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С³æ³æLG

ľ³æ (ÕýʽдÊÖ)

[ÇóÖú] phonopyÔõô¿´eigenvector ÒÑÓÐ1È˲ÎÓë

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ÿ¸öÔ­°ûÁ½¸öÔ­×Ó¡£ÏÂÃæatom1£¬2¸÷×ÔÈý¸öÖÐÀ¨ºÅµ½µ×Ôõô½â¶Á£¿atom1,2Ö®¼äʲô¹ØÏµÄØ£¿
nqpoint: 204   
npath: 4      
natom: 2      
reciprocal_lattice:
- [  -0.17618119,   0.17618119,   0.17618119 ] # a*
- [   0.17618119,  -0.17618119,   0.17618119 ] # b*
- [   0.17618119,   0.17618119,  -0.17618119 ] # c*
phonon:
- q-position: [    0.0000000,    0.0000000,    0.0000000 ]
  distance:    0.0000000
  band:
  - # 1
    frequency:   -0.0489099600
    eigenvector:
    - # atom 1
      - [ -0.00000000000000,  0.00000000000000 ]
      - [  0.61756401446499,  0.00000000000000 ]
      - [ -0.15123058551995,  0.00000000000000 ]
    - # atom 2
      - [  0.00000000000000,  0.00000000000000 ]
      - [  0.74969321650068,  0.00000000000000 ]
      - [ -0.18358670750911,  0.00000000000000 ]
  - # 2
    frequency:   -0.0489099600
    eigenvector:
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1173149197

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ÒýÓûØÌû:
3Â¥: Originally posted by С³æ³æLG at 2014-10-21 14:05:47
·Ç³£¸ÐлÄãµÄ»Ø¸´£¡ÎÒ»¹ÓÐÒÉÎÊÏëÇë½ÌÄãһϣ¬ÄǾÍÊÇÈçºÎͨ¹ýeigenvectorÅжÏÄÄЩÉù×ÓÊôÓÚͬһƵ֧£¿»òÕß˵£¬Ä³¸öqµãµÄij¸öƵÂÊ£¬ÊôÓںᲨ»òÕß×ݲ¨£¿...

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9Â¥2016-01-11 19:04:34
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hn19870519

ľ³æ (ÕýʽдÊÖ)

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С³æ³æLG: ½ð±Ò+30, ¡ï¡ï¡ïºÜÓаïÖú, ·Ç³£¸Ðл£¡ 2014-10-21 13:57:08
atom1 atom2¾ÍÊÇÄã×ʼµÄPOSCAR£¨Ã»ÓÐÀ©°ü£©ÖеÄatom1 atom2
eigenvector:
    - # atom 1
      - [ -0.00000000000000,  0.00000000000000 ]
      - [  0.61756401446499,  0.00000000000000 ]
      - [ -0.15123058551995,  0.00000000000000 ]
Èý¸öÀ¨ºÅ·Ö±ð´ú±íÈý¸ö·½ÏòµÄÔ­×ÓÎ»ÒÆ¡£ÎÒÇë½ÌÁ˱ðÈË£¬Ëû¸æËßÎÒ˵×ó±ßÊÇʵ²¿£¬ÓÒ±ßÊÇÐ鲿¡£ÓÃʵ²¿µÄÊý¾Ý¾Í¿ÉÒÔ¡£Èç¹ûÒª¸ø³õʼPOSCARÔ­×Ó¼ÓÎ»ÒÆ£¬×îºÃ³ËÒÔÒ»¸öϵÊý£¬±ÈÈç0.01£¬¾ßÌåÒª²âÊÔ¡£
2Â¥2014-10-21 13:19:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

С³æ³æLG

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by hn19870519 at 2014-10-21 13:19:21
atom1 atom2¾ÍÊÇÄã×ʼµÄPOSCAR£¨Ã»ÓÐÀ©°ü£©ÖеÄatom1 atom2
eigenvector:
    - # atom 1
      -
      -
      -
Èý¸öÀ¨ºÅ·Ö±ð´ú±íÈý¸ö·½ÏòµÄÔ­×ÓÎ»ÒÆ¡£ÎÒÇë½ÌÁ˱ðÈË£¬Ëû¸æËßÎÒ˵×ó±ßÊÇʵ²¿£¬ÓÒ±ßÊÇÐé ...

·Ç³£¸ÐлÄãµÄ»Ø¸´£¡ÎÒ»¹ÓÐÒÉÎÊÏëÇë½ÌÄãһϣ¬ÄǾÍÊÇÈçºÎͨ¹ýeigenvectorÅжÏÄÄЩÉù×ÓÊôÓÚͬһƵ֧£¿»òÕß˵£¬Ä³¸öqµãµÄij¸öƵÂÊ£¬ÊôÓںᲨ»òÕß×ݲ¨£¿
3Â¥2014-10-21 14:05:47
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hn19870519

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by С³æ³æLG at 2014-10-21 14:05:47
·Ç³£¸ÐлÄãµÄ»Ø¸´£¡ÎÒ»¹ÓÐÒÉÎÊÏëÇë½ÌÄãһϣ¬ÄǾÍÊÇÈçºÎͨ¹ýeigenvectorÅжÏÄÄЩÉù×ÓÊôÓÚͬһƵ֧£¿»òÕß˵£¬Ä³¸öqµãµÄij¸öƵÂÊ£¬ÊôÓںᲨ»òÕß×ݲ¨£¿...

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