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scdxchenfang

木虫 (正式写手)

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专业: 原子和分子物理

[求助] Morphology预测形貌出现warning，求解决

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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