# BMIX_MAG = 0.00001 #GGA+Usettings if necessary # LDAU = .TRUE. # LDAUTYPE = 2 # LDAUL = 2 -1 # LDAUU = 5.00 0.00 # LDAUJ = 0.00 0.00 # LDAUPRINT = 1 # LMAXMIX = 4 4. 关于K点设置 In general, if you're performing a static calculation and your system has a simple ...
4.3 DFT+U反铁磁NiO计算 准备文件: 除了INCAR中需要增加DFT+U的参数,其它文件不变。DFT+U由以下参数控制根据使用的赝势不同分为LDA+U和GGA+U,这里是LDA+U,对Ni原子增加U=8.00,J=0.95。 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8.00 0.00 LDAUJ = 0.95 0.00 LDAUPRINT = 1 官网...
I_CONSTRAINED_M=1只限制磁矩方向,I_CONSTRAINED_M=2同时限制磁矩大小和方向。 (33) LDAU:针对强关联系统进行L(S)DA+U计算,需结合LDAUTYPE、LDAUL、LDAUU、LDAUJ、LDAUPRINT等参数。 (34) IVDW:一种范德华力计算方法,计算中增加范德瓦耳斯相互作用,IVDW=0表示不加范德瓦耳斯相互作用,而IVDW> 0则可以选择...
LDAUPRINT = 0 | 1 | 2 控制L(S)DA+U模块的详细程度(0:无声;1:将占用矩阵写到OUTCAR;2:同1,并将势能矩阵转储到stdout,默认值:LDAUPRINT = 0) 重要的是意识到当使用L(S)DA+U时,总的来说总能量将取决与参数U和J。因此将计算得到的总能量与不同的U和J进行比较是没有意义的(c.q. U-J in ca...
LDAUL = 2 LDAUU = LDAUJ = LDAUPRINT = 0 按照说明书上的说法，就是我应该将上述命令加入到...
#LDAUPRINT = 2 #HSE06 #LHFCALC = .TRUE.#HFSCREEN = 0.207 #ALGO = Dumped #TIME = 0.2...
0.00 3.012LDAUJ = 0.00 0.00 0.902LDAUPRINT = 2LVDW = .TRUE.再请教您一个问题,在+U...
We read every piece of feedback, and take your input very seriously. Include my email address so I can be contacted Cancel Submit feedback Saved searches Use saved searches to filter your results more quickly Cancel Create saved search Sign in Sign up Reseting focus {...
#LDAUJ = 0.0 0.0 0.0 0.0 #LDAUPRINT = 2 #LASPH = .TRUE. #LMAXMIX = 6 #LSCC### 打开加U计算的开关 #LSCC = .TRUE. #LSCCL = -1 3 2 -1 #LDIPOL=.TRUE. #Electric field#加电场所需参数 LDIPOL =.TRUE. IDIPOL = 1 #1/2/3# EFIELD = 100...
#LDAUPRINT = 2 #HSE06 #LHFCALC = .TRUE.#HFSCREEN = 0.207 #ALGO = Dumped #TIME = 0.2...