LUSE_VDW = .TRUE. AGGAC = 0.0000 GGA = MK PARAM1 = 0.1234 PARAM2 = 0.7114 Zab_vdW = -1.8867 LASPH = .TRUE. 跑bandstructure以及DOS没问题,应该会慢一些, 但是连接phonopy算声子如果出现此类问题: Degree of freedom: 1/ 10 === = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID ...
在vasp的手册上提到了vdW-DF2, optB86的设置(见VASP手册），但是没有提到使用Ikutaro Hamada版本的B86R...
请问用VASP PAW/PBE计算结合能，用了vdW-DF2 functional (to include the physicalvan der Waals (vdW...
请问用VASP PAW/PBE计算结合能，用了vdW-DF2 functional (to include the physicalvan der Waals (vdW...
VASP之rev-vdW-DF2：#rev-vdW-DF2 LUSE_VDW = .TRUE.AGGAC = 0.0000 GGA = MK PARAM1 ...
VDW_S8 ，VDW_A1， VDW_A2）。这些参数是针对所选取的泛函（也就是GGA-PBE，还是其他的）而在VASP...
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | --- 应该是没有影响的,参考帖子http://...
在vasp的手册上提到了vdW-DF2, optB86的设置(见VASP手册），但是没有提到使用Ikutaro Hamada版本的B86R...