和qe自带的kpoints.x类似,都是会根据你结构的布拉伐格子来产生对应对称性的k点,但是和epw这里需要的是不一样的。 可以使用wannier90自带的kmesh.pl来产生k点,这样的k点就是和对称性无关,并且从0到1均匀分割的。如下。 ./kmesh.pl 4 4 4 K_POINTS crystal 64 0.00000000 0.00000000 0.00000000 1.562500e-02...
K_POINTS {crystal} 432 ……一堆点坐标。然后wannier90的in里也完全一样,就没事了 02-24· 北京 回复喜欢 Emily 请问解决了吗? 2024-06-27· 重庆 回复喜欢 中田 我遇到的问题就是用kmesh生成的K点比正常K点计算nonscf的时候数目自动增多(为了保持对称性),设置nosym=.true.就可以...
Existing Hessian file deleted.Calculation is Spin_restrictedThe point group of the crystal is:monocli...
Calculations have been done for a quadratic and a triangular photonic crystal fiber structure. With the new coupling reducing (CR) k ja:math -points, the convergence of the eigenfrequencies for both the fundamental and second order modes with respect to supercell size is considerably improved. ...
One thing is crystal clear to me though, the Alder Lake stack is a bit of a mess, but still much better suited than Ryzen going beyond 8 physical cores for MSDT. At the same time, the only reason Intel has is its own lack of node progress Last edited: Oct ...
Synthesis, Crystal Structure, and Magnetic Studies of One-Dimensional Cyano-Bridged Ln 3+ Cr 3+ Complexes with bpy as a Blocking Ligand The reaction of Ln(NO3)3.aq with K3[Cr(CN)6] and 2,2'-bipyridine (bpy) in a water/ethanol solution led to two families of complexes: 4 one-...
An informal seminar on the crystal chemistry, natural occurrence, and conditions of formation of amphiboles, Forty minute talks by twelve invited speakers were each followed by fifteen minutes of discussion. The topics and speakers are g... A Ben-Israel,MJL Kirby 被引量: 9发表: 1969年 A note...
和qe自带的kpoints.x类似,都是会根据你结构的布拉伐格子来产生对应对称性的k点,但是和epw这里需要的是不一样的。 可以使用wannier90自带的kmesh.pl来产生k点,这样的k点就是和对称性无关,并且从0到1均匀分割的。如下。 ./kmesh.pl 4 4 4 K_POINTS crystal 64 0.00000000 0.00000000 0.00000000 1.562500e-02...
From the analysis of our results, we could relate k-point density and plane wave cut-off to material parameters such as density, the slope of bands, number of band-crossings, the maximum plane-wave cut-off used in pseudopotential generation, crystal systems, and the number of unique species...