ERROR: Unexpected no. orbs. in L elec.

Asked by Pengfei Ou on 2017-04-08

Hi,

I am trying to calculate the transmission spectra and I-V curve for monolayer MoS2, the calculation went well with the electrodes. But when I calculate the scattering region, it went wrong with the error information ERROR: Unexpected no. orbs. in L elec. Sometimes this error happened while for some other configurations not. I would like to know the specific reason for this error and how to solve this one.

Besides, I have another question about the atoms in the scattering region, should the atoms in electrodes be included in the fdf file of scattering region?

Below is the atoms coordinates in electrodes and scattering region, please have a check.

Thanks a lot.

------------Electrodes-------------
     12.5000000 2.4318198 9.1562482 2
     12.5000000 5.6738238 9.1537892 2
     12.5000000 8.9155659 9.1572731 2
     12.5000000 2.4318309 3.6696619 2
     12.5000000 5.6738309 3.6671828 2
     12.5000000 8.9155732 3.6707444 2
     10.9472150 2.4306844 7.3097653 1
     10.9468024 5.6707091 7.3077118 1
     10.9470607 8.9138912 7.3117295 1
     10.9473555 2.4306864 1.8231859 1
     10.9469356 5.6707092 1.8211078 1
     10.9471985 8.9138843 1.8252077 1
     14.0527850 2.4306844 7.3097653 1
     14.0531976 5.6707091 7.3077118 1
     14.0529393 8.9138912 7.3117295 1
     14.0526445 2.4306864 1.8231859 1
     14.0530644 5.6707092 1.8211078 1
     14.0528015 8.9138843 1.8252077 1
     12.5000000 0.8094472 6.4139565 2
     12.5000000 4.0511808 6.4104156 2
     12.5000000 7.2931606 6.4128923 2
     12.5000000 0.8094375 0.9270238 2
     12.5000000 4.0511733 0.9234678 2
     12.5000000 7.2931675 0.9259606 2
     10.9472279 0.8110899 10.0553732 1
     10.9469694 4.0542862 10.0513357 1
     10.9473817 7.2943237 10.0534018 1
     10.9470925 0.8111240 4.5686301 1
     10.9468534 4.0543018 4.5645811 1
     10.9472561 7.2943041 4.5666487 1
     14.0527721 0.8110899 10.0553732 1
     14.0530306 4.0542862 10.0513357 1
     14.0526183 7.2943237 10.0534018 1
     14.0529075 0.8111240 4.5686301 1
     14.0531466 4.0543018 4.5645811 1
     14.0527439 7.2943041 4.5666487 1

-----------scattering--------------
     12.5000000 2.4318198 9.1562482 2
     12.5000000 2.4318198 20.1302482 2
     12.5000000 2.4318198 31.1042482 2
     12.5000000 5.6738238 9.1537892 2
     12.5000000 5.6738238 20.1277892 2
     12.5000000 5.6738238 31.1017892 2
     12.5000000 8.9155659 9.1572731 2
     12.5000000 8.9155659 20.1312731 2
     12.5000000 8.9155659 31.1052731 2
     12.5000000 2.4318309 3.6696619 2
     12.5000000 2.4318309 14.6436619 2
     12.5000000 2.4318309 25.6176619 2
     12.5000000 5.6738309 3.6671828 2
     12.5000000 5.6738309 14.6411828 2
     12.5000000 5.6738309 25.6151828 2
     12.5000000 8.9155732 3.6707444 2
     12.5000000 8.9155732 14.6447444 2
     12.5000000 8.9155732 25.6187444 2
     10.9472150 2.4306844 7.3097653 1
     10.9472150 2.4306844 18.2837653 1
     10.9472150 2.4306844 29.2577653 1
     10.9468024 5.6707091 7.3077118 1
     10.9468024 5.6707091 18.2817118 1
     10.9468024 5.6707091 29.2557118 1
     10.9470607 8.9138912 7.3117295 1
     10.9470607 8.9138912 18.2857295 1
     10.9470607 8.9138912 29.2597295 1
     10.9473555 2.4306864 1.8231859 1
     10.9473555 2.4306864 12.7971859 1
     10.9473555 2.4306864 23.7711859 1
     10.9469356 5.6707092 1.8211078 1
     10.9469356 5.6707092 12.7951078 1
     10.9469356 5.6707092 23.7691078 1
     10.9471985 8.9138843 1.8252077 1
     10.9471985 8.9138843 12.7992077 1
     10.9471985 8.9138843 23.7732077 1
     14.0527850 2.4306844 7.3097653 1
     14.0527850 2.4306844 18.2837653 1
     14.0527850 2.4306844 29.2577653 1
     14.0531976 5.6707091 7.3077118 1
     14.0531976 5.6707091 18.2817118 1
     14.0531976 5.6707091 29.2557118 1
     14.0529393 8.9138912 7.3117295 1
     14.0529393 8.9138912 18.2857295 1
     14.0529393 8.9138912 29.2597295 1
     14.0526445 2.4306864 1.8231859 1
     14.0526445 2.4306864 12.7971859 1
     14.0526445 2.4306864 23.7711859 1
     14.0530644 5.6707092 1.8211078 1
     14.0530644 5.6707092 12.7951078 1
     14.0530644 5.6707092 23.7691078 1
     14.0528015 8.9138843 1.8252077 1
     14.0528015 8.9138843 12.7992077 1
     14.0528015 8.9138843 23.7732077 1
     12.5000000 0.8094472 6.4139565 2
     12.5000000 0.8094472 17.3879565 2
     12.5000000 0.8094472 28.3619565 2
     12.5000000 4.0511808 6.4104156 2
     12.5000000 4.0511808 17.3844156 2
     12.5000000 4.0511808 28.3584156 2
     12.5000000 7.2931606 6.4128923 2
     12.5000000 7.2931606 17.3868923 2
     12.5000000 7.2931606 28.3608923 2
     12.5000000 0.8094375 0.9270238 2
     12.5000000 0.8094375 11.9010238 2
     12.5000000 0.8094375 22.8750238 2
     12.5000000 4.0511733 0.9234678 2
     12.5000000 4.0511733 11.8974678 2
     12.5000000 4.0511733 22.8714678 2
     12.5000000 7.2931675 0.9259606 2
     12.5000000 7.2931675 11.8999606 2
     12.5000000 7.2931675 22.8739606 2
     10.9472279 0.8110899 10.0553732 1
     10.9472279 0.8110899 21.0293732 1
     10.9472279 0.8110899 32.0033732 1
     10.9469694 4.0542862 10.0513357 1
     10.9469694 4.0542862 21.0253357 1
     10.9469694 4.0542862 31.9993357 1
     10.9473817 7.2943237 10.0534018 1
     10.9473817 7.2943237 21.0274018 1
     10.9473817 7.2943237 32.0014018 1
     10.9470925 0.8111240 4.5686301 1
     10.9470925 0.8111240 15.5426301 1
     10.9470925 0.8111240 26.5166301 1
     10.9468534 4.0543018 4.5645811 1
     10.9468534 4.0543018 15.5385811 1
     10.9468534 4.0543018 26.5125811 1
     10.9472561 7.2943041 4.5666487 1
     10.9472561 7.2943041 15.5406487 1
     10.9472561 7.2943041 26.5146487 1
     14.0527721 0.8110899 10.0553732 1
     14.0527721 0.8110899 21.0293732 1
     14.0527721 0.8110899 32.0033732 1
     14.0530306 4.0542862 10.0513357 1
     14.0530306 4.0542862 21.0253357 1
     14.0530306 4.0542862 31.9993357 1
     14.0526183 7.2943237 10.0534018 1
     14.0526183 7.2943237 21.0274018 1
     14.0526183 7.2943237 32.0014018 1
     14.0529075 0.8111240 4.5686301 1
     14.0529075 0.8111240 15.5426301 1
     14.0529075 0.8111240 26.5166301 1
     14.0531466 4.0543018 4.5645811 1
     14.0531466 4.0543018 15.5385811 1
     14.0531466 4.0543018 26.5125811 1
     14.0527439 7.2943041 4.5666487 1
     14.0527439 7.2943041 15.5406487 1
     14.0527439 7.2943041 26.5146487 1

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
Pengfei Ou
Solved:
2017-04-09
Last query:
2017-04-09
Last reply:
2017-04-09
Tony (tony2017) said : #1

You have a wrong order of atoms in the scattering region.

If you have Ne atoms in electrodes, the first Ne atoms in the scattering region must be in the same order as the atoms in the left electrode, and the last Ne atoms in the scattering region must be the same order as the atoms in the right electrode.

Pengfei Ou (barneycavs) said : #2

Hi Tony,

Thanks for the response. Two more follow-up questions need to be answered:

1. Can I exclude the atoms of electrodes in the scattering region, and if I do so, will it decrease the computational workload?

2. As you mentioned, the order should be the same, should the coordinates be exactly the same as in the electrodes.fdf file, because normally the coordinations along the transport direction will not be the same (especially for the right electrodes). Do you mean we have to keep the x, y, and z coordinates the same for the left electrode?

Thanks.

Nick Papior (nickpapior) said : #3

1. No, the electrodes *must* be present in the calculation.

2. The relative coordinates must be the same. I.e. the first atom of the electrode and the scattering region are the respective relative coordinate. The relative positions of all the other electrode atoms must be the same in both the electrode and the transiesta calculation.

Pengfei Ou (barneycavs) said : #4

Thanks a lot, Nick.