Warning: maybe redundant bonding between orb: 479 and 511 the difference between this bond and existed bond is negligible (<1e-5), therefore we skip it

[hl-0626]

你好，我在利用mcsolver进行Neel温度计算时，会出现这样的报错，但是程序还会接着往下运行，运行处理出来的结果不符合预期，我想知道出现这种报错的原因是什么呢，如何解决呢？

[golddoushi]

这个警告出现的原因是同一个耦合定义了好几遍。程序会自动忽略重复的定义。

[hl-0626]

你好，谢谢您的及时回复，我还想请教一下如果我在重复定义耦合的情况下提交计算，最终计算的结果是正确的吗，是可用的吗？还是说我必须不能重复定义耦合，再提交计算呢？ 期待得到您的答复，谢谢！ On 5/5/2022 15:41，Liang ***@***.***> wrote： 这个警告出现的原因是同一个耦合定义了好几遍。程序会自动忽略重复的定义。 — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: ***@***.***>

[golddoushi]

有重复定义的结果与无重复定义的结果原则上是一样的。但是结果是否正确，还依赖于其他因素，例如耦合能大小是否正确，是否漏设了耦合

[hl-0626]

嗯嗯，好，我明白啦，谢谢您的解答！ 祝您生活愉快，工作顺利！ On 5/5/2022 16:06，Liang ***@***.***> wrote： 有重复定义的结果与无重复定义的结果原则上是一样的。但是结果是否正确，还依赖于其他因素，例如耦合能大小是否正确，是否漏设了耦合 — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: ***@***.***>

[hl-0626]

您好！很抱歉打扰您！我的体系是一个二维反铁磁材料，有0号原子核1号原子，参数我也检查过了，除了重复的耦合作用之外，没有发现问题，但是在我提交任务时，就只跑一步就自动停止了，试了好多方法依然是这样，也问了周边的同学，但是也不知道那里出了问题，所以向麻烦您能帮我看看吗？ 谢谢您，再次向您表达我的感谢1 On 5/5/2022 ***@***.***> wrote： 嗯嗯，好，我明白啦，谢谢您的解答！ 祝您生活愉快，工作顺利！ On 5/5/2022 16:06，Liang ***@***.***> wrote： 有重复定义的结果与无重复定义的结果原则上是一样的。但是结果是否正确，还依赖于其他因素，例如耦合能大小是否正确，是否漏设了耦合 — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: ***@***.***> This is mcsolver's save file, version: 2.3 Lattice: 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 Supercell used in MC simulations: 16 16 1 Orbitals in cell: 2 Positions, initial spin states and onsite-anisotropy of every orbital: orb 0: type 0 spin -2.000000000 pos [0.000000000 0.000000000 0.000000000] Dz -1.53695796875 Dx 0.000000000 Dy 0.000000000 orb 1: type 0 spin 2.000000000 pos [0.500000000 0.500000000 0.000000000] Dz -1.53695796875 Dx 0.000000000 Dy 0.000000000 Bonds: 16 id, source, target, overLat, Jz, Jx, Jy of each bond: bond 0: Jz -81.67751000000 Jx -81.67751000000 Jy -81.67751000000 0 0 0 0 0 0 orb 0 to orb 1 over [0 0 0] bond 1: Jz -81.67751000000 Jx -81.67751000000 Jy -81.67751000000 0 0 0 0 0 0 orb 0 to orb 1 over [-1 0 0] bond 2: Jz -81.67751000000 Jx -81.67751000000 Jy -81.67751000000 0 0 0 0 0 0 orb 0 to orb 1 over [-1 -1 0] bond 3: Jz -81.67751000000 Jx -81.67751000000 Jy -81.67751000000 0 0 0 0 0 0 orb 0 to orb 1 over [0 -1 0] bond 4: Jz -36.10619921875 Jx -36.10619921875 Jy -36.10619921875 0 0 0 0 0 0 orb 0 to orb 0 over [1 0 0] bond 5: Jz -36.10619921875 Jx -36.10619921875 Jy -36.10619921875 0 0 0 0 0 0 orb 0 to orb 0 over [0 1 0] bond 6: Jz -36.10619921875 Jx -36.10619921875 Jy -36.10619921875 0 0 0 0 0 0 orb 0 to orb 0 over [-1 0 0] bond 7: Jz -36.10619921875 Jx -36.10619921875 Jy -36.10619921875 0 0 0 0 0 0 orb 0 to orb 0 over [0 -1 0] bond 8: Jz -81.67751000000 Jx -81.67751000000 Jy -81.67751000000 0 0 0 0 0 0 orb 1 to orb 0 over [0 0 0] bond 9: Jz -81.67751000000 Jx -81.67751000000 Jy -81.67751000000 0 0 0 0 0 0 orb 1 to orb 0 over [1 0 0] bond 10: Jz -81.67751000000 Jx -81.67751000000 Jy -81.67751000000 0 0 0 0 0 0 orb 1 to orb 0 over [1 1 0] bond 11: Jz -81.67751000000 Jx -81.67751000000 Jy -81.67751000000 0 0 0 0 0 0 orb 1 to orb 0 over [0 1 0] bond 12: Jz -36.10619921875 Jx -36.10619921875 Jy -36.10619921875 0 0 0 0 0 0 orb 1 to orb 1 over [1 0 0] bond 13: Jz -36.10619921875 Jx -36.10619921875 Jy -36.10619921875 0 0 0 0 0 0 orb 1 to orb 1 over [0 1 0] bond 14: Jz -36.10619921875 Jx -36.10619921875 Jy -36.10619921875 0 0 0 0 0 0 orb 1 to orb 1 over [-1 0 0] bond 15: Jz -36.10619921875 Jx -36.10619921875 Jy -36.10619921875 0 0 0 0 0 0 orb 1 to orb 1 over [0 -1 0] Dipole long range correction: alpha 0.0 Temperature scanning region: Tmin 0.000000000 Tmax 150.000000000 nT 20 Field scanning region: Hmin 0 Hmax 0.1 nH 1 Measurement: measure the correlation function between orb0 and orb0 over [0 0 0] OrbGroup: 1 Supergroup group0 orb0-orb0 Sweeps for thermalization and statistics, and relaxiation step for each sweep: 80000 640000 0 Model type: Heisenberg Algorithm: Metropolis XAxis type: T Distribution output frame: 0 Ncores: 2

[golddoushi]

这个问题应该是温度=0导致的。MC不能模拟温度=0的情况，程序内置的防止低温模拟的功能有时候会失效。
总之，建议不要把温度设置为0，也不要设置太低。先模拟几个高温比如100-200，找到合适的温度范围