bug in the ESM module |
- Date: 2016/04/15 00:37
- Name: Yun-Peng Wang
<ypwang@ufl.edu>
- 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.dat
2. 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_ESM> Poisson's equation using FFT & ESM...
<Poisson_ESM> Boundary condition = metal| | cell | metal
<Poisson_ESM> Total number of electrons = 0.058669845
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Solving the eigenvalue problem...
KGrids1: 0.00000
KGrids2: -0.33333 -0.00000 0.33333
KGrids3: -0.33333 0.00000 0.33334
<Band_DFT> Eigen, time=0.011400
<Band_DFT> 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
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.004217602964
<DFT> Uele =-25239407963.159320831299 dUele =3257223185.763450622559
<DFT> NormRD = 32.706836704259 Criterion = 0.000001000000
The most severe problem is the huge value of Uele and the wrong number of electrons.
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