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No, there are only 68 atoms in the central region that you can constrain.but sir the indices i mentioned here belong to the central region so why it's not correct ?
But wait, is this for ATK 11.2? The system can't be valid in 11.2, if you have fewer atoms in the central region than in the two electrodes combined (see here).
So something is wrong here.
The amount of memory needed for a calculation depends on very many factors. However the general rule is that if you have problems with memory not being enough, take care to only assign one MPI process per physical node on the cluster, and also make sure you have that node to yourself, otherwise other programs might run on it and limit the available RAM.Sir i've six core processor 3.0Ghz, 12Gb of memory isn't it sufficient
You shouldn't count the electrode atoms. Since you are only relaxing the central region, the constraints refer to these atoms only. Yes, the indices correspond to the atoms, in the order they appear in the geometry definition.so should i put it like--- range(36,53)+range(86,139) ?
This error is frequently reported, but the only way it can arise is that the machine runs out of memory. If you are running the calculation in parallel, and placing several MPI processes on the same machine, you will quickly ramp up the memory usage since each process uses the same amount of memory.Sir in that case which Computer configuration would be sufficient ? Tell me what should be the memory n processors?
The following parameters should be checked for each configuration because they could strongly affect the required memory size:
i). How many atoms are included in your two different configurations (i.e.,normal size and supercell one)?
ii). What kind of basis set is used? DZP, SZP, or others?
iii). What size is used for the k-point grid? i.e., how many k points are used?
iv). What is the value of the mesh cutoff?
In additional, the nearest neighbor (NN) distances between atoms should also be checked. If one of the NN distances is too short, i.e., two atoms are very close or even overlapped, the job would fail.
Hi everybody two probe configuration of AU CNT AU IV characteristics are same as the cntfet IV characteristics.i mean two probe configuration is acts like cntfet or not ,if yes explain how.hey jagan hi,,,
There should be no limit however you must have enough memory to handle the system on your machine in order to perform a calculation on it.
Depending on the number of atoms in your electrode before you perform the repetition, it might require somewhat of your graphics card to draw all the atoms. On my machine I can easily have 3000 atoms in the bulk builder.
When I enable the gate in two probe setup and provide the value to gate no units are mentioned, how do I know the magnitude of gate potential? Also if I want to change the potential by one electron volt what is the method?The units of Gate potential are Volts and now its not difficult to change the value by 1 volt (its 1 volt not 1 electron volt as you are taking potential)
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