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 bug in the ESM module Date: 2016/04/15 00:37 Name: Yun-Peng Wang   I found a bug in the ESM module of OPENMX version 3.8, the bug can be reproduced following:1. starting from Al-Si111_ESM.dat2. increases the lattice constant in the y,z directions. I did this: 3.839590->13.839590 and 3.325182->13.325182. Although after increasing the lattice constant the system makes no sense in physics, but it is not an illegal system for OPENMX.3. Use "on3" mode of ESM, the results look making sense.4. Use "on4" mode of ESM, then the results go bad. This is what I got:******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT & ESM... Boundary condition = metal| | cell | metal Total number of electrons = 0.058669845 Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: 0.00000 KGrids2: -0.33333 -0.00000 0.33333 KGrids3: -0.33333 0.00000 0.33334 Eigen, time=0.011400 DM, time=0.000000 1 Al MulP 10.7724 10.7724 sum 21.5448 2 Si MulP 9.1184 9.1184 sum 18.2368 3 Si MulP 0.3765 0.3765 sum 0.7531 4 Si MulP 0.5079 0.5079 sum 1.0158 5 Si MulP 0.0087 0.0087 sum 0.0174 6 Si MulP 0.0087 0.0087 sum 0.0175 7 Si MulP 0.6673 0.6673 sum 1.3346 8 Si MulP 0.9896 0.9896 sum 1.9791 9 Si MulP 1.9726 1.9726 sum 3.9453 10 Al MulP 1.0223 1.0223 sum 2.0445 Sum of MulP: up = 25.44444 down = 25.44444 total= 50.88889 ideal(neutral)= 38.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.004217602964 Uele =-25239407963.159320831299 dUele =3257223185.763450622559 NormRD = 32.706836704259 Criterion = 0.000001000000The most severe problem is the huge value of Uele and the wrong number of electrons.
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 Re: bug in the ESM module ( No.1 ) Date: 2016/04/15 14:08 Name: T. Ohwaki Dear Yun-Peng,Thank you for using ESM module and your report.I will check the problem. To make sure, I need detailed information on your input data related to the calculation model structure.Could you show me the following data, please? a) Atoms.Number b) Atoms.SpeciesAndCoordinates.Unit c) Atoms.SpeciesAndCoordinates d) Atoms.UnitVectors.Unit e) Atoms.UnitVectorsAnd if you change ant other parameter in the original input file,please let me know it.Thank you!!Waki.

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