| 查看: 548 | 回复: 4 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 identation 的 3 个金币 | |||
[交流]
【求助】ABINIT软件光学计算中动量矩阵的输入文件
|
|||
|
请问一下，想计算BaTiO3的光学性能，输入文件bto.in如下： #Prepare the computation of linear and non-linear optic properties #of BTO crystal : ground-state with few bands, #then non-SCF with a larger number of bands, then ddk for different directions #Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low. ndtset 6 #First dataset : SC run with kpoints in the BTO iscf1 3 nband1 4 nstep1 25 kptopt1 1 nbdbuf1 0 prtden1 1 getden1 0 getwfk1 0 ! Usual file handling data #Second dataset : NSC run with large number of bands, and points in the BTO iscf2 -2 nband2 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep2 25 kptopt2 1 getwfk2 1 getden2 1 ! Usual file handling data #Third dataset : NSC run with large number of bands, and points in the the full BTO iscf3 -2 nband3 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep3 25 kptopt3 3 getwfk3 2 getden3 1 ! Usual file handling data #Fourth dataset : ddk response function along axis 1 iscf4 -3 nband4 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep4 1 nline4 0 kptopt4 3 nqpt4 1 qpt4 0.0d0 0.0d0 0.0d0 rfdir4 1 0 0 rfelfd4 2 getwfk4 3 #Fifth dataset : ddk response function along axis 2 iscf5 -3 nband5 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep5 1 nline5 0 kptopt5 3 nqpt5 1 qpt5 0.0d0 0.0d0 0.0d0 rfdir5 0 1 0 rfelfd5 2 getwfk5 3 #Sixth dataset : ddk response function along axis 3 iscf6 -3 nband6 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep6 1 nline6 0 kptopt6 3 nqpt6 1 qpt6 0.0d0 0.0d0 0.0d0 rfdir6 0 0 1 rfelfd6 2 getwfk6 3 #Data common to all datasets nshiftk 1 shiftk 0.5 0.5 0.5 ngkpt 4 4 4 ! This is much too low : should be at least 24x24x24 acell 7.50 7.50 7.50 amu 137.33 47.90 16.00 diemac 10.0 ecut 2.00 ! This is also too low iscf 5 ixc 1 natom 5 nbdbuf 2 ntypat 3 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 xred 0.0 0.0 0.0 0.5 0.5 0.5 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 tnons 72*0.0 typat 1 2 3 3 3 tolwfr 1.e-20 znucl 56 22 8 请问为什么无法计算呢？请问以上参数设置哪里有错？谢谢 |
回复此楼» 猜你喜欢
一志愿211，化学学硕，310分，本科重点双非，求调剂
已经有13人回复
-
285求调剂
已经有8人回复
-
22408 266求调剂
已经有6人回复
-
264求调剂
已经有8人回复
-
材料工程专业日语生求调剂
已经有9人回复
-
297求调剂
已经有15人回复
-
277、学硕，求调剂 数一104，
已经有12人回复
-
机械专硕273请求调剂
已经有3人回复
-
080100力学316求调剂
已经有3人回复
-
288环境专硕,求调材料方向
已经有39人回复
zxzj05
荣誉版主 (著名写手)
- 1ST强帖: 1
- 应助: 0 (幼儿园)
- 贵宾: 1.242
- 金币: 5912.5
- 红花: 2
- 帖子: 1528
- 在线: 144.5小时
- 虫号: 406147
- 注册: 2007-06-18
- 性别: GG
- 专业: 金属功能材料
- 管辖: 第一性原理
2楼2009-10-06 11:03:43
3楼2009-10-06 11:28:26
casjxm
铜虫 (正式写手)
- 应助: 19 (小学生)
- 金币: 737.1
- 散金: 20
- 帖子: 443
- 在线: 356.1小时
- 虫号: 445122
- 注册: 2007-10-27
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
4楼2009-10-07 09:07:57
zzy1123
木虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 2111.4
- 散金: 36
- 帖子: 118
- 在线: 24.7小时
- 虫号: 685929
- 注册: 2009-01-01
- 专业: 凝聚态物性 II ：电子结构
5楼2009-10-08 08:54:11
100