| 查看: 1968 | 回复: 2 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
zw_tju木虫 (小有名气)
|
[求助]
【求助】GW或HSE杂化泛函带结构计算的问题
|
|
|
请教，我在使用HSE06或GW计算能带时出现问题：error in IBZKPT_HF: two k-points are equivalent 1 60 this will cause problems in the HF routine。请问这是什么问题，如何解决啊。。。。 使用的计算过程是网上给出的计算Si的模版： GW Band Structure Plots To obtain band structure plots from the GW method, first you have to perform a DFT calculation. The INCAR file I used for DFT on Si looks like this: ISTART = 0 ISYM = 0 ICHARG = 2 ISMEAR = 0 SIGMA = 0.1 LORBIT = 11 NSW = 200 IBRION = 2 ISIF = 3 EDIFF = 0.0001 EDIFFG = -0.01 KPOINTS file for the run is: Monkhorst Pack 0 Gamma 4 4 4 0 0 0 POSCAR file is: Si 5.38936000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 2 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2500000000000000 0.2500000000000000 0.2500000000000000 POTCAR file is supplied with VASP 5.2, remember to use paw pseudopotentials so that in the band structure calculation the Wigner-Seitz radius for Si need not be directly specified in INCAR. After this run completes you are ready to perform the HF-type (HSE06) calculation. Change the INCAR file to: ISTART = 1 ICHARG = 2 EDIFF = 0.0001 EDIFFG = -0.01 ENCUT = 400 ENAUG = 800 LREAL = .FALSE. LWAVE = .TRUE. LCHARG = .TRUE. NELM = 200 NSW = 0 IBRION = -1 LMAXMIX = 4 ISMEAR = 0 SIGMA = 0.1 NSIM = 4 IALGO = 48 ISYM = 0 LHFCALC = .TRUE. HFSCREEN = 0.2 ALGO = Damped TIME = 0.4 ENCUTFOCK = 0 NKRED = 2 AEXX = 0.25 Keep the other files constant for this run (e.g. KPOINTS, POSCAR, POTCAR need not be changed). Once this run has completed, add to the bottom of the INCAR file from the HSE06 calculation: LOPTICS = .TRUE. This step calculates the dielectric matrix Once this run has completed, change ALGO = Damped to ALGO = GWo and ICHARG = 2 to ICHARG = 11 and add: NOMEGA = 50 ENCUTGW = 100 LORBIT = 11 and change the KPOINTS file to: k-points along high symmetry lines 20 ! 20 intersections Line-mode rec 0 0 0 ! gamma 0.5 0.0 0 ! X 0.5 0.0 0 ! X 0.5 0.5 0.0 ! M 0.5 0.5 0.0 ! M 0.0 0.0 0.0 ! gamma 0.0 0.0 0.0 ! gamma 0.5 0.5 0.0 ! M 0.5 0.5 0.0 ! M 0.5 0.5 0.5 ! R 0.5 0.5 0.5 ! R 0.0 0.0 0.0 ! gamma These values are the points of high symmetry along the lines of high symmetry within the first Brillouin Zone of the Si unit cell structure in reciprocal space. And that’s it! Once complete you can plot the PROCAR, EIGENVAL, and DOSCAR files from the output of this run as described in the previous posts. The band structure plot produced from the plotting utility is shown below. Quantum Quibbles » GW Band Structure Plots [ Last edited by zw_tju on 2011-5-1 at 09:02 ] |
回复此楼» 猜你喜欢
Cas 72-43-5需要30g，定制合成，能接单的留言
已经有8人回复
-
求助:我三月中下旬出站，青基依托单位怎么办？
已经有6人回复
-
北京211副教授，35岁，想重新出发，去国外做博后，怎么样？
已经有8人回复
-
磺酰氟产物，毕不了业了！
已经有5人回复
-
论文终于录用啦！满足毕业条件了
已经有25人回复
-
2026年机械制造与材料应用国际会议 （ICMMMA 2026）
已经有3人回复
-
自荐读博
已经有3人回复
-
不自信的我
已经有5人回复
-
投稿Elsevier的杂志（返修），总是在选择OA和subscription界面被踢皮球
已经有8人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 【文献学习】Li,Na掺杂ZnO空穴的杂化密度泛函计算(PRB，2009)
已经有21人回复
- 【专家在线答疑贴之三】杂化泛函计算FAQ
已经有28人回复
- vasp 杂化泛函HSE 它怎么就不run涅？
已经有12人回复
- HSE（GW类似）计算能带总结
已经有51人回复
- 用杂化泛函计算VO2，总是算不对，可有高手指导下啊，
已经有7人回复
- [悬赏交流]大家讨论一下vasp中HF以及杂化泛函的应用吧
已经有34人回复
- 【求助】求助关于各杂化密度泛函在计算上适用性 计算结果优劣分析
已经有3人回复
- 【求助】求助关于各杂化密度泛函在计算上适用性 计算结果优劣分析
已经有8人回复
- 【其他】VASP5.2的杂化泛函计算速度如何？
已经有3人回复
- 【求助】PWSCF是否支持杂化泛函？
已经有4人回复
- 【求助】GW /GW0/G0W0 计算是不是一定要基于HSE 计算的结果？
已经有4人回复
- 【求助】关于杂化泛函HSE计算
已经有20人回复