vasp怎样计算金属的铁电极化强度？

{"type":"doc","content":[{"type":"heading","attrs":{"id":"b85a99b6-c688-4469-91a3-44caf9d9eefb","textAlign":"inherit","indent":0,"level":1,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"vasp如何计算金属的铁电极化强度？"}]},{"type":"image","attrs":{"id":"fd5f2583-2953-4f8a-be9f-d1185ce78622","src":"https://developer.qcloudimg.com/http-save/audit-12559234/37626949fcc8855d23b2a6ef3a42fe5e.png","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"31985cb3-62b9-41e7-8176-5d4f90f93b23","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"c05dab8a-a05b-4030-8175-fea9230200aa","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"这个问题本身就是一个"},{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":"非常好的"概念陷阱""},{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"。"}]},{"type":"paragraph","attrs":{"id":"517a4f1a-9b9c-4efa-a7dd-e2c7c8c83e69","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}},{"type":"blockquote","attrs":{"id":"1deff25a-01ae-4d48-8299-a0dd884612e5","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"b0bff1c6-9748-419e-af74-7e2edc4a7262","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":"严格来说，大多数金属不存在传统意义上的铁电极化，因此 VASP 也无法直接计算金属的铁电极化强度。"}]},{"type":"paragraph","attrs":{"id":"0bf73c20-ec37-4e9f-bc03-f4f2ca5eda5d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"真正需要回答的问题其实是："},{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":""为什么金属不能定义铁电极化？如果实验上报道了金属铁电，又应该如何计算？""}]}]},{"type":"heading","attrs":{"id":"3c1e55e8-3f41-46a2-9c81-809d8ecc95ee","textAlign":"inherit","indent":0,"level":2,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"为什么绝缘体能定义极化？"}]},{"type":"paragraph","attrs":{"id":"2525ccc9-4292-4d09-8f43-890ecef0fc8a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"现代极化理论（Modern Theory of Polarization）认为："}]},{"type":"paragraph","attrs":{"id":"e86f30ea-e01d-4ca1-b21a-e1a8f794075d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"铁电极化不是"}]},{"type":"image","attrs":{"id":"4a30c99e-2f96-4216-b123-3d9bafc25d94","src":"https://developer.qcloudimg.com/http-save/audit-12559234/a252528e650add687f2250d3730efbc4.png","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"c34967f6-f631-4d33-ba98-9e43175e6046","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"这种经典偶极矩。"}]},{"type":"paragraph","attrs":{"id":"1b541459-645e-4e80-a199-6fb47a9f37d8","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"而是"}]},{"type":"image","attrs":{"id":"df9c8805-9300-4b84-9bd9-d3e258548a3f","src":"https://developer.qcloudimg.com/http-save/audit-12559234/af59a37828f315cf10dedd94ddabf840.png","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"77a1f680-6111-4d93-86e3-12a155876b67","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"其中电子部分来自 Berry Phase："}]},{"type":"image","attrs":{"id":"2c462174-4224-4355-9df0-1481b2c307c1","src":"https://developer.qcloudimg.com/http-save/audit-12559234/871e7f0b8a74ff6365b20214295cb4a2.png","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"76ea0557-c7c4-41ee-97ad-17137ee5f1a9","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"这里要求："}]},{"type":"paragraph","attrs":{"id":"2b0e3f6b-e843-4450-8473-4a0e8e1394b8","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":"所有占据能带与空带之间存在带隙。"}]},{"type":"paragraph","attrs":{"id":"02acfc6e-2ca4-498e-a2cf-869f0ed7fe40","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"为什么？"}]},{"type":"paragraph","attrs":{"id":"a7d4fa61-437b-4b4f-acdc-90979acbb31f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"因为 Berry phase 必须定义在"}]},{"type":"blockquote","attrs":{"id":"a7a7ef75-8be0-4dd4-9598-f8f5e8ac5b8f","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"5b09e4ff-9686-48cb-b1e8-09a86c368317","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":"完整占据的电子子空间（occupied manifold）"}]}]},{"type":"paragraph","attrs":{"id":"c9d46f24-99bc-4b06-92de-6167801300bb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"上。二、为什么金属不能？"}]},{"type":"paragraph","attrs":{"id":"99f62744-94eb-49fc-b96e-7d8f74ef6f4a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"金属最大的特点："}]},{"type":"paragraph","attrs":{"id":"b45915e6-5788-46b3-bfa8-6947ceb7790a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":"费米能级穿过能带。"}]},{"type":"paragraph","attrs":{"id":"a0c9f07a-90c6-4bb3-8747-805a6c07c9e5","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"于是"}]},{"type":"paragraph","attrs":{"id":"b50c29b5-7913-43fd-a7d1-d63635ef671b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"occupied band"}]},{"type":"paragraph","attrs":{"id":"8a63ce42-8d0c-46e9-95d6-7ecd20e5c65c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"和"}]},{"type":"paragraph","attrs":{"id":"026ef7bc-2e6d-4032-a314-48cb29b7580c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"unoccupied band"}]},{"type":"paragraph","attrs":{"id":"984616fa-6a0f-43b6-9d5e-0ad7c94cb7cb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"不断交换。"}]},{"type":"paragraph","attrs":{"id":"527a5268-81d7-437a-8631-bcd404bfb678","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"Berry connection"}]},{"type":"paragraph","attrs":{"id":"38e7753e-07b7-4273-a7c8-599b5af0f0bb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"e10d519a-0ca6-4452-81e1-cfe539325951","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"已经不能定义全局连续规范。"}]},{"type":"paragraph","attrs":{"id":"a6c71595-ac9a-49db-8dfc-c73f2f660e1b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"因此："}]},{"type":"blockquote","attrs":{"id":"b958815f-3843-4c5b-962d-f83cfd766cb5","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"74ab34d2-1b4a-4539-ba66-3ff7788f022f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"金属不存在严格定义的 Berry Phase 极化。"}]}]},{"type":"paragraph","attrs":{"id":"7ec576e5-7fae-4b4e-bcb3-0b07858f7b6e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"也就是说"}]},{"type":"paragraph","attrs":{"id":"4eed098e-8c71-40e1-ad06-259c9270feb7","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"VASP 的"}]},{"type":"codeBlock","attrs":{"id":"ecc13f6c-1a7d-4338-94e6-7e1660fa327b","language":"javascript","theme":"atom-one-dark","runtimes":0,"isHoverDragHandle":false,"key":"","languageByAi":"javascript"},"content":[{"type":"text","text":"LCALCPOL = .TRUE."}]},{"type":"paragraph","attrs":{"id":"4f40fc38-a657-4af7-8ee7-90eabe31283b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"对于普通金属根本没有理论基础。"}]},{"type":"paragraph","attrs":{"id":"c2408080-5587-4f9c-9ae3-10e9963bac96","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"通常程序都会直接报错或者得到没有物理意义的数据。"}]},{"type":"heading","attrs":{"id":"e2de4f5a-64c6-4eea-af43-adc6e86e315c","textAlign":"inherit","indent":0,"level":2,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"为什么有人说"金属铁电"？"}]},{"type":"paragraph","attrs":{"id":"53a14ef6-0bfb-4d31-8f91-e4c3d924dbfb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"这里就进入近年来比较热门的话题。"}]},{"type":"paragraph","attrs":{"id":"c0907d63-bdc3-45cf-b9ea-04b7d2746418","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"例如"}]},{"type":"bulletList","attrs":{"id":"064b2500-86d1-46a5-9b3a-46534b9f5b5d","isHoverDragHandle":false},"content":[{"type":"listItem","attrs":{"id":"25162ace-9172-4679-921b-9429d1f02f10"},"content":[{"type":"paragraph","attrs":{"id":"24a28fa1-57a4-4c59-8279-d23cc89545cc","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"LiOsO3"}]}]},{"type":"listItem","attrs":{"id":"1bcf46a9-b6d0-4f97-9a05-0fce2b8fe187"},"content":[{"type":"paragraph","attrs":{"id":"ceaf5242-4d51-4cd6-857d-0eb27795f124","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"WTe2"}]}]},{"type":"listItem","attrs":{"id":"99185a13-5b24-4a2d-bbbf-c5a3b9bce67b"},"content":[{"type":"paragraph","attrs":{"id":"14de66d4-a7d0-47b8-b2d2-2d37b576e376","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 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31)","background":""}}],"text":"某些极性金属"}]}]}]},{"type":"paragraph","attrs":{"id":"f2ad352e-062a-4503-9484-ac35f87cddeb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"这些论文都会写"}]},{"type":"blockquote","attrs":{"id":"efc455b6-4ded-456d-8c4a-4fd7feb102b4","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"a1b0d7c0-e19d-423c-808e-a3d022afd91c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"Ferroelectric metal"}]}]},{"type":"paragraph","attrs":{"id":"9f1ad5a8-beaa-4242-87be-7b5fdeb443e9","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"其实要分清："}]},{"type":"paragraph","attrs":{"id":"1eed5e8e-97c3-446c-8a28-a2ab7f216743","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"它们具有的是"}]},{"type":"blockquote","attrs":{"id":"adeaf7eb-eb21-4249-8665-59f05300e613","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"b594de64-99aa-478d-9e64-5ff783023c6a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":"极性晶体结构（polar distortion）"}]}]},{"type":"paragraph","attrs":{"id":"e8413517-722e-4894-8f0f-fadac893cb9d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"而不是"}]},{"type":"blockquote","attrs":{"id":"5bd8aae1-2004-4383-b098-2afcc46f880a","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"4d7a1df0-5553-49b7-8f10-656e871b05d6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"可严格定义 Berry 极化。"}]}]},{"type":"paragraph","attrs":{"id":"9be7921c-c89e-45a1-b1d7-d34a72c3c4d2","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"因为自由电子会屏蔽静电场。"}]},{"type":"paragraph","attrs":{"id":"6b6165e6-d0b9-457d-9f9c-77560de4baa2","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"因此："}]},{"type":"paragraph","attrs":{"id":"a30de867-864a-47bb-9bd8-856d739789c7","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"真正可以讨论的是"}]},{"type":"bulletList","attrs":{"id":"512d5bd1-e794-4d66-ad93-da9d5567a07a","isHoverDragHandle":false},"content":[{"type":"listItem","attrs":{"id":"f5e5dedd-ea80-47e0-8c1b-a33364457bee"},"content":[{"type":"paragraph","attrs":{"id":"763c51e2-ac03-4d41-950a-e20b099513dd","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"极性位移"}]}]},{"type":"listItem","attrs":{"id":"9c2e00c7-af22-4e3b-bff6-d56ab5d710a6"},"content":[{"type":"paragraph","attrs":{"id":"a94d9cda-621b-4252-8b8b-357edd803409","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 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31)","background":""}}],"text":"声子软模"}]}]},{"type":"listItem","attrs":{"id":"24c2673a-adf0-4a44-9e5c-49820281ec3b"},"content":[{"type":"paragraph","attrs":{"id":"d9e27774-065b-478b-b6b0-a5e34827a154","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"极化路径"}]}]}]},{"type":"paragraph","attrs":{"id":"f80390e3-2a11-4dae-9a35-3994c12ac658","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"而不是 Berry Phase 数值。"}]},{"type":"paragraph","attrs":{"id":"fd5d2468-838d-4e72-b66f-ad3332ce954c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"所以很多论文都会避免写"}]},{"type":"blockquote","attrs":{"id":"dc55f532-7312-49bd-abed-ab206cfd7198","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"e542b5d5-6708-4f4e-b903-662e6edb82b8","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"polarization = xx μC/cm²"}]}]},{"type":"paragraph","attrs":{"id":"362415fd-ec9d-4467-86dc-c0fe0f875052","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"而写"}]},{"type":"blockquote","attrs":{"id":"90f8ffbc-1a64-438e-ba3e-5c36072eacfb","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"ecb74b53-c370-46a3-be06-9b4151b34ed1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"polar displacement"}]}]},{"type":"paragraph","attrs":{"id":"219c5b5c-d7c9-4ab3-bb0a-67048eba13c2","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"或者"}]},{"type":"blockquote","attrs":{"id":"e3287aec-6627-4e8f-ae8c-4cbd841b4142","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"5b0360d7-0104-418b-87d2-f2e7c8bf7f35","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"polar distortion amplitude"}]}]},{"type":"heading","attrs":{"id":"90daf569-d9f8-4b85-aa7b-ab1aa7182b21","textAlign":"inherit","indent":0,"level":2,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"如果一定要计算"金属铁电极化"，怎么办？"}]},{"type":"paragraph","attrs":{"id":"2456a666-8ad7-42d8-928e-5e6d16de98e3","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"实际上有几种不同的方法。"}]},{"type":"heading","attrs":{"id":"7386a1da-ba75-45b6-be90-67ec2fb3ee44","textAlign":"inherit","indent":0,"level":3,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"人为打开带隙"}]},{"type":"paragraph","attrs":{"id":"9a53e5ab-08ad-46dc-b899-10bce84a24e0","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"例如："}]},{"type":"paragraph","attrs":{"id":"c228e452-6662-4333-bd7e-927509308409","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"DFT U"}]},{"type":"paragraph","attrs":{"id":"793ec19e-88ba-4818-b105-af073ed5d6d0","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"或者"}]},{"type":"paragraph","attrs":{"id":"f5c58e99-3b6d-4904-a1c8-8e819055c901","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"HSE"}]},{"type":"paragraph","attrs":{"id":"80dbf86c-1b90-4e0d-bcb7-5bc1b111a4d1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"使体系暂时变成绝缘体。"}]},{"type":"paragraph","attrs":{"id":"ca61c5a8-3bed-43f3-8758-6a54aee9549e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"然后计算"}]},{"type":"codeBlock","attrs":{"id":"80daf004-49ae-4201-8115-71846bba2ba3","language":"javascript","theme":"atom-one-dark","runtimes":0,"isHoverDragHandle":false,"key":"","languageByAi":"javascript"},"content":[{"type":"text","text":"LCALCPOL = .TRUE."}]},{"type":"paragraph","attrs":{"id":"50349122-2b80-4f48-92a7-c796af9c3e45","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"得到 Berry Phase。"}]},{"type":"paragraph","attrs":{"id":"f4ead4f4-a27d-4f3d-8b2b-3849b717b233","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"很多论文都是这么干。"}]},{"type":"paragraph","attrs":{"id":"db122af3-01fc-459d-a141-53096c708682","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"但是一定要说明："}]},{"type":"blockquote","attrs":{"id":"11662f0c-f467-4f20-82b9-443a3e63fa86","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"1fffc9a6-5b1d-4af1-8391-f2a2affd486b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"这是参考极化(reference polarization)，不是金属真实极化。"}]}]},{"type":"heading","attrs":{"id":"abc64bc1-c9b7-4f43-9be3-b6bfb87b0a81","textAlign":"inherit","indent":0,"level":3,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"Born Effective Charge"}]},{"type":"paragraph","attrs":{"id":"cabf5f57-12a7-4002-91e2-29e722e387db","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"计算"}]},{"type":"codeBlock","attrs":{"id":"08b749a8-c275-4a6e-9475-cd2be4457523","language":"javascript","theme":"atom-one-dark","runtimes":0,"isHoverDragHandle":false,"key":"","languageByAi":"javascript"},"content":[{"type":"text","text":"LEPSILON = .TRUE."}]},{"type":"paragraph","attrs":{"id":"f35c8b5a-1f02-4d90-9682-2479933d36ad","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"得到"}]},{"type":"paragraph","attrs":{"id":"c3d1156a-d22f-43c1-bf69-c93af9b19de7","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"Born effective charge"}]},{"type":"paragraph","attrs":{"id":"0a6dde25-9d8f-44c0-abed-9b2eb14f8ef6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"然后"}]},{"type":"image","attrs":{"id":"47e55229-65d2-41d0-b9c0-be22f69a5a5a","src":"https://developer.qcloudimg.com/http-save/audit-12559234/b9f39b9921810c0bd44e8740f7aab0e7.png","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"23384c41-938e-49d2-b4f5-a3552d066332","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"这个方法很多极性金属都会使用。"}]},{"type":"paragraph","attrs":{"id":"52adee54-fe90-47ee-8da4-fd08c2fd0546","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"因为"}]},{"type":"paragraph","attrs":{"id":"a40131b6-bdb4-4e34-8904-df07ada0b39e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"Born charge"}]},{"type":"paragraph","attrs":{"id":"7553307b-4a71-47b0-9167-37d882e9a354","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"描述的是"}]},{"type":"paragraph","attrs":{"id":"9d683e2d-988c-45a8-b434-f746fbb6357b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"极性位移产生的偶极。"}]},{"type":"paragraph","attrs":{"id":"cc8a01e2-f2c6-4f41-8407-33d83670192a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"不过严格来说："}]},{"type":"paragraph","attrs":{"id":"960734f4-0a7e-40a2-8f72-acb090b73498","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"金属中 Born charge 本身也不再严格定义。"}]},{"type":"paragraph","attrs":{"id":"13f5638f-9907-4e73-87b3-a887eb3fba58","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"很多时候只是近似。"}]},{"type":"heading","attrs":{"id":"f1d4723a-0b65-4d1a-b26c-928e679b49d2","textAlign":"inherit","indent":0,"level":3,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"点电荷模型"}]},{"type":"paragraph","attrs":{"id":"049e3262-d3fa-42bd-8035-8323a9c20dbc","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"利用"}]},{"type":"paragraph","attrs":{"id":"7145532e-cff1-46ff-9a52-5ec96db9bdcb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"Bader Charge"}]},{"type":"paragraph","attrs":{"id":"901f3432-ad39-4193-8216-8e01c8488419","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"或者"}]},{"type":"paragraph","attrs":{"id":"68e789d3-54a9-4307-9a84-aac2f7b9b6b0","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"DFT 电荷"}]},{"type":"paragraph","attrs":{"id":"013c9db5-94c6-4cdd-b356-25c24c9a8196","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"近似"}]},{"type":"paragraph","attrs":{"id":"c2457187-80ac-4810-a4b0-9c3e59bd69f4","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"[P=frac1Vsum_i q_iDelta r_i]"}]},{"type":"paragraph","attrs":{"id":"7a5683d1-5c5f-4aa2-8464-5cbbd93c8b55","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"这个方法误差较大。"}]},{"type":"paragraph","attrs":{"id":"353fb2d7-763e-40a7-9f9b-abb248559f84","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"通常只讨论趋势。"}]},{"type":"heading","attrs":{"id":"866f9a4f-de24-4b52-82c3-8c508b19b445","textAlign":"inherit","indent":0,"level":3,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"构造绝缘参考相（推荐）"}]},{"type":"paragraph","attrs":{"id":"abd87e4f-b518-4a91-b8c4-f4bfeac03da0","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"这是现在很多高水平论文喜欢采用的方法。"}]},{"type":"paragraph","attrs":{"id":"3323e450-5027-4d21-b0e8-b8ca8113b5ab","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"例如："}]},{"type":"paragraph","attrs":{"id":"c313b826-0c58-4224-a901-089dda752d3e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"把"}]},{"type":"paragraph","attrs":{"id":"518cd9eb-f6c5-4cb9-8753-8b69954f654b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"极性结构"}]},{"type":"paragraph","attrs":{"id":"59907a28-12e7-4082-b2f9-1a5ee5954d9a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"和"}]},{"type":"paragraph","attrs":{"id":"39649379-109e-49be-b8b8-656abc2b81d6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"中心对称结构"}]},{"type":"paragraph","attrs":{"id":"8b7bac22-2377-4564-a04f-9aad3f859cf4","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"之间建立连续路径。"}]},{"type":"paragraph","attrs":{"id":"9a38f3c5-d877-432d-bada-9f629cbc0f3c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"计算"}]},{"type":"bulletList","attrs":{"id":"b25b1422-d6fe-4f1a-ab4f-2af4b44abd45","isHoverDragHandle":false},"content":[{"type":"listItem","attrs":{"id":"ffa9792a-6856-4dcf-a0eb-aeb27fb00640"},"content":[{"type":"paragraph","attrs":{"id":"3d1d322c-baa7-4ec7-8138-b222980f4634","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"位移模式"}]}]},{"type":"listItem","attrs":{"id":"c5fdb523-f44d-49eb-8644-603975600b60"},"content":[{"type":"paragraph","attrs":{"id":"2bbe1bd8-49c3-4c9e-923b-62a108b06456","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"能量曲线"}]}]},{"type":"listItem","attrs":{"id":"073052a8-a9a2-44d8-b4d6-7a80ff5bdb16"},"content":[{"type":"paragraph","attrs":{"id":"12e8f8d8-8ddd-462b-a8a0-16002557eb95","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"极化路径"}]}]}]},{"type":"paragraph","attrs":{"id":"fd23bbce-ee7b-418f-8082-2e5c656cfa7b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"如果中间经过绝缘态，"}]},{"type":"paragraph","attrs":{"id":"13373d8f-a2d4-466a-b081-edf4d30bd0fb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"即可利用 Berry Phase 得到参考极化。"}]},{"type":"paragraph","attrs":{"id":"a84dbad7-cfd5-41d7-90b5-acacb090149d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"因此文献常写："}]},{"type":"blockquote","attrs":{"id":"21d48ca3-b780-4e5e-8abd-7bce9dacb3ca","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"23378ad2-2c8d-4478-94b0-c194b5f5c26e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"polarization estimated from insulating reference phase"}]}]},{"type":"paragraph","attrs":{"id":"8801ee10-c42c-45d8-a708-d88bb12c71a2","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"而不是"}]},{"type":"paragraph","attrs":{"id":"455b82a5-7766-43fd-b343-4a00eced9cff","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"metal polarization。"}]},{"type":"heading","attrs":{"id":"48f64606-a0d3-43a2-9f5a-1fa6862ff24d","textAlign":"inherit","indent":0,"level":2,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"VASP 能做哪些计算？"}]},{"type":"paragraph","attrs":{"id":"2b598e32-a132-452d-b993-18c738b00907","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"对于普通金属："}]},{"type":"paragraph","attrs":{"id":"95606266-9ed3-49d0-a6fe-52e47ef0e44e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"不能直接使用"}]},{"type":"codeBlock","attrs":{"id":"107b9884-85df-4ca1-a890-ba42abd9e085","language":"javascript","theme":"atom-one-dark","runtimes":0,"isHoverDragHandle":false,"key":"","languageByAi":"javascript"},"content":[{"type":"text","text":"LCALCPOL = .TRUE."}]},{"type":"paragraph","attrs":{"id":"ecbdad00-4c39-445d-8da3-e0a526efd0a6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"因为 Berry Phase 理论不适用。"}]},{"type":"paragraph","attrs":{"id":"6da4d243-d6db-4ebf-a8e9-887a1d731d01","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"更推荐计算："}]},{"type":"bulletList","attrs":{"id":"04ed649b-7b70-45ab-8fb6-57dbe7536d4a","isHoverDragHandle":false},"content":[{"type":"listItem","attrs":{"id":"d03d1c10-06c3-4cab-aefa-9c349bc34a55"},"content":[{"type":"paragraph","attrs":{"id":"f4969d65-db08-481a-9a06-9840e3a138fd","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"极性位移（Polar displacement）"}]}]},{"type":"listItem","attrs":{"id":"934c9a93-0b89-48df-b720-326a1e760334"},"content":[{"type":"paragraph","attrs":{"id":"10bc2948-0634-4892-a9c7-f24b240eaf89","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"声子谱（PHONOPY）"}]}]},{"type":"listItem","attrs":{"id":"4989b1ba-2676-4073-8ce1-9f3d4f4ff0bb"},"content":[{"type":"paragraph","attrs":{"id":"b1cf057d-124f-410c-8d25-b8d7a53dc3fc","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"双稳态势能面（NEB 或冻结声子）"}]}]},{"type":"listItem","attrs":{"id":"7fb51dde-4423-4ada-8d4f-64d4efee4091"},"content":[{"type":"paragraph","attrs":{"id":"30f71946-0fea-4998-8132-c125409c8fcd","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"Born Effective Charge（若体系允许）"}]}]},{"type":"listItem","attrs":{"id":"a164569c-204a-49f6-a78a-9de0dc7c52a9"},"content":[{"type":"paragraph","attrs":{"id":"d22e4b40-a96b-48e0-a5fe-1bf35bcfabb0","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"对称性分析（ISODISTORT、AMPLIMODES）"}]}]},{"type":"listItem","attrs":{"id":"bf6f2d6c-3f22-4a20-b5dd-ad773405d24c"},"content":[{"type":"paragraph","attrs":{"id":"4a5288ba-a3fa-4fdb-8a38-0eac9287684d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"Wannier 中心变化（特殊情况下）"}]}]}]},{"type":"paragraph","attrs":{"id":"e9107769-7661-4b70-a249-6904406e8257","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"rgb(25, 27, 31)","background":""}}],"text":"这些共同证明体系具有极性或铁电相关行为。"}]},{"type":"blockquote","attrs":{"id":"467fca2f-5219-4929-9941-a368043ce59a","textAlign":"inherit","isHoverDragHandle":false},"content":[{"type":"paragraph","attrs":{"id":"7e83a7aa-737a-4fed-9bae-3e4466ea81a8","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":"很多初学者误以为 VASP 的"},{"type":"text","marks":[{"type":"code"}],"text":"LCALCPOL"},{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":"是一个"极化计算按钮"，实际上它只是现代极化理论（Berry Phase）的实现，而现代极化理论建立在绝缘体的完整占据电子子空间之上。因此，"如何计算金属的铁电极化强度"这个问题本身就需要先修正为："如何表征金属中的极性畸变或铁电行为"。只有把理论对象弄清楚，后续的计算方法才有物理意义。"}]}]},{"type":"paragraph","attrs":{"id":null,"textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}}]}","createTime":1783430372,"ext":{"closeTextLink":0,"comment_ban":0,"description":"","focusRead":0},"favNum":0,"html":"","isOriginal":0,"likeNum":0,