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[求助]
声学支求和规则
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各位虫友大家好： 1. 声学支求和规则怎么消除负频。我使用VASP+Phonopy 算的 求详细步骤，不胜感激 2，怎么判断个声子振动的对称性 |
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2楼2012-08-24 10:04:49
3楼2012-08-24 10:42:17
rex881026
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4楼2012-08-24 21:11:20
iamikaruk
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xueht987: 金币+1, 鼓励交流！ 2012-08-28 10:49:19
xueht987: 金币+1, 鼓励交流！ 2012-08-28 10:49:19
» 本帖已获得的红花（最新10朵）
diqifengyin
5楼2012-08-24 21:56:49
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我那个很小的- q-position: [ 0.0000000, 0.0000000, 0.0000000 ] distance: 0.3239650 band: - # 1 frequency: -0.0509467271 - # 2 frequency: -0.0472706965 - # 3 frequency: 2.0527925037 - # 4 frequency: 2.0769861355 - # 5 frequency: 2.0977388492 - # 6 frequency: 2.5498047481 - # 7 frequency: 3.3338323936 - # 8 frequency: 4.2394231261 - # 9 frequency: 4.8784038146 - # 10 frequency: 4.9079562400 - # 11 frequency: 5.2500519794 - # 12 frequency: 5.9257109881 - # 13 frequency: 6.2958216764 - # 14 frequency: 6.3886595718 - # 15 frequency: 6.5016676616 - # 16 frequency: 6.9500051326 - # 17 frequency: 7.2382642061 - # 18 frequency: 7.2451238004 - # 19 frequency: 7.6426660295 - # 20 frequency: 7.9840595452 - # 21 frequency: 9.2707786860 - # 22 frequency: 9.7059913946 - # 23 frequency: 9.8214121898 - # 24 frequency: 11.6139678048 - # 25 frequency: 12.3876510796 - # 26 frequency: 13.0815918713 - # 27 frequency: 14.5293301398 - # 28 frequency: 14.6152259233 - # 29 frequency: 14.6512666104 - # 30 frequency: 14.7303065658 - # 31 frequency: 18.6127800194 - # 32 frequency: 21.1114024954 - # 33 frequency: 22.7683814221 |
6楼2012-08-25 13:19:43
7楼2012-08-25 13:22:06
8楼2012-08-25 14:47:22
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看了半天没看懂 把这和我这个 不知咋联系- q-position: [ 0.0000000, 0.0000000, 0.0000000 ] distance: 0.3239650 band: - # 1 frequency: -0.0509467271 - # 2 frequency: -0.0472706965 - # 3 frequency: 2.0527925037 - # 4 frequency: 2.0769861355 - # 5 frequency: 2.0977388492 - # 6 frequency: 2.5498047481 - # 7 frequency: 3.3338323936 - # 8 frequency: 4.2394231261 - # 9 frequency: 4.8784038146 - # 10 frequency: 4.9079562400 - # 11 frequency: 5.2500519794 - # 12 frequency: 5.9257109881 - # 13 frequency: 6.2958216764 - # 14 frequency: 6.3886595718 - # 15 frequency: 6.5016676616 - # 16 frequency: 6.9500051326 - # 17 frequency: 7.2382642061 - # 18 frequency: 7.2451238004 - # 19 frequency: 7.6426660295 - # 20 frequency: 7.9840595452 - # 21 frequency: 9.2707786860 - # 22 frequency: 9.7059913946 - # 23 frequency: 9.8214121898 - # 24 frequency: 11.6139678048 - # 25 frequency: 12.3876510796 - # 26 frequency: 13.0815918713 - # 27 frequency: 14.5293301398 - # 28 frequency: 14.6152259233 - # 29 frequency: 14.6512666104 - # 30 frequency: 14.7303065658 - # 31 frequency: 18.6127800194 - # 32 frequency: 21.1114024954 - # 33 frequency: 22.7683814221  |
9楼2012-08-25 15:16:48
iamikaruk
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10楼2012-08-25 15:37:54
