METAGGA = MBJ #在vaspwiki中有其他的选择,比如SCAN等 LASPH = .T. GGA = CAiii) 如果研究体系是体材料,可以不用在INCAR中设置CMBJ的数值;如果研究的的体系是二维材料,建议在INCAR中,将CMBJ的值设置为在对应体系体材料计算时的CMBJ对应的值,该数值可以在OUTCAR中用“ grep CMBJ OUTCAR ”查到 Step6:...
所以电子步上限建议设高一些ALGO = All # 该算法计算得偏慢,但是相对来说比较好收敛METAGGA = MBJ # 在vaspwiki中有其他的选择,比如SCAN等LASPH = .T.GGA = CA3. 如果研究体系是体材料,可以不用在INCAR
调整INCAR参数：ISTART = 1，读取WAVECAR；ICHGCAR = 0，NELM = 400（电子步上限建议设高一些），ALGO = All（算法计算较慢，但收敛性较好），METAGGA = MBJ（选择其他选项如SCAN等），LASPH = .T.，GGA = CA。对于体材料，无需在INCAR中设置CMBJ值；对于二维材料，建议在INCAR中将CMBJ值设为...
我是用meta gga mbj计算的，scf自洽完成之后，发现生成PODS图古怪，用p4vasp分析，能带图前面是杂乱的...
Recently, other functionals from the meta-generalized gradient approximation (meta-GGA) class have been used extensively to calculate the electronic properties of solids. In particular, band gaps can be accurately evaluated with the modified Becke-Johnson (MBJ) potential, and relaxed atomic structures ...
老师，我想请教一下，是不是所有metagga都需要使用带kinetic的potcar？比如我做的是mbj，是否也需要 要...
TB-mBJ gives values of the energy gap (Eg) and 螖d|| band splitting in agreement with experiments. Systematic investigation of SCAN + U, U varies from 0 to 10 eV, shows that agreement with experimental values of both Eg and 螖d|| was achieved at U* = 5.75 eV. Moreover, TB-mBJ ...
> > I saw a literature on the gap calculaion with MBJ (tb09) for silicon, and > > it showed that theoretical results coincide with that in experiment. I an > > confused. > > A few days ago, I tried to installed the libxc linked to QE, and my ...
(Step 4) --> Step 52. 修改INCAR的参数:ISTART = 1 # 读取WAVECARICHGCAR = 0NELM = 400 # MBJ修正的收敛性比较糟糕,所以电子步上限建议设高一些ALGO = All # 该算法计算得偏慢,但是相对来说比较好收敛METAGGA = MBJ # 在vaspwiki中有其他的选择,比如SCAN等LASPH = .T.GGA = CA3. 如果研究...
GGA + UmBJ-GGADensity of statesMagnetic propertiesJournal of Superconductivity and Novel Magnetism - In this study, we have investigated the structural, electronic, magnetic, elastic, thermoelectric, and thermal properties of Co2FeGa1xSix......