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sunyang1988(½ð±Ò+1):ллָµã 2011-01-14 20:29:58
minmin_0082003(½ð±Ò+4): 2011-01-16 14:06:09
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Originally posted by goldenfisher at 2011-01-17 20:39:30:
Äã˵µÄ¶à¸ö¹ìµÀÔÚnorm conservingÀïÃæÍ¬ÑùÊÇÐèÒªµÄ£¬ÕâÉæ¼°µ½Ò»Ð©Ô­×ÓÎïÀíµÄ֪ʶ¡£jjÕâÀï´ú±íµÄÊÇLSñîºÏµÄ²ÎÊý£¬Ã¿¸ö¹ìµÀµÄ×ܽǶ¯Á¿²»Í¬£¬ÐèÒª°Ñ¹ìµÀÁ¿×ÓÊýºÍ×ÔÐýÁ¿×ÓÊýźºÏÆðÀ´¡£¶ÔÓÚrel=2£¬ÖÁÉÙÿ¸ö¹ìµÀÒªÉèÖÃÁ½ ...

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    atom='Au',
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    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
/
&inputp
   lloc=2,
   rcloc=2.5,
   pseudotype=2,
   tm=.true.,
   zval = 11,
   file_pseudopw='Au-wc.UPF',
   author='GaoMin'
/
3
6S  1  0  1.00  0.00  2.50  2.50
6P  2  1  0.00  -0.10 3.30  3.30
5D  3  2 10.00  0.00  1.80  1.80
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