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chimegreen

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chimegreen

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xiaohunhun(½ð±Ò+1):xiexie 2010-04-13 11:33
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chimegreen

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Originally posted by hlshi at 2010-04-13 09:33:43:
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chimegreen

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veryman

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Originally posted by chimegreen at 2010-04-13 09:51:00:
ÎÒ°´ÕÕÒÔǰÉèÖõÄINCARËãÁ˸öСdimer
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[ Last edited by veryman on 2010-4-13 at 10:33 ]
7Â¥2010-04-13 10:31:38
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chimegreen

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xiaohunhun(½ð±Ò+1):xiexie 2010-04-13 11:34
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Originally posted by veryman at 2010-04-13 10:31:38:

ÓÐÐ©ÔªËØËäÈ»ÎÒÃÇÈÏΪËüÓÐfµç×Ó£¬µ«ÊÇVASPµÄPOTCARÀïÃæ²¢Ã»ÓаÑfµç×Ó°üº¬½øÈ¥£¬±ÈÈçEr£¬²»¹ÜÊÇEr_2»¹ÊÇEr_3£¬POTCARÀïÃæ¶¼Ö»ÓÐÕâÒ»¶Î£º
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please have a look at the V_RHFIN file which is in the same directory as the POTCAR for each element. This file gives the electronic configuration of the POTCAR explicitely: the last number in the second line gives the number of core electrons
1464.00 .002000 157.25000 125. .10E-04 .080 400FPE 46.00000
---> 46 for the Gd potential you mentioned.
below, you can find all states (including core) with their respective occupancies listed explicitely.
Therefore, skipping the core states 1s, 2s, 2p, 3s,3p,3d, 4s,4p and 4d (which sum up for the 46 core electrons), you fnd the valence electron configuration for Gd (PAW_PBE) to be
5s2 5p6 5d1 6s2 4f7 (18 valence electrons, one of the 4f-electrons promoted to 5d for the electronic ground state of bulk Gd (please note that this may differ from the electronic ground state configuration of the free atom in the gas phase!)
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chimegreen

ľ³æ (ÕýʽдÊÖ)

Dr.

ÒýÓûØÌû:
Originally posted by veryman at 2010-04-13 10:31:38:

ÓÐÐ©ÔªËØËäÈ»ÎÒÃÇÈÏΪËüÓÐfµç×Ó£¬µ«ÊÇVASPµÄPOTCARÀïÃæ²¢Ã»ÓаÑfµç×Ó°üº¬½øÈ¥£¬±ÈÈçEr£¬²»¹ÜÊÇEr_2»¹ÊÇEr_3£¬POTCARÀïÃæ¶¼Ö»ÓÐÕâÒ»¶Î£º
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veryman

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