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1

General Questions and Answers / VNL 2016.3 stopped working - initializing shaders ....

« on: March 1, 2017, 11:47 »

Dear All,

I was working with VNL on my desktop yesterday when the Linux system of our institute crashed. When I came back this morning to use VNL, it is not opening.

It stopped at the point 'Initializing shaders .....'.

I re-installed the VNL desktop, but I got the same problem.

Do you have any idea how to fix this problem? please reply.

Thank you
Yasheng

2

General Questions and Answers / Extended Huckel Device calculation gets extremely slow

« on: December 9, 2016, 15:31 »

Hi

I am doing some device calculations using extended huckel theory. It was pretty fast in the beginning, but it gets very slow after some time. See the energy below

| 0 E = -10007.2 dE = 2.372717e+00 dM = 3.881271e+00 dH = 2.766148e+00 |
| 1 E = -9647.9 dE = 5.044531e-01 dM = 8.826795e-01 dH = 1.263772e+01 |
| 2 E = -9699.78 dE = 2.108909e-01 dM = 1.167843e+00 dH = 5.148475e+00 |
| 3 E = -9803.43 dE = 8.707716e-02 dM = 5.143593e-01 dH = 7.848367e-01 |
| 4 E = -9822.94 dE = 3.082800e-02 dM = 2.266662e-01 dH = 1.002323e+00 |
| 5 E = -9873.88 dE = 4.537150e-02 dM = 6.728930e-02 dH = 4.481365e-01 |
| 6 E = -9905.77 dE = 5.128498e-02 dM = 7.364029e-02 dH = 2.391064e-01 |
| 7 E = -9888.47 dE = 3.357228e-02 dM = 8.941489e-02 dH = 1.079357e-01 |
| 8 E = -9878.69 dE = 1.354342e-02 dM = 5.635861e-02 dH = 1.311752e-01 |
| 9 E = -9863.55 dE = 8.930520e-03 dM = 1.878326e-02 dH = 1.391255e-01 |
| 10 E = -9808.44 dE = 2.425624e-02 dM = 1.748760e-02 dH = 1.516485e-01 |
| 11 E = -9779.94 dE = 2.019184e-02 dM = 4.813811e-02 dH = 6.752169e-02 |
| 12 E = -9700.18 dE = 4.412686e-02 dM = 2.669891e-02 dH = 5.040059e-02 |
| 13 E = -9687.98 dE = 1.553101e-02 dM = 9.136254e-02 dH = 2.393973e-02 |
| 14 E = -9675.29 dE = 4.491408e-03 dM = 9.358001e-03 dH = 1.728568e-02 |
| 15 E = -9653.48 dE = 8.449555e-03 dM = 1.304811e-02 dH = 1.931539e-02 |
| 16 E = -9657.06 dE = 6.636468e-03 dM = 2.398464e-02 dH = 2.166887e-02 |
| 17 E = -9656.72 dE = 5.926826e-03 dM = 2.333166e-02 dH = 1.594946e-02 |
| 18 E = -9649.38 dE = 2.057189e-03 dM = 1.157775e-02 dH = 1.221886e-02 |
| 19 E = -9649.8 dE = 9.569909e-04 dM = 8.755228e-03 dH = 1.364530e-02 |
| 20 E = -9650.44 dE = 4.131596e-04 dM = 2.258146e-03 dH = 8.320241e-03 |
| 21 E = -9651.2 dE = 7.876470e-04 dM = 1.094355e-03 dH = 3.545779e-03 |
| 22 E = -9650.42 dE = 3.944362e-04 dM = 2.924421e-03 dH = 1.437835e-03 |
| 23 E = -9650.59 dE = 2.561794e-04 dM = 7.892831e-04 dH = 1.264300e-03 |
| 24 E = -9650.55 dE = 1.269612e-04 dM = 5.339099e-04 dH = 3.232002e-04 |
| 25 E = -9650.53 dE = 5.716055e-05 dM = 2.470325e-04 dH = 3.040669e-04 |
| 26 E = -9650.51 dE = 3.487375e-05 dM = 1.424110e-04 dH = 2.824968e-04 |
| 27 E = -9650.5 dE = 3.046916e-05 dM = 9.223943e-05 dH = 1.448771e-04 |
| 28 E = -9650.49 dE = 4.055575e-05 dM = 1.324895e-04 dH = 1.066330e-04 |
| 29 E = -9650.49 dE = 3.746318e-05 dM = 1.685873e-04 dH = 4.697196e-05 |
| 30 E = -9650.49 dE = 7.948944e-06 dM = 3.468878e-05 dH = 1.020323e-04 |
| 31 E = -9650.48 dE = 7.207351e-06 dM = 2.625369e-05 dH = 7.815433e-05 |
| 32 E = -9650.47 dE = 9.508154e-06 dM = 2.164556e-05 dH = 3.843625e-05 |
| 33 E = -9650.47 dE = 1.048967e-05 dM = 5.130989e-05 dH = 3.154927e-05 |
| 34 E = -9650.47 dE = 5.263989e-06 dM = 2.555428e-05 dH = 1.370972e-05 |
| 35 E = -9650.47 dE = 1.897275e-06 dM = 1.002230e-05 dH = 1.006073e-05 |
| 36 E = -9650.48 dE = 9.147661e-07 dM = 5.963234e-06 dH = 7.529066e-06 |
| 0 E = -9972.47 dE = 2.396304e+00 dM = 3.882094e+00 dH = 3.051248e+00 |
| 1 E = -9664.55 dE = 5.067676e-01 dM = 8.794833e-01 dH = 1.228658e+01 |
| 2 E = -9735.68 dE = 2.127791e-01 dM = 1.179770e+00 dH = 5.818448e+00 |
| 3 E = -9873.96 dE = 1.056756e-01 dM = 5.449805e-01 dH = 9.256945e-01 |
| 4 E = -9900.72 dE = 4.139485e-02 dM = 2.481530e-01 dH = 1.154714e+00 |
| 5 E = -9969.8 dE = 5.756637e-02 dM = 7.480533e-02 dH = 5.133595e-01 |
| 6 E = -9976.85 dE = 6.533643e-02 dM = 2.718134e-01 dH = 1.425417e-01 |
| 7 E = -9957.92 dE = 5.258978e-02 dM = 3.909658e-01 dH = 3.307109e-01 |
| 8 E = -9932.17 dE = 2.945179e-02 dM = 2.657950e-01 dH = 1.316867e-01 |
| 9 E = -9921.46 dE = 2.947370e-02 dM = 1.628053e-01 dH = 3.419604e-01 |
| 10 E = -9901.14 dE = 2.249100e-02 dM = 1.715336e-01 dH = 3.123765e-01 |
| 11 E = -9803.81 dE = 4.051056e-02 dM = 1.757609e-01 dH = 2.160042e-01 |
| 12 E = -9768.73 dE = 3.337533e-02 dM = 2.745907e-01 dH = 1.832847e-01 |
| 13 E = -9753.33 dE = 1.278105e-02 dM = 4.559303e-02 dH = 1.634954e-01 |
| 14 E = -9738.67 dE = 6.697541e-03 dM = 1.585258e-02 dH = 1.454397e-01 |
| 15 E = -9723.08 dE = 7.016223e-03 dM = 1.036462e-02 dH = 1.370453e-01 |
| 16 E = -9710.5 dE = 8.441387e-03 dM = 1.674829e-02 dH = 1.278319e-01 |
| 17 E = -9711.24 dE = 1.103741e-02 dM = 3.331772e-02 dH = 9.347300e-02 |
| 18 E = -9710.51 dE = 1.430376e-02 dM = 5.546725e-02 dH = 3.832660e-02 |
| 19 E = -9705.64 dE = 1.043261e-02 dM = 5.771637e-02 dH = 2.055331e-02 |
| 20 E = -9704.09 dE = 1.517789e-03 dM = 7.250730e-03 dH = 1.422365e-02 |
| 21 E = -9704.25 dE = 6.092258e-04 dM = 4.573158e-03 dH = 8.808351e-03 |
| 22 E = -9703.45 dE = 5.262796e-04 dM = 3.780297e-03 dH = 1.060313e-02 |
| 23 E = -9702.27 dE = 7.224439e-04 dM = 2.300360e-03 dH = 7.719219e-03 |
| 24 E = -9701.98 dE = 9.999892e-04 dM = 6.052943e-03 dH = 1.106367e-03 |
| 25 E = -9701.86 dE = 1.693533e-04 dM = 6.722706e-04 dH = 8.378249e-04 |
| 26 E = -9701.77 dE = 2.337466e-04 dM = 8.310487e-04 dH = 7.761768e-04 |
| 27 E = -9701.79 dE = 1.500651e-04 dM = 1.362241e-03 dH = 1.280371e-03 |
| 28 E = -9701.73 dE = 2.289511e-04 dM = 1.569001e-03 dH = 2.215329e-04 |
| 29 E = -9701.74 dE = 5.490650e-05 dM = 3.694301e-04 dH = 1.984777e-04 |
| 30 E = -9701.74 dE = 2.505310e-05 dM = 1.249585e-04 dH = 1.533695e-04 |
| 31 E = -9701.75 dE = 1.905561e-05 dM = 5.049472e-05 dH = 1.232262e-04 |
| 32 E = -9701.74 dE = 2.630230e-05 dM = 1.329433e-04 dH = 5.317673e-05 |
| 33 E = -9701.74 dE = 1.562071e-05 dM = 5.118395e-05 dH = 5.218829e-05 |
| 34 E = -9701.75 dE = 1.263054e-05 dM = 7.951046e-05 dH = 6.459322e-05 |
| 35 E = -9701.75 dE = 7.727156e-06 dM = 3.191942e-05 dH = 3.316060e-05 |
| 36 E = -9701.75 dE = 5.153394e-06 dM = 3.623935e-05 dH = 1.594992e-05 |
| 37 E = -9701.75 dE = 2.231581e-06 dM = 1.423721e-05 dH = 1.180548e-05 |
| 38 E = -9701.75 dE = 1.755838e-06 dM = 5.739102e-06 dH = 6.154657e-06 |
| 0 E = -23987.4 dE = 2.594486e+00 dM = 3.881963e+00 dH = 1.677087e+01 |
| 1 E = -24409 dE = 2.893981e-01 dM = 1.304877e+00 dH = 8.072611e+00 |
| 2 E = -24721.6 dE = 5.519631e-01 dM = 2.036661e+00 dH = 2.578159e+00 |
| 3 E = -24619.4 dE = 1.789553e-01 dM = 7.836281e-01 dH = 1.425827e+00 |

These highlighted steps are very slow. I noticed that there is the discontinuity in the energy here.

Let me know if you knw why this happens.

Thank you,
Yasheng

3

General Questions and Answers / Huckel basis set

« on: December 2, 2016, 16:39 »

Hi All,

I have a question about Huckel basis set. is it ok to mix different Huckel basis sets in one calculation? for example, If I have copper and oxygen in my system, can I use Cerda.Copper and Muller.Oxygen ?

Thanks,
Yasheng

4

General Questions and Answers / Polycrystal Builder

« on: November 29, 2016, 13:25 »

Hi All,

I wonder if there is a detailed documentation/manual available for Polycrystal Builder. I know that there is only one tutorial is about how to use this tool.

Specifically, what is the seed file in Polycrystal builder ? how do we use it ? what are Grid points and Jitter ? etc

Thank you,
Yasheng

5

General Questions and Answers / Building grain boundaries

« on: October 10, 2016, 12:11 »

Hi,

I was wondering if VNL has any dedicated grain boundary builder Addon feature? Something like this would be very helpful: https://staff.aist.go.jp/h.ogawa/GBstudio/indexE.html

Regards,
Yasheng

6

General Questions and Answers / number of K points vs number of cpus

« on: September 3, 2016, 21:53 »

Hi All,

I am using 2016 ATK. In one of my calculation, the number or symmetry reduced k-points is 50, and I used 24 cpus for doing the calculation.

And I got this warning in my output file:

+------------------------------------------------------------------------------+
| DiagonalizationSolver parallelization report. |
+------------------------------------------------------------------------------+
| Total number of processes: 24 |
| Total number of k-points: 50 |
| Processes per k-point: 1 |
| Number of process groups: 24 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| WARNING: Sub-optimal distribution of processes over k-points. |
| For optimal performance make sure the number of processes is |
| a multiple of the number of k-points times processes_per_kpoint. |
| 22 process(es) have fewer k-points assigned than others |
| and will be partially idle. |
+------------------------------------------------------------------------------+

Does this mean that I am only using 2 cpus? and 22 others are idle and wasted?
Should I use 50 cpus for this calculation to do 1 cpu for 1 kpoint? What if I don't have that many cpus available ?

Can you explain in detail how to do this and not wasting our time and computational resources?

Thank you,

Yasheng

7

General Questions and Answers / processes_per_kpoint in 2016 version

« on: August 25, 2016, 11:59 »

Hi,

In 2016 version, the default value of processes_per_kpoint=None. what does this setting mean? If we want to run parallel calculations, let say using 64 cpu, what should be the value of processes_per_kpoint ?

Thank you,
Yasheng

8

General Questions and Answers / Unusual transmission pathway

« on: August 11, 2016, 13:10 »

Dear All,

I calculated the transmission pathway for my nanowire, it is attached under this post. it seems that some of the pathways are interacting with the neighbouring images.

Do you have any explanation why this happens? Thank you.

Regards,
Yasheng

9

General Questions and Answers / APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

« on: August 5, 2016, 17:19 »

Dear all,

One of my device calculation stopped with the error 'APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)'.

It was ok until calculating density matrix. I don't have any information why this happened.

here is the last few lines of the OUTPUT file

+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| NEGF Slater-Koster Calculation [Started Fri Aug 5 15:45:13 2016] |
| |
+------------------------------------------------------------------------------+
| Left electrode chemical potential = -2.866209 eV |
| Right electrode chemical potential = -2.866209 eV |
+------------------------------------------------------------------------------+

+------------------------------------------------------------------------------+
| Checkpoint Handler |
| Filename : /localscratch/1098620/checkpoint93539301.nc |
| Interval : 0.5 h |
+------------------------------------------------------------------------------+

|--------------------------------------------------|
Calculating Density Matrix : APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

Please help me why this error happen and how to get rid of it.

Thanks,
Yasheng

10

General Questions and Answers / visualizing trajectory file in builder using ATK-VNL 2016

« on: August 1, 2016, 17:37 »

Dear all,

I dragged a trajectory file to visualize the converged structure into builder icon in VNL 2016, but nothing happened - disappointing.

In VNL-ATK 2015, we can visualize the structure from trajectory file using the same procedure.

I don't know if it is only happening in my computer, or this feature is not working in 2016 version.

Please comment,

Regards,
Yasheng

11

General Questions and Answers / "IndentationError: unexpected indent" with ATK 2016

« on: August 1, 2016, 17:32 »

Dear All,
My first calculation with ATK 2016 version ended with some unexpected error.

IndentationError: unexpected indent
File "6_Cu111.py", line 149
element=PeriodicTable.Oxygen,

Does anyone have similar problem? I've never seen this type of error with 2015 version.

I don't know what caused this indentation error. please help me.

Regards,
Yasheng

12

General Questions and Answers / convergence of electronic steps

« on: May 25, 2016, 13:47 »

Hi All,

In some of my calculations about copper, the electronic steps didn't reach to the convergence criteria even after 100 steps. My input geometry is totally fine.

I have several calculations about electronic step convergence:

(1) if the calculation is not converged in 100 steps in the first iteration, should we stop the calculation ?

I used VASP in the past, and I know that if the electronic steps are not converge within 60 steps, it may never converge to a correct point.

(2) what parameters should we change in order to improve the convergence of electronic steps? is it advisable to reduce the default value of 100?
this will save lots of computational time.

(3) why electronic steps starts from the beginning after some point? for example, it started again after 69 steps in the following.

| 59 E = -1246.98 dE = 4.368101e-05 dH = 1.786340e-04 |
| 60 E = -1246.98 dE = 5.037624e-06 dH = 3.781145e-04 |
| 61 E = -1246.98 dE = 9.507093e-05 dH = 3.482599e-04 |
| 62 E = -1246.98 dE = 3.373443e-04 dH = 2.369808e-04 |
| 63 E = -1246.98 dE = 4.426763e-05 dH = 2.682930e-04 |
| 64 E = -1246.98 dE = 2.668267e-04 dH = 3.610266e-04 |
| 65 E = -1246.98 dE = 9.848244e-05 dH = 3.206175e-04 |
| 66 E = -1246.98 dE = 3.940795e-05 dH = 3.459671e-04 |
| 67 E = -1246.98 dE = 1.658013e-04 dH = 2.997976e-04 |
| 68 E = -1246.98 dE = 8.704261e-04 dH = 2.078371e-04 |
| 69 E = -1246.98 dE = 7.643722e-05 dH = 8.128114e-05 |
| 0 E = -1240.08 dE = 7.133912e+00 dH = 5.366699e-01 |
| 1 E = -1245.98 dE = 5.897190e+00 dH = 5.358317e+00 |
| 2 E = -1246.64 dE = 6.591385e-01 dH = 3.501596e+00 |
| 3 E = -1246.8 dE = 1.580933e-01 dH = 1.868855e+00 |
| 4 E = -1246.79 dE = 1.079831e-02 dH = 8.475331e-01 |
| 5 E = -1246.95 dE = 1.641210e-01 dH = 6.761916e-01 |
| 6 E = -1246.96 dE = 6.106092e-03 dH = 4.737110e-01 |
| 7 E = -1246.97 dE = 1.202358e-02 dH = 1.909652e-01 |
| 8 E = -1246.97 dE = 1.065937e-03 dH = 3.931564e-02 |
| 9 E = -1246.97 dE = 2.437046e-03 dH = 1.370048e-02 |
| 10 E = -1246.98 dE = 9.912009e-03 dH = 3.337312e-02 |
| 11 E = -1246.98 dE = 4.820900e-03 dH = 2.640971e-02 |
| 12 E = -1246.98 dE = 3.684409e-05 dH = 8.895276e-03 |
| 13 E = -1246.98 dE = 8.344278e-04 dH = 3.821078e-03 |
| 14 E = -1246.98 dE = 1.638135e-03 dH = 6.302628e-03 |
| 15 E = -1246.98 dE = 1.240433e-03 dH = 1.027380e-02 |
| 16 E = -1246.98 dE = 1.089459e-03 dH = 5.556997e-04 |
| 17 E = -1246.98 dE = 8.822298e-04 dH = 3.933145e-03 |
| 18 E = -1246.98 dE = 9.524512e-06 dH = 2.462810e-03 |
| 19 E = -1246.98 dE = 9.289255e-05 dH = 1.617952e-03 |
| 20 E = -1246.98 dE = 2.153109e-04 dH = 1.161249e-03 |
| 21 E = -1246.98 dE = 5.167325e-05 dH = 1.477218e-03 |
| 22 E = -1246.98 dE = 4.377269e-04 dH = 1.034787e-03 |
| 23 E = -1246.98 dE = 1.893979e-04 dH = 9.943237e-04 |
| 24 E = -1246.98 dE = 4.862780e-06 dH = 9.702297e-04 |
| 25 E = -1246.98 dE = 7.823002e-04 dH = 5.141970e-04 |
| 26 E = -1246.98 dE = 3.856066e-04 dH = 1.698921e-04 |
| 27 E = -1246.98 dE = 1.709571e-04 dH = 9.964521e-05 |
| 28 E = -1246.98 dE = 3.393021e-05 dH = 1.800448e-04 |
| 29 E = -1246.98 dE = 6.983680e-05 dH = 1.679977e-04 |
| 30 E = -1246.98 dE = 6.341396e-05 dH = 3.965932e-04 |
| 31 E = -1246.98 dE = 6.383113e-06 dH = 2.823209e-04 |
| 32 E = -1246.98 dE = 2.617392e-04 dH = 7.945525e-04 |
| 33 E = -1246.98 dE = 2.820209e-05 dH = 2.956263e-04 |
| 34 E = -1246.98 dE = 5.057286e-04 dH = 5.262334e-04 |
| 35 E = -1246.98 dE = 1.126218e-04 dH = 3.567578e-04 |
| 36 E = -1246.98 dE = 4.158436e-04 dH = 1.609217e-04 |
| 37 E = -1246.98 dE = 4.359349e-05 dH = 3.023100e-04 |
| 38 E = -1246.98 dE = 1.468934e-04 dH = 2.954770e-04 |
| 39 E = -1246.98 dE = 1.901036e-04 dH = 6.994830e-04 |
| 40 E = -1246.98 dE = 7.926310e-05 dH = 3.444326e-04 |
| 41 E = -1246.98 dE = 4.935276e-05 dH = 4.498115e-04 |
| 42 E = -1246.98 dE = 3.897832e-04 dH = 2.519534e-04 |
| 43 E = -1246.98 dE = 1.439375e-04 dH = 3.627114e-04 |
| 44 E = -1246.98 dE = 2.911566e-04 dH = 1.956029e-04 |
| 45 E = -1246.98 dE = 7.856301e-04 dH = 9.814072e-04 |
| 46 E = -1246.98 dE = 6.784452e-04 dH = 7.064373e-04 |
| 47 E = -1246.98 dE = 8.100505e-05 dH = 4.376287e-04 |
| 48 E = -1246.98 dE = 1.192990e-04 dH = 6.228031e-04 |
| 49 E = -1246.98 dE = 1.241586e-04 dH = 3.297124e-04 |
| 50 E = -1246.98 dE = 1.454019e-04 dH = 1.548489e-04 |
| 51 E = -1246.98 dE = 8.201463e-05 dH = 3.108167e-04 |
| 52 E = -1246.98 dE = 7.783803e-06 dH = 2.167382e-04 |
| 53 E = -1246.98 dE = 8.125655e-05 dH = 2.073250e-04 |
| 54 E = -1246.98 dE = 3.285735e-05 dH = 1.864037e-04 |
| 55 E = -1246.98 dE = 2.633893e-04 dH = 1.238985e-04 |
| 56 E = -1246.98 dE = 6.812591e-05 dH = 5.054434e-04 |
| 57 E = -1246.98 dE = 1.949805e-04 dH = 5.283629e-04 |
| 58 E = -1246.98 dE = 3.995733e-04 dH = 5.910200e-04 |
| 59 E = -1246.98 dE = 4.368101e-05 dH = 1.786340e-04 |
| 60 E = -1246.98 dE = 5.037624e-06 dH = 3.781145e-04 |
| 61 E = -1246.98 dE = 9.507093e-05 dH = 3.482599e-04 |
| 62 E = -1246.98 dE = 3.373443e-04 dH = 2.369808e-04 |
| 63 E = -1246.98 dE = 4.426763e-05 dH = 2.682930e-04 |
| 64 E = -1246.98 dE = 2.668267e-04 dH = 3.610266e-04 |
| 65 E = -1246.98 dE = 9.848244e-05 dH = 3.206175e-04 |
| 66 E = -1246.98 dE = 3.940795e-05 dH = 3.459671e-04 |
| 67 E = -1246.98 dE = 1.658013e-04 dH = 2.997976e-04 |
| 68 E = -1246.98 dE = 8.704261e-04 dH = 2.078371e-04 |
| 69 E = -1246.98 dE = 7.643722e-05 dH = 8.128114e-05 |
| 0 E = -1882.36 dE = 1.000000e+00 dH = 6.067669e+00 |
| 1 E = -1833.95 dE = 4.841249e+01 dH = 7.037779e+00 |
| 2 E = -1810.04 dE = 2.390600e+01 dH = 5.350522e+00 |
| 3 E = -1791.66 dE = 1.838052e+01 dH = 2.234977e+00 |
| 4 E = -1735.54 dE = 5.611930e+01 dH = 4.416265e+00 |
| 5 E = -1701.36 dE = 3.417818e+01 dH = 5.501291e+00 |
| 6 E = -1642.52 dE = 5.884085e+01 dH = 5.518763e+00 |
| 7 E = -1464.12 dE = 1.783996e+02 dH = 1.433231e+00 |
| 8 E = -1427.85 dE = 3.627378e+01 dH = 4.825174e+00 |
| 9 E = -1363.28 dE = 6.456355e+01 dH = 3.625207e+00 |
| 10 E = -1258.4 dE = 1.048804e+02 dH = 4.549404e+00 |
| 11 E = -1128.54 dE = 1.298649e+02 dH = 4.110742e+00 |
| 12 E = -1260.09 dE = 1.315525e+02 dH = 4.602126e+00 |
| 13 E = -1198.28 dE = 6.180775e+01 dH = 4.084041e+00 |
| 14 E = -1255.58 dE = 5.730084e+01 dH = 3.162926e+00 |
| 15 E = -1252.42 dE = 3.168528e+00 dH = 3.119855e+00 |
| 16 E = -1241.24 dE = 1.117826e+01 dH = 1.880646e+00 |
| 17 E = -1240.75 dE = 4.828016e-01 dH = 8.987117e-01 |
| 18 E = -1249.8 dE = 9.049734e+00 dH = 6.805762e-01 |
| 19 E = -1248.74 dE = 1.061370e+00 dH = 1.054618e+00 |
| 20 E = -1247.7 dE = 1.040881e+00 dH = 1.495604e+00 |
| 21 E = -1249.74 dE = 2.037401e+00 dH = 2.107647e+00 |
| 22 E = -1249.64 dE = 9.864629e-02 dH = 1.021257e+00 |
| 23 E = -1250.2 dE = 5.639451e-01 dH = 1.983735e+00 |
| 24 E = -1250.29 dE = 8.755569e-02 dH = 5.740049e-01 |
| 25 E = -1249.84 dE = 4.523109e-01 dH = 3.277143e-01 |
| 26 E = -1249.89 dE = 4.685521e-02 dH = 5.562099e-01 |
| 27 E = -1249.66 dE = 2.310822e-01 dH = 7.267690e-02 |
| 28 E = -1249.51 dE = 1.490509e-01 dH = 7.603825e-02 |
| 29 E = -1249.4 dE = 1.080561e-01 dH = 6.337958e-02 |
| 30 E = -1249.24 dE = 1.552938e-01 dH = 5.827491e-02 |
| 31 E = -1249.11 dE = 1.374645e-01 dH = 2.121851e-01 |
| 32 E = -1248.8 dE = 3.035046e-01 dH = 1.141630e-01 |
| 33 E = -1248.54 dE = 2.660745e-01 dH = 1.195414e-01 |
| 34 E = -1248.66 dE = 1.211605e-01 dH = 1.374716e-01 |
| 35 E = -1248.33 dE = 3.235166e-01 dH = 1.749701e-01 |
| 36 E = -1248.89 dE = 5.521320e-01 dH = 1.678867e-01 |
| 37 E = -1248.82 dE = 6.499798e-02 dH = 8.308392e-02 |
| 38 E = -1248.45 dE = 3.665205e-01 dH = 8.291147e-02 |
| 39 E = -1248.36 dE = 9.757033e-02 dH = 2.892037e-02 |
| 40 E = -1248.33 dE = 2.316366e-02 dH = 9.320179e-03 |
| 41 E = -1248.23 dE = 1.068255e-01 dH = 1.631200e-02 |
| 42 E = -1248.24 dE = 1.573642e-02 dH = 5.288879e-02 |
| 43 E = -1248.15 dE = 9.290926e-02 dH = 1.867815e-01 |
| 44 E = -1248.27 dE = 1.187675e-01 dH = 1.736181e-01 |
| 45 E = -1248.24 dE = 3.177988e-02 dH = 1.726686e-01 |
| 46 E = -1248.18 dE = 5.153241e-02 dH = 1.294110e-01 |
| 47 E = -1248.22 dE = 3.244608e-02 dH = 1.229320e-01 |
| 48 E = -1248.29 dE = 7.383300e-02 dH = 1.398366e-01 |
| 49 E = -1248.31 dE = 2.171091e-02 dH = 1.599282e-01 |
| 50 E = -1248.3 dE = 1.519373e-02 dH = 1.375734e-01 |
| 51 E = -1248.22 dE = 8.234712e-02 dH = 1.348202e-01 |
| 52 E = -1248.58 dE = 3.649897e-01 dH = 2.215037e-01 |
| 53 E = -1248.22 dE = 3.594950e-01 dH = 8.292831e-01 |
| 54 E = -1248.2 dE = 2.085510e-02 dH = 3.464766e-01 |
| 55 E = -1248.15 dE = 5.312470e-02 dH = 1.648532e-01 |
| 56 E = -1248.09 dE = 6.081219e-02 dH = 1.446280e-01 |
| 57 E = -1248.38 dE = 2.954833e-01 dH = 1.065944e-01 |
| 58 E = -1248.22 dE = 1.606034e-01 dH = 3.255567e-01 |
| 59 E = -1248.28 dE = 5.860497e-02 dH = 9.369000e-02 |
| 60 E = -1248.27 dE = 1.291658e-02 dH = 1.386736e-01 |
| 61 E = -1248.26 dE = 3.939103e-03 dH = 8.413962e-02 |
| 62 E = -1248.28 dE = 1.781312e-02 dH = 6.247571e-02 |
| 63 E = -1248.26 dE = 1.761659e-02 dH = 8.986680e-02 |
| 64 E = -1248.26 dE = 3.571593e-03 dH = 2.317541e-01 |
| 65 E = -1248.25 dE = 1.219146e-02 dH = 2.250882e-01 |
| 66 E = -1248.27 dE = 2.248085e-02 dH = 1.995572e-01 |
| 67 E = -1248.28 dE = 1.477984e-02 dH = 1.713155e-01 |
| 68 E = -1248.29 dE = 3.849397e-03 dH = 1.725724e-01 |
| 69 E = -1248.36 dE = 7.267757e-02 dH = 1.977118e-01 |
| 70 E = -1248.39 dE = 2.727319e-02 dH = 2.573875e-01 |
| 71 E = -1248.43 dE = 4.158194e-02 dH = 1.640678e-01 |
| 72 E = -1248.7 dE = 2.681047e-01 dH = 1.666716e-01 |
| 73 E = -1248.32 dE = 3.736997e-01 dH = 9.621360e-02 |
| 74 E = -1248.9 dE = 5.748281e-01 dH = 1.671356e-01 |
| 75 E = -1248.95 dE = 5.283278e-02 dH = 1.075695e-01 |
| 76 E = -1249.58 dE = 6.320382e-01 dH = 9.038592e-02 |
| 77 E = -1249.37 dE = 2.151298e-01 dH = 2.748379e-01 |
| 78 E = -1249.36 dE = 3.947792e-03 dH = 1.229512e-02 |
| 79 E = -1249.4 dE = 3.255573e-02 dH = 3.133533e-02 |
| 80 E = -1249.45 dE = 5.504497e-02 dH = 6.266675e-02 |
| 81 E = -1249.45 dE = 4.829902e-03 dH = 1.253767e-02 |
| 82 E = -1249.48 dE = 2.884770e-02 dH = 1.661798e-02 |
| 83 E = -1249.39 dE = 8.810238e-02 dH = 1.363815e-02 |
| 84 E = -1249.39 dE = 8.806872e-05 dH = 9.450606e-03 |
| 85 E = -1249.42 dE = 3.508018e-02 dH = 8.229976e-03 |
| 86 E = -1249.41 dE = 1.009751e-02 dH = 2.561655e-02 |
| 87 E = -1249.45 dE = 3.508158e-02 dH = 1.065961e-02 |
| 88 E = -1249.43 dE = 1.722503e-02 dH = 1.782128e-02 |
| 89 E = -1249.41 dE = 1.723503e-02 dH = 5.970437e-03 |
| 90 E = -1249.4 dE = 1.077678e-02 dH = 7.567715e-03 |
| 91 E = -1249.4 dE = 6.072105e-03 dH = 8.499632e-03 |
| 92 E = -1249.38 dE = 1.416951e-02 dH = 1.650589e-03 |
| 93 E = -1249.39 dE = 7.566025e-03 dH = 8.158411e-03 |
| 94 E = -1249.38 dE = 1.053725e-02 dH = 1.278916e-02 |
| 95 E = -1249.39 dE = 1.247416e-02 dH = 1.069797e-02 |
| 96 E = -1249.39 dE = 1.736192e-03 dH = 9.682433e-03 |
| 97 E = -1249.38 dE = 8.026485e-03 dH = 7.427185e-03 |
| 98 E = -1249.39 dE = 8.807522e-03 dH = 7.515198e-03 |
| 99 E = -1249.38 dE = 1.379312e-02 dH = 8.855507e-03 |
| Forces step = 1 E = -444275.63379 eV Max force = 6.23265 eV/Ang |

Thank you for your advice,
Yasheng

13

General Questions and Answers / bands_above_fermi_level

« on: May 17, 2016, 13:31 »

I want to run ATK faster because I have around 300 atoms in my calculations. As stated in this page (http://docs.quantumwise.com/tutorials/advanced_performance.html), one of the method to run the calculations faster is setting bands_above_fermi_level value. I have several questions about this parameter:

How do we estimate the empty bands above the Fermi level based on the number of atoms and the basis set?

What will happen if we use insufficient number of empty bands? Does it effect the optimized geometry and total energy etc?

One more thing: When I put the AlgorithmParameters to ChebyshevExpansionSolver (it was bulk configuration), calculation stopped with error, because the key word 'ChebyshevExpansionSolver' is not recognized.

Thanks for your advice,
Yasheng

14

General Questions and Answers / Convergence of electronic steps

« on: May 9, 2016, 11:38 »

Hi All,

when I grep 'E =' ATK.log file. I found that the electronic steps reach 99 steps.

| 0 E = -3120.38 dE = 1.000000e+00 dH = 9.156092e-01 |
| 1 E = -3122.86 dE = 2.481214e+00 dH = 2.043554e+00 |
| 2 E = -3005.36 dE = 1.175055e+02 dH = 1.411221e+00 |
| 3 E = -2928.19 dE = 7.716436e+01 dH = 1.846104e+00 |
| 4 E = -2744.68 dE = 1.835185e+02 dH = 9.779712e-01 |
| 5 E = -2476.14 dE = 2.685402e+02 dH = 1.556035e+00 |
| 6 E = -2086.01 dE = 3.901296e+02 dH = 2.028274e+00 |
| 7 E = -2106.68 dE = 2.067718e+01 dH = 2.275312e+00 |
| 8 E = -2128.48 dE = 2.179536e+01 dH = 5.751838e-01 |
| 9 E = -2130.02 dE = 1.544196e+00 dH = 5.585487e-01 |
| 10 E = -2161.4 dE = 3.137318e+01 dH = 6.746148e-01 |
| 11 E = -2112.19 dE = 4.920795e+01 dH = 2.617469e-01 |
| 12 E = -2154.86 dE = 4.267394e+01 dH = 9.382100e-01 |
| 13 E = -2114.31 dE = 4.055478e+01 dH = 4.302034e-01 |
| 14 E = -2142.26 dE = 2.795174e+01 dH = 2.441934e-01 |
| 15 E = -2144.26 dE = 1.996656e+00 dH = 1.438222e-01 |
| 16 E = -2137.19 dE = 7.068719e+00 dH = 2.078341e-01 |
| 17 E = -2137.13 dE = 6.002142e-02 dH = 7.759038e-02 |
| 18 E = -2134.28 dE = 2.847862e+00 dH = 1.431243e-01 |
| 19 E = -2133.86 dE = 4.205469e-01 dH = 1.442786e-01 |
| 20 E = -2133.16 dE = 6.996913e-01 dH = 6.235445e-02 |
| 21 E = -2130.28 dE = 2.876902e+00 dH = 4.525345e-02 |
| 22 E = -2128.43 dE = 1.852153e+00 dH = 2.999294e-02 |
| 23 E = -2129.47 dE = 1.039497e+00 dH = 1.466168e-01 |
| 24 E = -2127.7 dE = 1.769423e+00 dH = 9.359137e-02 |
| 25 E = -2127.95 dE = 2.529248e-01 dH = 4.198908e-02 |
| 26 E = -2128.03 dE = 7.928113e-02 dH = 3.385178e-02 |
| 27 E = -2128.08 dE = 4.786725e-02 dH = 3.058078e-02 |
| 28 E = -2127.7 dE = 3.811608e-01 dH = 2.934676e-02 |
| 29 E = -2127.65 dE = 4.422618e-02 dH = 1.748329e-02 |
| 30 E = -2127.77 dE = 1.160291e-01 dH = 2.429335e-02 |
| 31 E = -2127.89 dE = 1.157073e-01 dH = 3.678825e-02 |
| 32 E = -2127.86 dE = 2.339047e-02 dH = 6.501941e-03 |
| 33 E = -2127.83 dE = 2.752474e-02 dH = 7.555065e-03 |
| 34 E = -2127.94 dE = 1.064562e-01 dH = 1.006087e-02 |
| 35 E = -2127.96 dE = 1.470919e-02 dH = 1.228292e-02 |
| 36 E = -2128.08 dE = 1.265910e-01 dH = 1.047672e-02 |
| 37 E = -2128.21 dE = 1.256001e-01 dH = 1.656544e-02 |
| 38 E = -2128.3 dE = 9.222633e-02 dH = 1.735286e-02 |
| 39 E = -2128.15 dE = 1.484133e-01 dH = 1.145145e-02 |
| 40 E = -2128.11 dE = 4.595075e-02 dH = 1.036567e-02 |
| 41 E = -2128.43 dE = 3.269231e-01 dH = 1.069631e-02 |
| 42 E = -2128.42 dE = 1.458340e-02 dH = 8.598523e-03 |
| 43 E = -2128.68 dE = 2.646737e-01 dH = 6.459679e-03 |
| 44 E = -2127.93 dE = 7.580965e-01 dH = 1.129997e-02 |
| 45 E = -2128.31 dE = 3.810412e-01 dH = 8.977869e-03 |
| 46 E = -2128.34 dE = 3.655814e-02 dH = 7.588937e-03 |
| 47 E = -2128.24 dE = 9.821507e-02 dH = 6.531221e-03 |
| 48 E = -2128.38 dE = 1.385892e-01 dH = 5.199533e-03 |
| 49 E = -2128.46 dE = 7.272182e-02 dH = 6.722875e-03 |
| 50 E = -2128.37 dE = 8.466164e-02 dH = 7.014322e-03 |
| 51 E = -2128.43 dE = 5.958694e-02 dH = 6.872376e-03 |
| 52 E = -2128.5 dE = 7.168696e-02 dH = 6.823932e-03 |
| 53 E = -2128.46 dE = 4.319734e-02 dH = 1.324042e-02 |
| 54 E = -2128.45 dE = 7.807163e-03 dH = 1.510845e-02 |
| 55 E = -2128.71 dE = 2.620210e-01 dH = 7.716960e-03 |
| 56 E = -2128.71 dE = 3.520707e-03 dH = 1.307016e-02 |
| 57 E = -2128.61 dE = 9.764549e-02 dH = 6.829846e-03 |
| 58 E = -2128.72 dE = 1.056079e-01 dH = 1.382678e-02 |
| 59 E = -2128.88 dE = 1.621010e-01 dH = 7.419926e-03 |
| 60 E = -2128.88 dE = 4.776221e-03 dH = 1.174907e-02 |
| 61 E = -2128.89 dE = 4.100019e-03 dH = 9.424611e-03 |
| 62 E = -2128.87 dE = 2.231868e-02 dH = 1.187619e-02 |
| 63 E = -2128.89 dE = 2.303832e-02 dH = 7.733566e-03 |
| 64 E = -2130.09 dE = 1.204441e+00 dH = 6.262616e-03 |
| 65 E = -2129.21 dE = 8.814846e-01 dH = 1.811439e-02 |
| 66 E = -2129.29 dE = 7.959702e-02 dH = 1.331102e-02 |
| 67 E = -2129.31 dE = 2.024306e-02 dH = 7.145593e-03 |
| 68 E = -2129.65 dE = 3.385657e-01 dH = 5.462371e-03 |
| 69 E = -2129.76 dE = 1.086977e-01 dH = 5.916138e-03 |
| 70 E = -2129.7 dE = 6.238715e-02 dH = 8.563118e-03 |
| 71 E = -2129.94 dE = 2.407391e-01 dH = 1.764720e-02 |
| 72 E = -2129.95 dE = 9.032734e-03 dH = 5.205347e-03 |
| 73 E = -2131.16 dE = 1.212229e+00 dH = 7.402576e-03 |
| 74 E = -2130.47 dE = 6.922343e-01 dH = 6.328363e-03 |
| 75 E = -2130.51 dE = 4.514886e-02 dH = 1.568035e-02 |
| 76 E = -2130.7 dE = 1.874680e-01 dH = 1.803991e-02 |
| 77 E = -2130.67 dE = 3.448696e-02 dH = 6.911928e-03 |
| 78 E = -2130.62 dE = 4.690180e-02 dH = 1.752408e-02 |
| 79 E = -2130.77 dE = 1.556516e-01 dH = 3.812075e-03 |
| 80 E = -2130.82 dE = 5.045995e-02 dH = 4.424986e-03 |
| 81 E = -2130.94 dE = 1.155262e-01 dH = 2.389197e-03 |
| 82 E = -2130.88 dE = 6.105188e-02 dH = 2.222446e-03 |
| 83 E = -2130.85 dE = 2.694612e-02 dH = 2.610646e-03 |
| 84 E = -2130.93 dE = 7.440007e-02 dH = 2.192622e-03 |
| 85 E = -2130.99 dE = 5.909537e-02 dH = 8.405361e-03 |
| 86 E = -2130.98 dE = 6.852078e-03 dH = 5.757040e-03 |
| 87 E = -2130.98 dE = 3.309174e-03 dH = 6.572096e-03 |
| 88 E = -2131.01 dE = 2.599175e-02 dH = 9.596442e-03 |
| 89 E = -2130.98 dE = 2.919382e-02 dH = 1.267724e-02 |
| 90 E = -2130.98 dE = 1.957329e-04 dH = 3.197838e-03 |
| 91 E = -2130.99 dE = 1.351047e-02 dH = 2.446070e-03 |
| 92 E = -2131.01 dE = 1.396774e-02 dH = 7.265494e-03 |
| 93 E = -2131.03 dE = 2.108273e-02 dH = 2.595500e-03 |
| 94 E = -2131.04 dE = 1.060733e-02 dH = 5.025833e-03 |
| 95 E = -2131.07 dE = 3.387715e-02 dH = 1.077058e-03 |
| 96 E = -2131.08 dE = 8.141124e-03 dH = 3.065652e-03 |
| 97 E = -2131.13 dE = 4.677530e-02 dH = 1.240023e-03 |
| 98 E = -2131.17 dE = 4.429964e-02 dH = 1.311250e-03 |
| 99 E = -2131.17 dE = 3.661235e-03 dH = 3.585276e-03 |
| Forces step = 0 E = -765203.31173 eV Max force = 6.01682 eV/Ang |
| 0 E = -2118.99 dE = 1.307429e+01 dH = 5.677275e-01 |
| 1 E = -2117.65 dE = 1.342347e+00 dH = 8.545998e+00 |
| 2 E = -2130.64 dE = 1.298971e+01 dH = 1.368381e+00 |
| 3 E = -2130.34 dE = 2.990192e-01 dH = 5.399655e-01 |
| 4 E = -2130.26 dE = 8.276882e-02 dH = 2.834258e-01 |
| 5 E = -2130.76 dE = 5.029129e-01 dH = 2.884718e-01 |
| 6 E = -2130.99 dE = 2.261107e-01 dH = 2.414735e-01 |
| 7 E = -2131.04 dE = 5.457027e-02 dH = 1.995534e-01 |
| 8 E = -2131.35 dE = 3.043243e-01 dH = 1.756956e-01 |
| 9 E = -2131.43 dE = 8.419230e-02 dH = 9.013535e-02 |
| 10 E = -2131.82 dE = 3.874846e-01 dH = 6.139603e-02 |
| 11 E = -2131.75 dE = 6.761264e-02 dH = 1.283102e-01 |
| 12 E = -2131.46 dE = 2.894077e-01 dH = 8.679698e-02 |
| 13 E = -2131.56 dE = 9.478036e-02 dH = 5.197840e-02 |
| 14 E = -2131.51 dE = 4.699720e-02 dH = 3.066682e-02 |
| 15 E = -2131.53 dE = 1.983248e-02 dH = 1.464429e-02 |
| 16 E = -2131.56 dE = 3.158557e-02 dH = 1.316957e-02 |
| 17 E = -2131.54 dE = 2.124184e-02 dH = 3.637128e-03 |
| 18 E = -2131.55 dE = 1.033759e-02 dH = 8.870392e-03 |
| 19 E = -2131.54 dE = 6.541440e-03 dH = 1.244425e-03 |
| 20 E = -2131.54 dE = 7.432207e-03 dH = 1.963396e-03 |
| 21 E = -2131.54 dE = 7.376765e-03 dH = 4.893265e-03 |
| 22 E = -2131.54 dE = 7.781094e-03 dH = 9.721774e-04 |
| 23 E = -2131.54 dE = 4.308811e-05 dH = 7.574615e-04 |
| 24 E = -2131.54 dE = 1.345683e-03 dH = 8.990234e-04 |
| 25 E = -2131.53 dE = 3.716294e-03 dH = 4.996758e-04 |
| 26 E = -2131.52 dE = 1.313010e-02 dH = 9.519491e-04 |
| 27 E = -2131.52 dE = 3.816703e-04 dH = 9.281196e-04 |
| 28 E = -2131.51 dE = 4.067992e-03 dH = 4.110159e-04 |
| 29 E = -2131.52 dE = 1.665734e-03 dH = 5.675218e-04 |
| 30 E = -2131.51 dE = 2.477252e-03 dH = 8.082566e-05 |
| 31 E = -2131.51 dE = 8.079868e-04 dH = 4.331859e-04 |
| 32 E = -2131.51 dE = 9.851054e-04 dH = 4.430989e-04 |
| 33 E = -2131.51 dE = 9.158823e-04 dH = 3.458487e-04 |
| 34 E = -2131.51 dE = 6.604576e-04 dH = 1.359651e-04 |
| 35 E = -2131.51 dE = 5.106089e-04 dH = 9.351696e-05 |
| 36 E = -2131.51 dE = 3.261506e-04 dH = 1.114099e-04 |
| 37 E = -2131.51 dE = 4.740893e-05 dH = 1.884531e-04 |
| 38 E = -2131.51 dE = 3.952145e-04 dH = 1.509951e-04 |
| 39 E = -2131.51 dE = 7.164275e-04 dH = 1.479892e-04 |
| 40 E = -2131.51 dE = 2.393450e-04 dH = 1.192058e-04 |
| 41 E = -2131.51 dE = 4.333594e-04 dH = 1.013216e-04 |
| 42 E = -2131.51 dE = 7.294543e-05 dH = 9.508745e-05 |
| 0 E = -3165.16 dE = 1.000000e+00 dH = 8.590830e-01 |
| 1 E = -3145.11 dE = 2.005305e+01 dH = 1.860522e+00 |
| 2 E = -2975.81 dE = 1.692939e+02 dH = 6.782197e-01 |
| 3 E = -2867.75 dE = 1.080611e+02 dH = 1.728978e+00 |
| 4 E = -2679.19 dE = 1.885643e+02 dH = 1.117660e+00 |
| 5 E = -2466.46 dE = 2.127279e+02 dH = 1.739889e+00 |
| 6 E = -2162.54 dE = 3.039181e+02 dH = 2.411118e+00 |
| 7 E = -2138.27 dE = 2.427270e+01 dH = 1.484340e+00 |
| 8 E = -2137.64 dE = 6.331286e-01 dH = 8.422844e-01 |
| 9 E = -2147.56 dE = 9.920916e+00 dH = 5.037763e-01 |
| 10 E = -2162.55 dE = 1.499632e+01 dH = 3.173404e-01 |
| 11 E = -2152.88 dE = 9.670837e+00 dH = 2.978607e-01 |
| 12 E = -2154.23 dE = 1.347982e+00 dH = 2.124062e-01 |
| 13 E = -2158.18 dE = 3.948370e+00 dH = 1.690426e-01 |
| 14 E = -2148.94 dE = 9.240597e+00 dH = 1.603941e-01 |
| 15 E = -2151.51 dE = 2.572628e+00 dH = 6.609246e-02 |
| 16 E = -2150.12 dE = 1.386155e+00 dH = 1.245756e-01 |
| 17 E = -2150.2 dE = 7.328171e-02 dH = 9.572403e-02 |
| 18 E = -2146.92 dE = 3.282220e+00 dH = 6.575463e-02 |
| 19 E = -2146.12 dE = 8.005026e-01 dH = 8.811414e-02 |
| 20 E = -2146.24 dE = 1.220659e-01 dH = 4.365683e-02 |
| 21 E = -2140.69 dE = 5.544871e+00 dH = 6.767492e-02 |
| 22 E = -2138.88 dE = 1.816803e+00 dH = 1.169415e-01 |
| 23 E = -2139.08 dE = 2.060664e-01 dH = 2.628271e-02 |
| 24 E = -2138.41 dE = 6.679793e-01 dH = 4.470329e-02 |
| 25 E = -2138.74 dE = 3.262617e-01 dH = 1.779712e-01 |
| 26 E = -2139.06 dE = 3.204413e-01 dH = 2.023516e-02 |
| 27 E = -2139.05 dE = 7.304542e-03 dH = 2.633837e-02 |
| 28 E = -2139.14 dE = 9.087249e-02 dH = 1.680686e-02 |
| 29 E = -2139.07 dE = 7.494174e-02 dH = 1.631753e-02 |
| 30 E = -2139.06 dE = 8.668791e-03 dH = 1.761190e-02 |
| 31 E = -2138.99 dE = 7.135656e-02 dH = 7.443430e-03 |
| 32 E = -2139.05 dE = 6.286676e-02 dH = 6.427585e-03 |
| 33 E = -2139.08 dE = 3.095430e-02 dH = 6.345925e-03 |
| 34 E = -2139.09 dE = 4.960225e-03 dH = 6.571232e-03 |
| 35 E = -2139.23 dE = 1.395950e-01 dH = 9.435293e-03 |
| 36 E = -2139.21 dE = 1.741059e-02 dH = 9.803602e-03 |
| 37 E = -2139.49 dE = 2.803976e-01 dH = 9.645959e-03 |
| 38 E = -2139.63 dE = 1.415810e-01 dH = 6.218340e-03 |
| 39 E = -2139.75 dE = 1.164752e-01 dH = 1.262157e-02 |
| 40 E = -2139.62 dE = 1.243861e-01 dH = 8.630457e-03 |
| 41 E = -2140.41 dE = 7.869125e-01 dH = 1.056598e-02 |
| 42 E = -2139.43 dE = 9.837087e-01 dH = 8.795255e-03 |
| 43 E = -2139.63 dE = 2.046564e-01 dH = 1.011792e-02 |
| 44 E = -2140.04 dE = 4.073335e-01 dH = 8.513025e-03 |
| 45 E = -2140.26 dE = 2.225452e-01 dH = 5.526287e-03 |
| 46 E = -2140.98 dE = 7.218414e-01 dH = 6.323154e-03 |
| 47 E = -2140.79 dE = 1.936174e-01 dH = 4.605329e-03 |
| 48 E = -2140.85 dE = 5.756879e-02 dH = 1.269081e-02 |
| 49 E = -2140.45 dE = 3.940262e-01 dH = 1.184834e-02 |
| 50 E = -2140.46 dE = 7.328866e-03 dH = 1.482907e-02 |
| 51 E = -2140.78 dE = 3.203147e-01 dH = 5.347345e-03 |
| 52 E = -2141.76 dE = 9.761703e-01 dH = 6.954658e-03 |
| 53 E = -2141.72 dE = 3.772399e-02 dH = 4.766808e-03 |
| 54 E = -2141.61 dE = 1.111292e-01 dH = 7.298380e-03 |
| 55 E = -2141.18 dE = 4.284125e-01 dH = 7.566565e-03 |
| 56 E = -2141.24 dE = 6.086961e-02 dH = 8.397869e-03 |
| 57 E = -2141.25 dE = 7.097670e-03 dH = 1.001691e-02 |
| 58 E = -2141.21 dE = 4.080426e-02 dH = 3.372864e-03 |
| 59 E = -2141.42 dE = 2.142911e-01 dH = 4.315387e-03 |
| 60 E = -2141.5 dE = 7.996300e-02 dH = 1.061199e-02 |
| 61 E = -2141.4 dE = 1.011860e-01 dH = 7.818916e-03 |
| 62 E = -2141.37 dE = 3.025241e-02 dH = 5.869132e-03 |
| 63 E = -2141.58 dE = 2.115638e-01 dH = 4.165306e-03 |
| 64 E = -2141.54 dE = 4.151947e-02 dH = 6.003915e-03 |
| 65 E = -2141.52 dE = 1.650350e-02 dH = 1.018501e-02 |
| 66 E = -2141.58 dE = 5.779131e-02 dH = 5.811064e-03 |
| 67 E = -2141.64 dE = 5.362593e-02 dH = 5.269019e-03 |
| 68 E = -2141.65 dE = 1.956559e-02 dH = 5.613548e-03 |
| 69 E = -2141.63 dE = 2.175663e-02 dH = 4.967364e-03 |
| 70 E = -2141.68 dE = 5.176151e-02 dH = 2.156381e-03 |
| 71 E = -2141.74 dE = 5.792480e-02 dH = 6.326380e-03 |
| 72 E = -2141.76 dE = 1.836147e-02 dH = 3.623477e-03 |

And in the second Force step, after 42 electronic step, the electronic steps started again from 0.

Do you think the electronic steps reach 99 is normal?

and also, why the electronic steps start from the beginning after 42 steps?

Thank you for your ideas!

Yasheng

15

General Questions and Answers / Wrong bandgap calculated for Cu2O using DFT+U

« on: May 5, 2016, 17:36 »

Hi All,

I want to calculate the bandgap of Cu2O using DFT+U in ATK. I used the script generator. The calculation uses spin polarized PBE with U=7 eV and FHI basis sets. However, I calculated a direct bandgap of 0.62 eV, which is not consistent with the experimental indirect bandgap of 1.4 eV.

I attached my script (results are too big to be attached). I really appreciate if you look at my input files and give me suggestions on how to get a correct bandgap. (Except the suggetions of going to hybrid functionals).

Thank you,
Yasheng

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