标题: 求助表面结构lobster计算COHP的KPOINTS文件设置 [打印本页] 作者Author: lora2021 时间: 2023-10-23 12:51 标题: 求助表面结构lobster计算COHP的KPOINTS文件设置 大家好：
之前算过体相结构的COHP，挺顺利的，这次算的是一个表面结构，看表面上两个原子之间的成键，然后不论怎么调整，系统一直提示错误，先是说KPOINTS文件里面读不到倒易点阵关键参数，就去之前scf计算的vasprun.xml文件里面读，读完又提示：我用的是完全对称的K点：You are using a fully symmetrized k-point grid.要求要重新设置K点，达到“无对称”性的K点结构，原文：Please Prepare a k-point grid that spans EITHER the whole Brillouin zone (i.e. without symmetry) or half of the Brillouin zone WARNING: (i.e. only time reversal symmetry)，这里面的“时间反对称”是什么意思？我查了好多地方，不知道怎么处理这个地方的。
按照lobster的手册，要求准备KPOINTS文件，不能是自动生成的：The path through the Brillouin zone needed to display a fatband plot must be prepared manually.In VASP, the k-points forming the path are put together with other k-points within the KPOINTS
file. Hence, instead of using the automatic k-mesh generation, all k-points (for an SCF calculation and for the fatband purpose) are entered explicitly (see VASP manual how to do this). To
avoid double counting, add the k-points for the fatband purpose with a zero weight at the end of the KPOINTS file.
那我就用之前scf计算用的K点：
Auto
0
G
9 6 1
0. 0. 0.
还是不行
修改INCAR，关闭对称性，提高NBANDS数量至1800：
PREC = A
ENCUT = 400 eV
NELMIN= 5
LREAL = A
# ALGO = Fast
EDIFF = 1E-5
# ISMEAR = 0
# SIGMA = 0.02
NPAR = 8 ## Important to reduce calculate time, equal sqrt(cpu cores)
# LDAU=.TRUE. ## For LDA + U set
# LDAUTYPE=2
# LDAUL=2 -1
# LDAUU=3 0
# LDAUJ=0 0
ISMEAR = -5
LCHARG = F
LWAVE = T
IVDW = 12
还是一样提示出错，错误信息都不变的，奇怪的很
我的lobsterin文件
COHPstartEnergy -20
COHPendEnergy 10
usebasisset pbeVaspFit2015
basisfunctions Ni 4s 3d 4p
basisfunctions Mo 5s 4d 5p
basisfunctions N 2s 2p
cohpbetween atom 114 atom 124 orbitalwise
autoRotate
cohpGenerator from 1.9 to 2.1 type Mo type N
实在没招了，上来请教大家帮忙，我到底哪里错了？该怎么修改？
作者Author: lora2021 时间: 2023-10-23 12:53
lobster的手册里还提到，要用单点计算：“please run the single-point calculation with the “default” (complex) version, no matter which kpoint(s) you are looking at.”所以应该不是计算band的那种K点结构，我晕了！作者Author: 我爱学习d 时间: 2024-6-3 10:07
你好，请问问题解决了吗？作者Author: rll 时间: 2024-10-11 14:53
您好，请问您的问题解决了吗？我这的问题和您差不多作者Author: rll 时间: 2024-10-11 14:53