hikun的地下仓库

结合  DP还能干这个？——transfer learning应用之D3修正 - 知乎 (zhihu.com) 博文：修改 (blogger.com) /work/qan/kluo/Mg/dpgen/TransLnt50/simplify.json {       "type_map" : [ "Mg" ],       "mass_map" : [ 24.305 ],       "init_data_prefix" : "" ,       "init_data_sys" :  [],       "pick_data" :   "/work/qan/kluo/Mg/dpgen/TLRun/collect" ,            "labeled": false,       "init_pick_number" : 100 ,       "iter_pick_number" : 2000 ,       "model_devi_f_trust_lo" : 0.05 ,       "model_devi_f_trust_hi" : 0.2 ,             "sys_configs" : [],       "sys_batch_size" : [ "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , "auto" , ...

  COHP计算 - 组内活动 - 多尺度材料模拟与应用团队 (x-mol.com) Lobster计算COOP和COHP（以IrO2为例） - DragonScience Lobster的官网： http://www.cohp.de/ 通过ICOHP直接看化学键的强弱对比 /work/qan/kluo/Mg/Mg-dislocationcore/dis17/COHP/ES04/around67/ ICOHPLIST .lobster 有所有的汇总结果 /work/qan/kluo/Mg/Mg-dislocationcore/dis17/COHP/ES04/INCAR 需要 KPOINT + WAVECAR这两个vasp文件 WARNING: This looks like a VASP calculation, but not all required files WARNING: are readable. Please check the following list of files: WARNING: missing or empty KPOINTS WARNING: missing or empty WAVECAR SYSTEM = Mg                       # Job description NCORE = 16 ISTART = 1 ICHARG = 1 GGA = PE                           # ISMEAR = 1                         # Tetrahedron method with Bloechl corrections NELM = 200                      ...