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mutong2011

铁杆木虫 (著名写手)

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专业: 凝聚态物性 II ：电子结构

[求助] vasp+phonopy HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> 已有3人参与

如题，计算声子谱就会出现下面的问题
我是在优化后的晶胞基础上计算的。

错误提示如下：
2D nano sheets (7x7x1 suppercell with 98 atoms)

RMM:  17 -0.942343569750E-01 0.31527E-06 0.21026E-03 12350 0.625E-04 0.126E-03
RMM:  18 -0.942334085135E-01 0.94846E-06 0.21158E-03 13011 0.546E-04 0.176E-04
RMM:  19 -0.942342475309E-01 -0.83902E-06 0.21084E-03 16212 0.468E-04 0.339E-04
RMM:  20 -0.942332862202E-01 0.96131E-06 0.21157E-03 15984 0.456E-04 0.124E-04
RMM:  21 -0.942338542508E-01 -0.56803E-06 0.21060E-03 16871 0.447E-04 0.714E-05
force on displaced ion    1 direction 3 :  -0.000  -0.000 -15.753
Linear response progress:
  Degree of freedom: 4/  6
   N    E                   dE          d eps    ncg    rms       rms(c)
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.001607746385296E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.248402947300057E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.096968393843224E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.277149249602769E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.000713619940973E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.061185467698283E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.233618218530094E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          2 -1.281021004033090E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.152963266781368E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          2 -1.060479053915007E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.071521153803398E-004
HAMIL_LR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal t
o |phi(0)>          4          1 -1.027161424264949E-004

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