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meng303

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souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

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¡ï ¡ï
meng303(½ð±Ò+3): 2011-10-18 11:39:11
ben_ladeng(½ð±Ò+2): ר¼Ò¿¼ºË´æµµ 2011-10-19 09:49:20
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2Â¥2011-10-18 10:14:40
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meng303

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by souledge at 2011-10-18 10:14:40:
¸öÈËÀí½â£¬Ò»°ãÔÚÓÐGammaµÄ¼ÆËãÖУ¬Ç¿ÖÆGamma´¦µÄÉùѧ֧ΪÁãʱÓá«

ÕâºÍÓÃdynmat.x¼ÆËãʱÓйØÏµÂð£¿
ÀýÈ磺Àý×Ó9ÖÐasr='zero-dim'ÕâÒ»Ïî
3Â¥2011-10-18 11:31:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

meng303(½ð±Ò+2): 2011-10-19 08:58:07
ben_ladeng: ר¼Ò¿¼ºË´æµµ 2011-10-19 09:49:29
ÒýÓûØÌû:
3Â¥: Originally posted by meng303 at 2011-10-18 11:31:31:
ÕâºÍÓÃdynmat.x¼ÆËãʱÓйØÏµÂð£¿
ÀýÈ磺Àý×Ó9ÖÐasr='zero-dim'ÕâÒ»Ïî

×Ðϸ¿´ÊäÈëÎļþ˵Ã÷£º
ÒýÓûØÌû:
!  asr   character   indicates the type of Acoustic Sum Rule imposed
!                     - 'no': no Acoustic Sum Rules imposed (default)
!                     - 'simple':  previous implementation of the asr used
!                     (3 translational asr imposed by correction of
!                     the diagonal elements of the dynamical matrix)
!                     - 'crystal': 3 translational asr imposed by optimized
!                     correction of the dyn. matrix (projection).
!                     - 'one-dim': 3 translational asr + 1 rotational asr
!                     imposed by optimized correction of the dyn. mat. (the
!                     rotation axis is the direction of periodicity; it
!                     will work only if this axis considered is one of
!                     the cartesian axis).
!                     - 'zero-dim': 3 translational asr + 3 rotational asr
!                     imposed by optimized correction of the dyn. mat.
!                     Note that in certain cases, not all the rotational asr
!                     can be applied (e.g. if there are only 2 atoms in a
!                     molecule or if all the atoms are aligned, etc.).
!                     In these cases the supplementary asr are cancelled
!                     during the orthonormalization procedure (see below).
!                     Finally, in all cases except 'no' a simple correction
!                     on the effective charges is performed (same as in the
!                     previous implementation).

˼ÏëÖØÓÚ¼¼ÇÉ£¬ÄÚº­ÖØÓÚ±íÏó
4Â¥2011-10-18 12:44:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

meng303

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by souledge at 2011-10-18 12:44:41:
×Ðϸ¿´ÊäÈëÎļþ˵Ã÷£º

ллÄã°¡£¬ÄÇÎÒÊDz»ÊÇ¿ÉÒÔÀí½â³ÉÉùÇóºÍ¹æÔòÖ»ÊÇÆð½ÃÕýµÄ×÷Óð¡
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5Â¥2011-10-19 09:08:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

goldenfisher

½ð³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
youzhizhe(½ð±Ò+3): лл½»Á÷¡£ÒѼÆÈëר¼Ò¿¼ºË´æµµ¡£ 2011-10-20 09:25:29
׼ȷµÄ˵£¬ÕâÓ¦¸Ã½Ð¡°Éùѧ֧ÇóºÍ¹æÔò¡±¡£ÕâÖ÷ÒªÊÇÓÃÔÚ´¦ÀíBornÓÐЧµçºÉµÄ£¬ÒªÇóBornÓÐЧµçºÉµÄ×ܺÍÊÇÁã¡£µ«ÊÇͬÒâ¿ÉÒÔÓÃÒÔÂú×ã¶Ô³ÆÐÔÒªÇó£¬Ö÷ÒªÒÀÀµÓÚÄãÑ¡ÔñÄÇÒ»¸öÇóºÍ·½·¨¡£±ÈÈ磬simple, ±íʾͨ¹ý¶ÔÁ¦³£Êý¾ØÕóµÄ¶Ô½ÇÔªËØ½øÐÐÐÞÕýÀ´¿¼ÂÇ3Ö§ÉùѧºáÄ£µÄÇóºÍ´¦Àí¡£¸öÈËÈÏΪ£¬²»Äܼòµ¥Àí½âΪÐÞÕý×÷Ó㬻¹Ó¦¸ÃÓÐÎïÀíÄÚº­ÔÚÄڵġ£
6Â¥2011-10-19 21:12:09
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