QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Dongzhe on April 11, 2022, 22:23
-
Dear,
For "Heisenberg exchange" calculations, why does the QuantumATK T-2022.03 perform two times self-consistent iterations (see below)?
| 0 E = -100.401 dE = 4.737280e+00 dH = 9.444844e-01 |
| 1 E = -100.834 dE = 4.324836e-01 dH = 3.583694e-01 |
| 2 E = -100.775 dE = 5.893032e-02 dH = 1.659173e-01 |
| 3 E = -100.888 dE = 1.129310e-01 dH = 4.560094e-02 |
| 4 E = -100.794 dE = 9.392506e-02 dH = 1.952596e-02 |
| 5 E = -100.862 dE = 6.809493e-02 dH = 1.538766e-02 |
| 6 E = -100.513 dE = 3.490458e-01 dH = 4.603800e-02 |
| 7 E = -100.494 dE = 1.864502e-02 dH = 1.258778e-02 |
| 8 E = -100.443 dE = 5.168407e-02 dH = 4.292440e-02 |
| 9 E = -100.439 dE = 3.538095e-03 dH = 9.348096e-03 |
| 10 E = -100.425 dE = 1.449278e-02 dH = 7.671024e-03 |
| 11 E = -100.381 dE = 4.393334e-02 dH = 4.790058e-02 |
| 12 E = -100.394 dE = 1.342525e-02 dH = 1.878510e-02 |
| 13 E = -100.386 dE = 8.093605e-03 dH = 2.448317e-02 |
| 14 E = -100.37 dE = 1.619775e-02 dH = 6.779465e-03 |
| 15 E = -100.37 dE = 5.293426e-04 dH = 7.708884e-03 |
| 16 E = -100.366 dE = 4.900332e-03 dH = 3.217318e-03 |
| 17 E = -100.369 dE = 3.306735e-03 dH = 6.027327e-03 |
| 18 E = -100.369 dE = 3.039395e-04 dH = 7.598019e-04 |
| 19 E = -100.369 dE = 7.937560e-05 dH = 3.017771e-04 |
| 20 E = -100.371 dE = 1.494264e-03 dH = 2.782688e-04 |
| 21 E = -100.371 dE = 2.023463e-05 dH = 7.269279e-05 |
| 22 E = -100.371 dE = 7.345684e-05 dH = 7.334537e-05 |
| 23 E = -100.371 dE = 6.034397e-05 dH = 1.240043e-05 |
| 24 E = -100.371 dE = 1.746288e-05 dH = 8.722722e-06 |
| 0 E = -354.079 dE = 7.788081e+00 dH = 9.662794e+00 |
| 1 E = -105.842 dE = 2.482368e+02 dH = 8.987565e+00 |
| 2 E = -291.555 dE = 1.857125e+02 dH = 1.312920e+01 |
| 3 E = -264.924 dE = 2.663083e+01 dH = 9.503063e+00 |
| 4 E = -95.0854 dE = 1.698383e+02 dH = 8.783043e+00 |
| 5 E = -113.512 dE = 1.842674e+01 dH = 2.381160e+00 |
| 6 E = -113.42 dE = 9.237015e-02 dH = 2.636393e+00 |
| 7 E = -110.732 dE = 2.688205e+00 dH = 2.519853e+00 |
| 8 E = -104.458 dE = 6.273797e+00 dH = 1.519096e+00 |
| 9 E = -101.192 dE = 3.265449e+00 dH = 7.110295e-01 |
| 10 E = -102.287 dE = 1.094407e+00 dH = 4.919104e-01 |
| 11 E = -102.427 dE = 1.405807e-01 dH = 5.630493e-01 |
| 12 E = -100.686 dE = 1.741583e+00 dH = 4.994816e-01 |
| 13 E = -100.764 dE = 7.791032e-02 dH = 3.522554e-01 |
| 14 E = -99.5672 dE = 1.196500e+00 dH = 4.429658e-01 |
| 15 E = -99.6605 dE = 9.332819e-02 dH = 1.111574e-01 |
| 16 E = -101.171 dE = 1.510161e+00 dH = 1.449661e-01 |
| 17 E = -101.159 dE = 1.207932e-02 dH = 5.939943e-01 |
| 18 E = -101.159 dE = 1.303078e-04 dH = 5.792142e-01 |
| 19 E = -101.16 dE = 1.279220e-03 dH = 5.783336e-01 |
| 20 E = -100.37 dE = 7.899985e-01 dH = 5.725896e-01 |
| 21 E = -100.336 dE = 3.370613e-02 dH = 1.311135e-01 |
| 22 E = -99.5191 dE = 8.171268e-01 dH = 1.336044e-01 |
| 23 E = -99.8314 dE = 3.122512e-01 dH = 1.117583e-01 |
| 24 E = -99.9239 dE = 9.249740e-02 dH = 6.342496e-02 |
| 25 E = -99.8953 dE = 2.863251e-02 dH = 1.762643e-02 |
| 26 E = -99.8318 dE = 6.348924e-02 dH = 1.213628e-02 |
| 27 E = -99.8548 dE = 2.300784e-02 dH = 1.129901e-02 |
| 28 E = -99.9246 dE = 6.980356e-02 dH = 6.431718e-03 |
| 29 E = -99.9313 dE = 6.673782e-03 dH = 3.452789e-03 |
| 30 E = -99.9225 dE = 8.761663e-03 dH = 6.301076e-04 |
| 31 E = -99.9249 dE = 2.454435e-03 dH = 1.537675e-03 |
| 32 E = -99.9253 dE = 4.006691e-04 dH = 1.465688e-03 |
| 33 E = -99.9255 dE = 1.193658e-04 dH = 6.954636e-05 |
| 34 E = -99.9255 dE = 2.101761e-05 dH = 6.262145e-05 |
| 35 E = -99.9254 dE = 7.186715e-05 dH = 8.748979e-05 |
| 36 E = -99.9255 dE = 9.048039e-05 dH = 1.382710e-04 |
| 37 E = -99.9255 dE = 2.276349e-05 dH = 2.726686e-05 |
Is it a bug?
Best regards,
Dongzhe Li
-
Dear Dongzhe,
It seems that you've used two separate calculators in your script generator. Could you put your input to check?
-
Hi,
I attached my input/output. It seems a bug in the new version.
Best regards,
Dongzhe
-
I checked with the older version and it is OK there. As you guessed it probably is a bug from the newer version.
I attached the output file. :)
-
Hi Dongzhe,
This is partly intended behavior since in our implementation, the calculation of the J_ij matrix elements require that all the atoms are located within a single unit cell. Since your configuration have some negative fractional coordinates, it will internally wrap the configuration and trigger a restart. Note, however, that the second update uses the already updated configuration and only takes 5 steps to converge (vs. 28 for the first update).
Also, I just found out now, that the check for doing a restart is too tight meaning that the program will often perform a restart even if it isn't really necessary. But again, this is just a few additional SCF steps.
Regards,
Troels