楼: Originally posted by identation at 2011-11-30 11:31:00:
用的就是网站的赝势 我昨天还搜了一下mailing list，貌似稀土的离子有f电子的都会出现这些warning 但是不知道怎么解决

1楼: Originally posted by identation at 2011-11-29 23:49:52:
For Lu, standard SIESTA heuristics set lmxkb to 4
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: For Lu lmxkb would ha ...

2楼: Originally posted by emandrei at 2011-11-30 09:31:52:
1）按照提示，在输入文件里面加上PS.lmax block的参数；
2）重新产生赝势，貌似你的赝势的截断半径太大了。实际上你可以用SIESTSA网站的赝势的，他的很多赝势还是可以使用的

4楼: Originally posted by vv_china at 2011-11-30 11:56:28:
稀土？你是算Lu还是La呀？
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