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scdxchenfang木虫 (正式写手)
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[求助]
Morphology预测形貌出现warning，求解决
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输出文件如下： Module : Morphology Version : 5.0 Build date : Oct 22 2009 Host : Node3-UbtSrv Operating system : linux Task started : Wed Nov 7 19:04:14 2012 ---- Morphology parameters ---- Job mode : New calculation Morphology method : Equilibrium morphology Surface generation : Flat surfaces Face list generation : Create new face list ---- Face list generator parameters ---- Minimum dhkl : 1.500 Maximum h, k, l : 2, 2, 2 Maximum number of faces : 100 ---- Surface energy calculation parameters ---- Calculation method : Fixed substrate thickness Substrate thickness : 7 ---- Energy parameters ---- Forcefield : cvff Electrostatic terms: Summation method : Ewald Accuracy : 0.001 kcal/mol Buffer width : 0.5 A van der Waals terms: Summation method : Atom based Truncation method : Cubic spline Cutoff distance : 12.5 A Spline width : 1 A Buffer width : 0.5 A ---- Lattice energies ---- Asymmetric unit fragments : 9 Unit cell fragments : 9 Lattice energy : -627.603 kcal/mol vdW contribution : -583.427 Electrostatic contribution : -44.176 H-bond contribution : 0.000 ---- Face list generation ---- Number of unique faces : 98 ---- Surface energy calculation ---- WARNING: Face { 0 0 1} is unstable. Surface energy value (-0.0108262 kcal/mol) of most stable surface is negative. WARNING: Face { 0 0 -1} is unstable. Surface energy value (-0.0108052 kcal/mol) of most stable surface is negative. WARNING: No habit calculation will be attempted because of unstable crystal surfaces. Task terminated : Wed Nov 7 20:52:34 2012 Total CPU time used : 1:15:10 hours WARNING: The growth rate calculation found one or more unstable crystal surfaces. Check the lattice energy, it should be negative for a stable crystal structure. If it is not you may be using an unsuitable forcefield for the crystal under consideration or you may have an unstable or an unoptimized crystal structure. Termination status : Not successful 力场我修改了，还是计算不成功？望高手指点，跪谢 |
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scdxchenfang
木虫 (正式写手)
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2楼2012-11-19 20:52:26