应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » QE(Pwscf) » 【求助】Garmma点的声子频率
31/1返回列表
查看: 562  |  回复: 2
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

暖秋

新虫 (小有名气)

[交流] 【求助】Garmma点的声子频率

请问各位，0 0 0 点的声子没有归零，在误差范围之内吗？



q = (    0.000000000   0.000000000   0.000000000 )

**************************************************************************
     omega( 1) =       0.309868 [THz] =      10.336152 [cm-1]
( -0.410269  0.000000 -0.410269  0.000000  0.116461  0.000000 )
( -0.269166  0.000000 -0.269166  0.000000  0.086399  0.000000 )
( -0.269166  0.000000 -0.269166  0.000000  0.086399  0.000000 )
( -0.286804  0.000000 -0.286804  0.000000  0.089553  0.000000 )
( -0.286804  0.000000 -0.286804  0.000000  0.089553  0.000000 )
     omega( 2) =       0.319261 [THz] =      10.649471 [cm-1]
(  0.389943  0.000000 -0.389943  0.000000  0.000000  0.000000 )
(  0.286327  0.000000 -0.286327  0.000000  0.000000  0.000000 )
(  0.286327  0.000000 -0.286327  0.000000  0.000000  0.000000 )
(  0.303296  0.000000 -0.303296  0.000000  0.000000  0.000000 )
(  0.303296  0.000000 -0.303296  0.000000  0.000000  0.000000 )
     omega( 3) =       0.654826 [THz] =      21.842783 [cm-1]
( -0.093967  0.000000 -0.093967  0.000000 -0.594107  0.000000 )
( -0.052788  0.000000 -0.052788  0.000000 -0.382231  0.000000 )
( -0.052788  0.000000 -0.052788  0.000000 -0.382231  0.000000 )
( -0.055189  0.000000 -0.055189  0.000000 -0.396135  0.000000 )
( -0.055189  0.000000 -0.055189  0.000000 -0.396135  0.000000 )
     omega( 4) =       2.233208 [THz] =      74.492287 [cm-1]
(  0.413394  0.000000 -0.413394  0.000000  0.000000  0.000000 )
( -0.291790  0.000000  0.291790  0.000000  0.000000  0.000000 )
( -0.291790  0.000000  0.291790  0.000000  0.000000  0.000000 )
( -0.281801  0.000000  0.281801  0.000000  0.000000  0.000000 )
( -0.281801  0.000000  0.281801  0.000000  0.000000  0.000000 )
     omega( 5) =       2.366001 [THz] =      78.921821 [cm-1]
(  0.382308  0.000000  0.382308  0.000000 -0.026022  0.000000 )



。。。。。。。


     omega(13) =       8.445865 [THz] =     281.725605 [cm-1]
( -0.010875  0.000000  0.010875  0.000000  0.000000  0.000000 )
( -0.402753  0.000000  0.402753  0.000000  0.000000  0.000000 )
( -0.402753  0.000000  0.402753  0.000000  0.000000  0.000000 )
(  0.296195  0.000000 -0.296195  0.000000  0.000000  0.000000 )
(  0.296195  0.000000 -0.296195  0.000000  0.000000  0.000000 )
     omega(14) =       8.689258 [THz] =     289.844387 [cm-1]
(  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
(  0.441611  0.000000 -0.441611  0.000000  0.000000  0.000000 )
( -0.441611  0.000000  0.441611  0.000000  0.000000  0.000000 )
(  0.234457  0.000000  0.234457  0.000000  0.004526  0.000000 )
( -0.234457  0.000000 -0.234457  0.000000 -0.004526  0.000000 )
     omega(15) =       8.733873 [THz] =     291.332590 [cm-1]
(  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
( -0.441718  0.000000 -0.441718  0.000000  0.004226  0.000000 )
(  0.441718  0.000000  0.441718  0.000000 -0.004226  0.000000 )
( -0.234257  0.000000  0.234257  0.000000  0.000000  0.000000 )
(  0.234257  0.000000 -0.234257  0.000000  0.000000  0.000000 )
**************************************************************************
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:
1楼 2010-12-14 20:20:55
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

gavinliu7390

木虫 (著名写手)
★ ★
暖秋(金币+1):谢谢参与
zzy870720z(金币+1):谢谢回复 2010-12-15 14:39:59
暖秋(金币+1): 2010-12-15 23:09:15
还可以， 应该没什么问题。
赞一下(2人) 回复此楼
2楼2010-12-15 12:59:17
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

暖秋

新虫 (小有名气)
引用回帖:
Originally posted by gavinliu7390 at 2010-12-15 12:59:17:
还可以， 应该没什么问题。

谢谢回复
回复此楼
3楼2010-12-16 09:46:22
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 暖秋 的主题更新
31/1返回列表
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[硕博家园] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +4 hKe7U1kad5Sg 2026-10-31 8/400 2026-11-02 03:24 by xzcv0Tehd8lQ
[论文投稿] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 +4 xvJS1BYDxvBS 2026-10-31 9/450 2026-11-02 03:11 by xzcv0Tehd8lQ
[考研] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 +5 xvJS1BYDxvBS 2026-10-31 12/600 2026-11-02 03:11 by xzcv0Tehd8lQ
[找工作] 售一区SCI文章T0P，我:8O.551.O54,科目全,可十急 +5 1uaZt2kAZj2S 2026-10-31 9/450 2026-11-02 03:05 by xzcv0Tehd8lQ
[基金申请] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +4 1uaZt2kAZj2S 2026-10-30 16/800 2026-11-02 02:58 by xzcv0Tehd8lQ
[硕博家园] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +4 1uaZt2kAZj2S 2026-10-30 16/800 2026-11-02 02:47 by xzcv0Tehd8lQ
[公派出国] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +4 1uaZt2kAZj2S 2026-10-30 16/800 2026-11-02 02:45 by xzcv0Tehd8lQ
[硕博家园] 售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急 +6 X5bHxOULxFqb 2026-10-30 16/800 2026-11-02 02:34 by xzcv0Tehd8lQ
[论文投稿] 售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急 +3 hKe7U1kad5Sg 2026-10-31 3/150 2026-11-02 01:00 by xzcv0Tehd8lQ
[基金申请] 售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急 +3 hKe7U1kad5Sg 2026-10-31 6/300 2026-11-01 22:11 by xzcv0Tehd8lQ
[硕博家园] 售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急 +4 xvJS1BYDxvBS 2026-10-31 7/350 2026-11-01 22:05 by xzcv0Tehd8lQ
[论文投稿] 售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急 +3 hKe7U1kad5Sg 2026-10-31 5/250 2026-11-01 20:03 by xzcv0Tehd8lQ
[公派出国] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 +4 1uaZt2kAZj2S 2026-10-30 15/750 2026-11-01 16:52 by BCdvBAEpt3zm
[找工作] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +4 1uaZt2kAZj2S 2026-10-31 8/400 2026-11-01 14:48 by BCdvBAEpt3zm
[考博] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 +3 1uaZt2kAZj2S 2026-10-30 10/500 2026-11-01 12:27 by BCdvBAEpt3zm
[考研] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +3 1uaZt2kAZj2S 2026-10-30 16/800 2026-11-01 12:14 by BCdvBAEpt3zm
[硕博家园] 售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急 +4 X5bHxOULxFqb 2026-10-30 18/900 2026-11-01 12:11 by BCdvBAEpt3zm
[公派出国] 售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急 +3 hKe7U1kad5Sg 2026-10-31 5/250 2026-11-01 11:14 by BCdvBAEpt3zm
[论文投稿] 售一区SCI文章T0P，我:8O.551.O54,科目全,可十急 +3 1uaZt2kAZj2S 2026-10-31 8/400 2026-11-01 03:59 by YXM1FDCSE8Bn
[考博] 2027博士申请-临床检验诊断学、病原生物学、微生物方向 50+3 yyh@ 2026-10-28 4/200 2026-10-31 12:47 by 可淡不可忘
信息提示
关闭
请填处理意见
关闭