBT1V5lBMsItdKDTVV7lREsI9RKDzZV7VVGsIxQKz3YVLVXGcEyQq30YFPVXmUEywi10oNNVXuVESwj1EoPNlXtVUawjFArPdhUtVcZwTJCrfRgU9VeZQTLCLXSg01Ve5URLCPUSg82Ve1VRrCMUCs92FS1VxnBMkKt9GBT1V5lBMsItdKDTVV7lREsI9RKDzZV7VVGsIxc2ff94+V0uVwcP/E4PthUtVcXmV3veHzrnJeyH8ffr/Zg5xfCp+LFzm/4FQacqvboOTN4qfR50JURaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJlhFrpwaaqvcoIlhFqpQebqvYqI1hGqJUebKraq4xgGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojWEaolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMsKf9Aewbdu27/vH8fHFN9/129x623uP8cjjUyQ92FS1Vxkhvozs+759XipuLQz3Fox7j/Ho41MkPdhUtV95ey1v03xeKCwXjaww2FS1TxkhfmXkOI7tWbdRzsexnCwsPdhUtV95e/Fl5Ke3Ue69/tatmc/Lzncfy1csOE+ywmBT1T7laR49Fya0vE3zU8dxfLz8i8vl4vgfj+ODTVV7dZHZ9U7HK9qP8F/5n3Fl5CeP8dWf37bt7vvlCf5+npcYcKrao+fM4KXS58FWV0Z+85MwK1+WGik92FS1Vxkh/pyRe09gfXT5uPcYz3yCLE+QHmyq2quMEF9Gtm3bvntC6ndv9y+vo1h6sKlqv/L2Wt2m4Q2sMNhUtU8ZwTJCrfRgU9VeZQTLCLXSg01Ve5URLCPUSg82Ve1VRrCMUCs92FS1VxnBMkKt9GBT1V5lBMsItdKDTVV7lREsI9RKDzZV7VVGsIxQKz3YVLVXGcEyQq30YFPVXmUEywi10oNNVXuVESwj1EoPNlXtVUawjFArPdhUtVcZwTJCrfRgU9VeZQTLCLXSg01Ve5URLCPUSg82Ve1VRrCMUCs92FS1VxnBMnJl3/ePl9PlcnH8xOP4YFPVXl1kdr3j8a1zXsp+HH+/2oOdXwifihc7v+FXGHCq2qPnzOCl0udBV0aolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJlhFrpwaaqvcoIlhFqpQebqvYqI1hGqJUebKraq4xgGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojWEaolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJlhFrpwaaqvcoIfxLvdN/3m79/+MZ7f+nBpqq9ygixKyPHcfznJW3f94+X0+VycfzE4/hgU9VeXWR2vePxrXNeyn4EtoB937cVlo/T+YVY6WN6S+c3/AoDTlV79JwZvFT6POg5I9RKDzZV7VVGiDxnZNu27dZlIVcmBkgPNlXtVUaILSMWj6HSg01V+5W35zYNtVYYbKrap4xgGaFWerCpaq8ygueMUCs92FS1VxkhsoxYOgZLDzZV7Vfents01FphsKlqnzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJlhFrpwaaqvcoIlhFqpQebqvYqI1hGqJUebKraq4wQ+xdYTz/5l1iv3/b6bb57jK/+HAHpwaaqvcoI8WXk83Jwa7E4f//zgnH++t5j3PtzBKQHm6r2K29vqds0z1gUPj+GxWMxKww2Ve1TRohfGalyXi2xnISlB5uq9itvb5ll5LurIsdxbF/dwnnkMc7fv/c29x7fEvMkKww2Ve1Tnua7c2jSUrdpvnMcx8dLwuVycfyPx/HBpqq9usjseqfjFe3HIn/l/+nzRW69/SO/99XbbNv2o/fPL/z9PC8x4FS1R8+ZwUulz4NLXBl5ZBH5l1s0LCQ92FS1VxlhmeeM3PL5x3d/8++F/PbP8SLpwaaqvcoISywj3z3p9Lu3+5fXUSw92FS1X3l7S9ymYZAVBpuq9ikjWEaolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJlhFrpwaaqvcoIlhFqpQebqvYqI1hGqJUebKraq4xgGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojWEaolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRq7s+/7xcrpcLo6feBwfbKraq4vMrnc8vnXOS9mP4+9Xe7DzC+FT8WLnN/wKA05Ve/ScGbxU+jzoygi10oNNVXuVESwj1EoPNlXtVUawjFArPdhUtVcZwTJCrfRgU9VeZQTLCLXSg01Ve5URLCPUSg82Ve1VRrCMUCs92FS1VxnBMkKt9GBT1V5lBMsItdKDTVV7lREsI9RKDzZV7VVGsIxQKz3YVLVXGcEyQq30YFPVXmUEywi10oNNVXuVESwj1EoPNlXtVUawjFArPdhUtVcZwTJCrfRgU9VeZQTLCLXSg01Ve5URLCPUSg82Ve1VRrCMUCs92FS1VxnBMkKt9GBT1V5lBMvIlX3fP15Ol8vF8ROP44NNVXt1kdn1jse3znkp+3H8/WoPdn4hfCpe7PyGX2HAqWqPnjODl0qfB10ZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJlhFrpwaaqvcoIlhFqpQebqvYqI1hGqJUebKraq4xgGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojWEaolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiP8SX8A+77/5/eOL74Br9/289t89bqfPD4F0oNNVXuVEeLLyL2l4vPvf14yzl/fe92jj0+R9GBT1X7l7S11m+bzUnHtGVcz7j0+RVYYbKrap4yw1DLyKEtFY+nBpqq9ygjx2zSnRxeM3y4ij/y5e7dwLD9Pkh5sqtqrPM3KT1NodWUkfUXkcrk4/sfj+GBT1V5dZHa90/GK9mORv/J/t2jce/29J7A++ue3bbv7/nmCv5/nJQacqvboOTN4qfR5cIkrI6++4pG+osKV9GBT1V5lhGWeM3LLrSse165/fPfev0HCQtKDTVV7lRGWWEYe+XHe7xaMe6+3nCwkPdhUtV95e0vcpmGQFQabqvYpI1hGqJUebKraq4xgGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojWEaolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJlhFrpwaaqvcoIlhFqpQebqvYqI1hGqJUebKraq4xgGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojWEau7Pv+8XK6XC6On3gcH2yq2quLzK53PL51zkvZj+PvV3uw8wvhU/Fi5zf8CgNOVXv0nBm8VPo86MoItdKDTVV7lREsI9RKDzZV7VVGsIxQKz3YVLVXGcEyQq30YFPVXmUEywi10oNNVXuVESwj1EoPNlXtVUawjFArPdhUtVcZwTJCrfRgU9VeZQTLCLXSg01Ve5URLCPUSg82Ve1VRrCMUCs92FS1VxnBMkKt9GBT1V5lBMsItdKDTVV7lREsI9RKDzZV7VVGsIxQKz3YVLVXGcEyQq30YFPVXmUEywi10oNNVXuVESwj1EoPNlXtVUawjFArPdhUtVcZwTJCrfRgU9VeZQTLyJV93z9eTpfLxfETj+ODTVV7dZHZ9Y7Ht855Kftx/P1qD3Z+IXwqXuz8hl9hwKlqj54zg5dKnwddGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojWEaolR5sqtqrjGAZoVZ6sKlqrzKCZYRa6cGmqr3KCJYRaqUHm6r2KiNYRqiVHmyq2quMYBmhVnqwqWqvMoJlhFrpwaaqvcoIlhFqpQebqvYqI1hGqJUebKraq4xgGaFWerCpaq8ygmWEWunBpqq9ygiWEWqlB5uq9iojLLGM7Pv+8fLo2//0dY8+Ni+WHmyq2quM8Cf9Aez7vh3H8eWvb739T15nCVlMerCpar/y9pa4MnLtu0Xkq9d/9brjOO4+JsVWGGyq2qeMsMwy8pPbNDSWHmyq2quMEL9Ns23bdn1V46srHL+5KvKbj+Mrrq48SXqwqWqv8jQr/4V/iSsj353oKxaRR1wuF8f/eLxt2/8OGFXV77qtMbve6XhF+xH+K/8jT2D9aps7juPu6+69n1uP7+oHABOlz4NL3Kb5zr3F4idLBwCwnvhtmvPqxvny+SoJMMPql5GB14nfpllB+vIUACSlz4PxKyMAwGyWEWAJbtPAXG7TbPnLUzCd/wYhK/3foCsjAECUZQQAiLKMAABRlhEAIMoyAgBEWUYAgKgW/2+aKv75ecjy3yDM5MrI5t82AIDkudCVkb8sJACQ4coIABBlGQEAoiwjAECUZQQAiLKMAEvwY70wl5+mAaIsIYArI0DUcRx+tB6Gs4wAAFGWEQAgyjICAERZRgCAKMsIABBlGQEAoiwjwBL8eC/MZRkBAKIsIwBAlGUEAIiyjAAAUZYRACDKMgIARFlGAIAoywgAEGUZAQCiLCMAQJRlBACIsowAAFGWEQAgyjICAERZRgCAKMsIABBlGYHh9n3/z8ur3s+jr7v360cf59E/A+T9SX8AQN5xHP/n1/u+/+f3VrHqxwX8nisjwLe+umpy/vqrKyqvuNJy62O493E98vG88ooQ8D1XRoC7Pl8luffre8f3HMfx5dWYe1dpvnoftx7v0Y/TlReo58oI8J/njFyfkL87OT9y8v7JCf58/z+9UlH9cQLP48oI8O1zRt75Fsb14mMZgQzLCHBX1WLy+dbKvVs3r3jf2+Y2DaS4TQO8XMWVld++j3e+6gNduDIC/OeE/Pk5I989OfSWz7c/XnHS/+59/ObjBOrth//6AIAgt2kAgCjLCAAQZRkBAKIsIwBAlGUEAIiyjAAAUZYRACDKMgIARFlGAIAoywgAEGUZAQCi/j/VF89lPfYdmwAAAABJRU5ErkJggg==

Lamed 发表于 2022-7-28 23:14:17

XCrySDen显示如下所示
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

vaspkit 发表于 2022-7-31 17:02:49

只能通过FERMI_ENERGY.in调整Fermi能级,因为FERMISURFACE.bxsf并未包含所有能带的格点数据。

Lamed 发表于 2022-8-14 11:27:32

vaspkit 发表于 2022-7-31 17:02
只能通过FERMI_ENERGY.in调整Fermi能级,因为FERMISURFACE.bxsf并未包含所有能带的格点数据。 ...

好的 非常感谢 我再去试试看
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