24小时热门版块排行榜

返回列表

cyx779

木虫 (小有名气)

hex

应助: 0 (幼儿园)
金币: 1546
散金: 100
红花: 1
帖子: 77
在线: 23小时
虫号: 2533698
注册: 2013-07-05
性别: GG
专业: 无机非金属类高温超导与磁

[求助] MS导出的cell文件中原子坐标有4列，分别是什么意思

%BLOCK KPOINTS_LIST
0.4375000000000000 0.4375000000000000 0.3750000000000000    0.007812500000000
0.4375000000000000 0.4375000000000000 0.1250000000000000    0.007812500000000
0.4375000000000000 0.4375000000000000  -0.1250000000000000    0.007812500000000
0.4375000000000000 0.4375000000000000  -0.3750000000000000    0.007812500000000
0.4375000000000000 0.3125000000000000 0.3750000000000000    0.007812500000000
0.4375000000000000 0.3125000000000000 0.1250000000000000    0.007812500000000
0.4375000000000000 0.3125000000000000  -0.1250000000000000    0.007812500000000
0.4375000000000000 0.3125000000000000  -0.3750000000000000    0.007812500000000
0.4375000000000000 0.1875000000000000 0.3750000000000000    0.007812500000000
0.4375000000000000 0.1875000000000000 0.1250000000000000    0.007812500000000
0.4375000000000000 0.1875000000000000  -0.1250000000000000    0.007812500000000
0.4375000000000000 0.1875000000000000  -0.3750000000000000    0.007812500000000
0.4375000000000000 0.0625000000000000 0.3750000000000000    0.007812500000000
0.4375000000000000 0.0625000000000000 0.1250000000000000    0.007812500000000
0.4375000000000000 0.0625000000000000  -0.1250000000000000    0.007812500000000
0.4375000000000000 0.0625000000000000  -0.3750000000000000    0.007812500000000
0.4375000000000000  -0.0625000000000000 0.3750000000000000    0.007812500000000
0.4375000000000000  -0.0625000000000000 0.1250000000000000    0.007812500000000
0.4375000000000000  -0.0625000000000000  -0.1250000000000000    0.007812500000000
0.4375000000000000  -0.0625000000000000  -0.3750000000000000    0.007812500000000
0.4375000000000000  -0.1875000000000000 0.3750000000000000    0.007812500000000
0.4375000000000000  -0.1875000000000000 0.1250000000000000    0.007812500000000
0.4375000000000000  -0.1875000000000000  -0.1250000000000000    0.007812500000000
0.4375000000000000  -0.1875000000000000  -0.3750000000000000    0.007812500000000
0.4375000000000000  -0.3125000000000000 0.3750000000000000    0.007812500000000
0.4375000000000000  -0.3125000000000000 0.1250000000000000    0.007812500000000
0.4375000000000000  -0.3125000000000000  -0.1250000000000000    0.007812500000000
0.4375000000000000  -0.3125000000000000  -0.3750000000000000    0.007812500000000
0.4375000000000000  -0.4375000000000000 0.3750000000000000    0.007812500000000
0.4375000000000000  -0.4375000000000000 0.1250000000000000    0.007812500000000
0.4375000000000000  -0.4375000000000000  -0.1250000000000000    0.007812500000000
0.4375000000000000  -0.4375000000000000  -0.3750000000000000    0.007812500000000
0.3125000000000000 0.4375000000000000 0.3750000000000000    0.007812500000000
0.3125000000000000 0.4375000000000000 0.1250000000000000    0.007812500000000
0.3125000000000000 0.4375000000000000  -0.1250000000000000    0.007812500000000
0.3125000000000000 0.4375000000000000  -0.3750000000000000    0.007812500000000
0.3125000000000000 0.3125000000000000 0.3750000000000000    0.007812500000000
0.3125000000000000 0.3125000000000000 0.1250000000000000    0.007812500000000
0.3125000000000000 0.3125000000000000  -0.1250000000000000    0.007812500000000
0.3125000000000000 0.3125000000000000  -0.3750000000000000    0.007812500000000
0.3125000000000000 0.1875000000000000 0.3750000000000000    0.007812500000000
0.3125000000000000 0.1875000000000000 0.1250000000000000    0.007812500000000
0.3125000000000000 0.1875000000000000  -0.1250000000000000    0.007812500000000
0.3125000000000000 0.1875000000000000  -0.3750000000000000    0.007812500000000
0.3125000000000000 0.0625000000000000 0.3750000000000000    0.007812500000000
0.3125000000000000 0.0625000000000000 0.1250000000000000    0.007812500000000
0.3125000000000000 0.0625000000000000  -0.1250000000000000    0.007812500000000
0.3125000000000000 0.0625000000000000  -0.3750000000000000    0.007812500000000
0.3125000000000000  -0.0625000000000000 0.3750000000000000    0.007812500000000
0.3125000000000000  -0.0625000000000000 0.1250000000000000    0.007812500000000
0.3125000000000000  -0.0625000000000000  -0.1250000000000000    0.007812500000000
0.3125000000000000  -0.0625000000000000  -0.3750000000000000    0.007812500000000
0.3125000000000000  -0.1875000000000000 0.3750000000000000    0.007812500000000
0.3125000000000000  -0.1875000000000000 0.1250000000000000    0.007812500000000
0.3125000000000000  -0.1875000000000000  -0.1250000000000000    0.007812500000000
0.3125000000000000  -0.1875000000000000  -0.3750000000000000    0.007812500000000
0.3125000000000000  -0.3125000000000000 0.3750000000000000    0.007812500000000
0.3125000000000000  -0.3125000000000000 0.1250000000000000    0.007812500000000
0.3125000000000000  -0.3125000000000000  -0.1250000000000000    0.007812500000000
0.3125000000000000  -0.3125000000000000  -0.3750000000000000    0.007812500000000
0.3125000000000000  -0.4375000000000000 0.3750000000000000    0.007812500000000
0.3125000000000000  -0.4375000000000000 0.1250000000000000    0.007812500000000
0.3125000000000000  -0.4375000000000000  -0.1250000000000000    0.007812500000000
0.3125000000000000  -0.4375000000000000  -0.3750000000000000    0.007812500000000
0.1875000000000000 0.4375000000000000 0.3750000000000000    0.007812500000000
0.1875000000000000 0.4375000000000000 0.1250000000000000    0.007812500000000
0.1875000000000000 0.4375000000000000  -0.1250000000000000    0.007812500000000
0.1875000000000000 0.4375000000000000  -0.3750000000000000    0.007812500000000
0.1875000000000000 0.3125000000000000 0.3750000000000000    0.007812500000000
0.1875000000000000 0.3125000000000000 0.1250000000000000    0.007812500000000
0.1875000000000000 0.3125000000000000  -0.1250000000000000    0.007812500000000
0.1875000000000000 0.3125000000000000  -0.3750000000000000    0.007812500000000
0.1875000000000000 0.1875000000000000 0.3750000000000000    0.007812500000000
0.1875000000000000 0.1875000000000000 0.1250000000000000    0.007812500000000
0.1875000000000000 0.1875000000000000  -0.1250000000000000    0.007812500000000
0.1875000000000000 0.1875000000000000  -0.3750000000000000    0.007812500000000
0.1875000000000000 0.0625000000000000 0.3750000000000000    0.007812500000000
0.1875000000000000 0.0625000000000000 0.1250000000000000    0.007812500000000
0.1875000000000000 0.0625000000000000  -0.1250000000000000    0.007812500000000
0.1875000000000000 0.0625000000000000  -0.3750000000000000    0.007812500000000
0.1875000000000000  -0.0625000000000000 0.3750000000000000    0.007812500000000
0.1875000000000000  -0.0625000000000000 0.1250000000000000    0.007812500000000
0.1875000000000000  -0.0625000000000000  -0.1250000000000000    0.007812500000000
0.1875000000000000  -0.0625000000000000  -0.3750000000000000    0.007812500000000
0.1875000000000000  -0.1875000000000000 0.3750000000000000    0.007812500000000
0.1875000000000000  -0.1875000000000000 0.1250000000000000    0.007812500000000
0.1875000000000000  -0.1875000000000000  -0.1250000000000000    0.007812500000000
0.1875000000000000  -0.1875000000000000  -0.3750000000000000    0.007812500000000
0.1875000000000000  -0.3125000000000000 0.3750000000000000    0.007812500000000
0.1875000000000000  -0.3125000000000000 0.1250000000000000    0.007812500000000
0.1875000000000000  -0.3125000000000000  -0.1250000000000000    0.007812500000000
0.1875000000000000  -0.3125000000000000  -0.3750000000000000    0.007812500000000
0.1875000000000000  -0.4375000000000000 0.3750000000000000    0.007812500000000
0.1875000000000000  -0.4375000000000000 0.1250000000000000    0.007812500000000
0.1875000000000000  -0.4375000000000000  -0.1250000000000000    0.007812500000000
0.1875000000000000  -0.4375000000000000  -0.3750000000000000    0.007812500000000
0.0625000000000000 0.4375000000000000 0.3750000000000000    0.007812500000000
0.0625000000000000 0.4375000000000000 0.1250000000000000    0.007812500000000
0.0625000000000000 0.4375000000000000  -0.1250000000000000    0.007812500000000
0.0625000000000000 0.4375000000000000  -0.3750000000000000    0.007812500000000
0.0625000000000000 0.3125000000000000 0.3750000000000000    0.007812500000000
0.0625000000000000 0.3125000000000000 0.1250000000000000    0.007812500000000
0.0625000000000000 0.3125000000000000  -0.1250000000000000    0.007812500000000
0.0625000000000000 0.3125000000000000  -0.3750000000000000    0.007812500000000
0.0625000000000000 0.1875000000000000 0.3750000000000000    0.007812500000000
0.0625000000000000 0.1875000000000000 0.1250000000000000    0.007812500000000
0.0625000000000000 0.1875000000000000  -0.1250000000000000    0.007812500000000
0.0625000000000000 0.1875000000000000  -0.3750000000000000    0.007812500000000
0.0625000000000000 0.0625000000000000 0.3750000000000000    0.007812500000000
0.0625000000000000 0.0625000000000000 0.1250000000000000    0.007812500000000
0.0625000000000000 0.0625000000000000  -0.1250000000000000    0.007812500000000
0.0625000000000000 0.0625000000000000  -0.3750000000000000    0.007812500000000
0.0625000000000000  -0.0625000000000000 0.3750000000000000    0.007812500000000
0.0625000000000000  -0.0625000000000000 0.1250000000000000    0.007812500000000
0.0625000000000000  -0.0625000000000000  -0.1250000000000000    0.007812500000000
0.0625000000000000  -0.0625000000000000  -0.3750000000000000    0.007812500000000
0.0625000000000000  -0.1875000000000000 0.3750000000000000    0.007812500000000
0.0625000000000000  -0.1875000000000000 0.1250000000000000    0.007812500000000
0.0625000000000000  -0.1875000000000000  -0.1250000000000000    0.007812500000000
0.0625000000000000  -0.1875000000000000  -0.3750000000000000    0.007812500000000
0.0625000000000000  -0.3125000000000000 0.3750000000000000    0.007812500000000
0.0625000000000000  -0.3125000000000000 0.1250000000000000    0.007812500000000
0.0625000000000000  -0.3125000000000000  -0.1250000000000000    0.007812500000000
0.0625000000000000  -0.3125000000000000  -0.3750000000000000    0.007812500000000
0.0625000000000000  -0.4375000000000000 0.3750000000000000    0.007812500000000
0.0625000000000000  -0.4375000000000000 0.1250000000000000    0.007812500000000
0.0625000000000000  -0.4375000000000000  -0.1250000000000000    0.007812500000000
0.0625000000000000  -0.4375000000000000  -0.3750000000000000    0.007812500000000

回复此楼

» 猜你喜欢

关于filecode，很负责任的告诉大家已经有7人回复
【2027博士申请】纳米药物递送方向已经有5人回复
关于豆爷回答的JTJC与%2F数量已经有7人回复
2026国自然放榜时间已经有3人回复
国基金的申报应该改成非等额制，评价高的钱多评价低的钱少，但是增加资助率已经有7人回复
好奇怪的filecode 已经有4人回复
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急已经有4人回复
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急已经有4人回复
售SCI文章，我:8O.5.5.1O.54,科目全,可十急已经有4人回复
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急已经有5人回复

» 本主题相关价值贴推荐，对您同样有帮助:

vasp中OSZICAR文件解读已经有4人回复
关于vesta转换为poscar的问题已经有6人回复
cif文件自动转成POSCAR，并固定z轴指定原子脚本已经有35人回复
关于MS中.cell文件的问题已经有13人回复
怎样从MS得到VASP的输入文件POSCAR啊已经有14人回复
请问POSCAR中的坐标系是什么意思已经有6人回复
输入文件中的原子位置怎么写已经有4人回复
求MS轨迹文件原子坐标处理方法已经有3人回复
MS VS Vasp 已经有12人回复
如何用已知poscar建MS模型已经有10人回复
简单且完美的把MS导出的文件转成POSCAR 已经有27人回复
VASP中POSCAR文件的生成已经有8人回复
vasp怎样快速正确写出一个结构的POSCAR??? 已经有7人回复
帮忙将Al2O3的.cell转换成5.2的POSCAR的格式已经有10人回复
cif2pos的更新版本生成的POSCAR和cell文件的结果一致已经有35人回复
MS导出的cell文件中原子的坐标有点怪（希望作为VASP的POSCAR) 已经有10人回复
vasp如何优化指定的几个原子已经有9人回复
【求助】请问ms中内坐标u在哪可以看到？已经有3人回复
【求助】怎么用晶胞和原子坐标等信息写POSCAR 已经有38人回复
【求助】如何根据cell文件写poscar 已经有11人回复
【求助】MS中的fractional坐标和VASP中的direct与cart坐标的区别已经有8人回复
【求助】求将vasp的输出文件转化成xyz坐标的脚本已经有11人回复
【求助】ms模型原子坐标的导出已经有11人回复
【原创】vasp的POSCAR转换成cif格式程序修改版已经有7人回复

不离不弃

1楼 2014-02-20 14:40:20

已阅关注TA 给TA发消息送TA红花 TA的回帖

卡开发发

专家顾问 (著名写手)

Ab Initio Amateur

专家经验: +224
1ST强帖: 2
应助: 47 (小学生)
金币: 3563.8
散金: 14
红花: 223
帖子: 2477
在线: 1254小时
虫号: 1369423
注册: 2011-08-16
性别: GG
专业: 金属材料的磨损与磨蚀
管辖: 第一性原理

4列的东西，还是坐标，找了找，总觉得这个应该是是k-point和对应的权重，不知道对不对。。。

赞一下

回复此楼

不一定挂在论坛，计算问题问题欢迎留言。

2楼2014-02-20 22:29:41

已阅关注TA 给TA发消息送TA红花 TA的回帖

cyx779

木虫 (小有名气)

hex

应助: 0 (幼儿园)
金币: 1546
散金: 100
红花: 1
帖子: 77
在线: 23小时
虫号: 2533698
注册: 2013-07-05
性别: GG
专业: 无机非金属类高温超导与磁

对的

回复此楼

不离不弃

3楼2014-02-21 14:18:48

已阅关注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 cyx779 的主题更新

返回列表

最具人气热帖推荐 [查看全部]		作者	回/看	最后发表

[基金申请] 关于filecode，很负责任的告诉大家 +6	爱看书的可乐 2026-08-08	7/350	2026-08-08 22:13 by a_niu
[考博] 【2027博士申请】纳米药物递送方向 20+3	13586093586 2026-08-03	5/250	2026-08-08 21:54 by 13586093586
[基金申请] 国基金的申报应该改成非等额制，评价高的钱多评价低的钱少，但是增加资助率 +7	a089 2026-08-07	7/350	2026-08-08 18:05 by gltch
[基金申请] 好奇怪的filecode +3	布布和一二 2026-08-08	4/200	2026-08-08 17:46 by zhanghaozhu
[基金申请] 售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急 +3	qTvzQBRAHjCi 2026-08-07	4/200	2026-08-08 17:22 by oEVWOejN9taj
[基金申请] 售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急 +3	qTvzQBRAHjCi 2026-08-07	5/250	2026-08-08 17:02 by oEVWOejN9taj
[考研] 售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急 +3	qTvzQBRAHjCi 2026-08-07	5/250	2026-08-08 16:47 by oEVWOejN9taj
[论文投稿] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +3	qTvzQBRAHjCi 2026-08-07	4/200	2026-08-08 16:47 by oEVWOejN9taj
[基金申请] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +3	Vi50GxzrFcSG 2026-08-07	4/200	2026-08-08 16:19 by oEVWOejN9taj
[公派出国] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 +3	HEQlVqMTIA7d 2026-08-07	6/300	2026-08-08 14:39 by oEVWOejN9taj
[基金申请] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +3	HEQlVqMTIA7d 2026-08-07	4/200	2026-08-08 14:27 by oEVWOejN9taj
[教师之家] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +3	KXLV3nuBVBY7 2026-08-07	5/250	2026-08-08 14:07 by oEVWOejN9taj
[硕博家园] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +3	Vi50GxzrFcSG 2026-08-07	6/300	2026-08-08 10:19 by 3OOjAIS77qg2
[考博] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +3	HEQlVqMTIA7d 2026-08-07	3/150	2026-08-08 03:47 by 6vVgjDL4CnGu
[基金申请] 娱乐 +6	Tide man 2026-08-03	6/300	2026-08-07 22:40 by 铁帽子农民
[基金申请] 好消息？这个有何含义？？？ +8	Tide man 2026-08-05	10/500	2026-08-05 16:14 by xmuxiaoyu
[基金申请] 有没有H口的？有收到消息的吗？ +3	超级海虾 2026-08-04	3/150	2026-08-04 17:26 by 学教育滴
[基金申请] 纯娱乐，不喜欢勿喷 +7	Tide man 2026-08-04	10/500	2026-08-04 15:10 by loufangrui
[基金申请] 面上提前没消息，有中的吗 +14	archvillain 2026-08-02	18/900	2026-08-04 14:42 by archvillain
[基金申请] 什么时候能放榜呀？ +3	Jacob678 2026-08-03	3/150	2026-08-03 16:14 by gltch