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[求助]
几何结构优化时能量震荡，如何处理？ 已有1人参与
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现在做的掺杂体系，12.5%，25%，50%，其中12.5%，50%都能收敛，就是25%不能收敛，什么原因呢？ 不太可能是结构不合理吧，毕竟两边浓度都成功了。请大家指教。 像这种能量震荡的该如何调试呢？  castep文件：几何优化只有一个yes，3个no。 +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.002781 | -29834.670729 | <-- min BFGS | trial step | 1.000000 | 0.001926 | -29834.776186 | <-- min BFGS | line step | 3.251631 | -0.003682 | -29837.973701 | <-- min BFGS | quad step | 1.773369 | -0.002702 | -29838.006664 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS BFGS: finished iteration 100 with enthalpy= -2.98380067E+004 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 8.339837E-002 | 5.000000E-005 | eV | No | <-- BFGS | |F|max | 1.288961E-001 | 1.000000E-001 | eV/A | No | <-- BFGS | |dR|max | 6.082554E-004 | 5.000000E-003 | A | Yes | <-- BFGS | Smax | 4.065663E+000 | 2.000000E-001 | GPa | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS BFGS : WARNING - Geometry optimization failed to converge after 100 steps ================================================================================ BFGS : Final Configuration: ================================================================================ ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 7.8142248 0.0000000 0.0000000 0.8040702 0.0000000 0.0000000 0.0000000 7.8142248 0.0000000 0.0000000 0.8040702 0.0000000 0.0000000 0.0000000 8.1112610 0.0000000 0.0000000 0.7746250 Lattice parameters(A) Cell Angles a = 7.814225 alpha = 90.000000 b = 7.814225 beta = 90.000000 c = 8.111261 gamma = 90.000000 Current cell volume = 495.290711 A**3 ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.000000 0.000000 0.043401 x x O 2 0.000000 0.000000 0.516500 x x O 3 0.000000 0.243773 0.271102 x x O 4 0.000000 -0.248546 0.775364 x x O 5 0.000000 -0.243773 0.271102 x x O 6 0.000000 0.248546 0.775364 x x O 7 -0.243773 0.000000 0.271102 x x O 8 0.248546 0.000000 0.775364 x x O 9 0.243773 0.000000 0.271102 x x O 10 -0.248546 0.000000 0.775364 x x O 11 0.500000 0.000000 0.021770 x x O 12 0.500000 0.000000 0.520766 x x O 13 0.000000 0.500000 0.021770 x x O 14 0.000000 0.500000 0.520766 x x O 15 0.500000 0.250430 0.283155 x x O 16 0.500000 -0.257225 0.761425 x x O 17 -0.500000 -0.250430 0.283155 x x O 18 -0.500000 0.257225 0.761425 x x O 19 -0.250430 0.500000 0.283155 x x O 20 0.257225 0.500000 0.761425 x x O 21 0.250430 -0.500000 0.283155 x x O 22 -0.257225 -0.500000 0.761425 x x O 23 0.500000 0.500000 0.024175 x x O 24 0.500000 0.500000 0.533453 x x Na 1 -0.250144 0.250144 0.498527 x x Na 2 0.250144 -0.250144 0.498527 x x Na 3 -0.250144 -0.250144 0.498527 x x Na 4 0.250144 0.250144 0.498527 x x K 1 -0.248651 -0.248651 0.003625 x x K 2 0.248651 0.248651 0.003625 x x K 3 0.248651 -0.248651 0.003625 x x K 4 -0.248651 0.248651 0.003625 x x Fe 1 0.000000 0.000000 0.255229 x x Fe 2 0.500000 0.500000 0.744987 x x Nb 1 0.000000 0.000000 0.741251 x x Nb 2 0.500000 0.000000 0.252241 x x Nb 3 0.500000 0.000000 0.748703 x x Nb 4 0.000000 0.500000 0.252241 x x Nb 5 0.000000 0.500000 0.748703 x x Nb 6 0.500000 0.500000 0.249257 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx BFGS : Final Enthalpy = -2.98380067E+004 eV BFGS : Final <frequency> = 7075.84270 cm-1 BFGS : Final bulk modulus unchanged from initial value ********************************************************** *** There were at least 1 warnings during this run *** *** => please check the whole of this file carefully! *** ********************************************************** ***************************** Symmetrised Forces ***************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * O 1 0.00000 0.00000 -0.01499 * * O 2 0.00000 0.00000 0.05276 * * O 3 0.00000 0.05652 -0.01386 * * O 4 0.00000 -0.03243 -0.01695 * * O 5 0.00000 -0.05652 -0.01386 * * O 6 0.00000 0.03243 -0.01695 * * O 7 -0.05652 0.00000 -0.01386 * * O 8 0.03243 0.00000 -0.01695 * * O 9 0.05652 0.00000 -0.01386 * * O 10 -0.03243 0.00000 -0.01695 * * O 11 0.00000 0.00000 0.02100 * * O 12 0.00000 0.00000 -0.00609 * * O 13 0.00000 0.00000 0.02100 * * O 14 0.00000 0.00000 -0.00609 * * O 15 0.00000 -0.00585 -0.03748 * * O 16 0.00000 0.08450 -0.01428 * * O 17 0.00000 0.00585 -0.03748 * * O 18 0.00000 -0.08450 -0.01428 * * O 19 0.00585 0.00000 -0.03748 * * O 20 -0.08450 0.00000 -0.01428 * * O 21 -0.00585 0.00000 -0.03748 * * O 22 0.08450 0.00000 -0.01428 * * O 23 0.00000 0.00000 0.00823 * * O 24 0.00000 0.00000 0.03740 * * Na 1 0.06417 -0.06417 0.09154 * * Na 2 -0.06417 0.06417 0.09154 * * Na 3 0.06417 0.06417 0.09154 * * Na 4 -0.06417 -0.06417 0.09154 * * K 1 -0.02515 -0.02515 -0.01297 * * K 2 0.02515 0.02515 -0.01297 * * K 3 0.02515 -0.02515 -0.01297 * * K 4 -0.02515 0.02515 -0.01297 * * Fe 1 0.00000 0.00000 -0.08922 * * Fe 2 0.00000 0.00000 -0.07155 * * Nb 1 0.00000 0.00000 0.04927 * * Nb 2 0.00000 0.00000 0.01781 * * Nb 3 0.00000 0.00000 -0.02764 * * Nb 4 0.00000 0.00000 0.01781 * * Nb 5 0.00000 0.00000 -0.02764 * * Nb 6 0.00000 0.00000 0.03392 * * * ****************************************************************************** *********** Symmetrised Stress Tensor *********** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x -4.065663 0.000000 0.000000 * * y 0.000000 -4.065663 0.000000 * * z 0.000000 0.000000 0.306267 * * * * Pressure: 2.6084 * * * ************************************************* Pseudo atomic calculation performed for O 2s2 2p4 Converged in 23 iterations to a total energy of -428.2520 eV Pseudo atomic calculation performed for Na 2s2 2p6 3s1 Converged in 21 iterations to a total energy of -1298.1443 eV Pseudo atomic calculation performed for K 3s2 3p6 4s1 Converged in 23 iterations to a total energy of -777.4801 eV Pseudo atomic calculation performed for Fe 3d6 4s2 Converged in 32 iterations to a total energy of -849.3473 eV Pseudo atomic calculation performed for Nb 4s2 4p6 4d4 5s1 Converged in 21 iterations to a total energy of -1537.8413 eV Charge spilling parameter for spin component 1 = 0.28% Charge spilling parameter for spin component 2 = 0.28% |
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