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Questions and Answers / Re: Charge Density Plots
« Last post by Wang Jin on Today at 04:29 »
I have calculated the electron density of graphene under a 0-V/nm and 5-V/nm electric field. How can I plot the electron density difference of these two condictions like this figure.
Could you clarify your question?
Questions and Answers / Re: dR in Plane wave calculator
« Last post by Jess Wellendorff on Yesterday at 10:36 »
dR is the largest value of the difference between the electron density between two SCF steps. The dR is therefore supposed to decrease during the ATK-PW SCF loop, but is not an actual SCF convergence parameter (SCF convergence is determined by the total energy difference between SCF steps).
Questions and Answers / dR in Plane wave calculator
« Last post by Rishikanta on Yesterday at 08:01 »
Hello Sir,
           Could you please tell me what is dR in log file of  plane wave calculator and what does it signify?

 0 E = -7.9122918660e+03   dE = -7.9122918660e+03   dR =  1.0008931677e-01  |
|   1 E = -7.9243780908e+03   dE = -1.2086224798e+01   dR =  3.1226745193e-01  |
|   2 E = -7.9167288926e+03   dE =  7.6491982706e+00   dR =  4.2047361767e-02  |
|   3 E = -7.9161336306e+03   dE =  5.9526196692e-01   dR =  1.8256674566e-02  |
|   4 E = -7.9160810406e+03   dE =  5.2590045130e-02   dR =  4.0077110455e-03  |
|   5 E = -7.9160766431e+03   dE =  4.3975129993e-03   dR =  2.0993319471e-03  |
|   6 E = -7.9160756709e+03   dE =  9.7217387884e-04   dR =  6.1107844535e-04  |
|   7 E = -7.9160756242e+03   dE =  4.6645614020e-05   dR =  4.8769945577e-04  |
|   8 E = -7.9160755741e+03   dE =  5.0144842135e-05   dR =  4.7447126024e-05  |
|   9 E = -7.9160755733e+03   dE =  7.8385255620e-07   dR =  1.5651633880e-05  |
|  10 E = -7.9160755732e+03   dE =  6.0288584791e-08   dR =  2.8880705820e-06  |
|  11 E = -7.9160755732e+03   dE =  1.2159944163e-09   dR =  3.8540388958e-07 
Questions and Answers / Re: how to twist different angle bylayer graphene
« Last post by asu on November 22, 2017, 22:15 »
respected sir

if we rotated graphene bylayer 13.17 degree such method used right or not .

I have written a small utility that allows you to import VASP geometries to use, or just visualize, in VNL 2010.02.

To use it, drop the attached script on the Custom builder icon in VNL 2010.02. Then, drop your POSCAR/CONTCAR file on the drop zone that says "Drop file here". That's it, really - you should see the structure in the 3D window!

You can then transfer the structure further to the Bulk Builder to modify it, or the Scripter to perform a calculation on it, all using the blue "Send To" arrow in the lower right-hand corner.

  • The importer will not attempt to read any comments in POSCAR to figure out the elements. Instead, it relies on a valid POTCAR or OUTCAR file residing in the same directory as the file you dropped.
  • It works fine even if your POTCAR/OUTCAR file is zipped (bz2, gzip, zip).
  • The script is written for VASP 5.x, I'm not sure if it will work with older versions.
  • It will not attempt to read any information about constraints, and if you use Selective Dynamics mode, it will only read the first structure.

If you have a POSCAR file that doesn't work, let us know. We plan to support proper import of VASP input files in VNL soon, so it will be good to test the code.

I really appreciate your work and indeed. excellent work
Questions and Answers / Calculate overlap between Bloch states
« Last post by asanchez on November 22, 2017, 13:45 »
Hi all,

I'd like to compute the overlap between Bloch states. For a given computed wavefunction \psi_k I have tried getting its overlap with itself as a first test as:

Code: [Select]
wfc = nlread('file.hdf5', BlochState)[-1] 

wfc_array = wfc.toArray()

wfc_s0 = wfc_array[:,:,:,0]

psi_2 = numpy.conj(wfc_s0) * wfc_s0

delta_x = wfc.gridCoordinate(1,1,1).inUnitsOf(Bohr)[0]

integrated_x = numpy.trapz(psi_2, axis=0, dx=delta_x)

integrated_y = numpy.trapz(integrated_x, axis=0, dx=delta_x)

overlap = numpy.trapz(integrated_y, axis=0, dx=delta_x)

(Note: cell is simple cubic so dx=dy=dz)

And that final 'overlap' would be the final result. Does this seem correct? The overlap doesn't integrate to 1 , or to a number of electrons as far as I can see. Although that's to be expected perhaps? Any feedback would be greatly appreciated.

Thanks for your help,
Questions and Answers / Re: si/phosphorene interface
« Last post by Petr Khomyakov on November 22, 2017, 11:09 »
You should use Cleave and Interface plugins in the Builder as described in the following tutorial
Questions and Answers / si/phosphorene interface
« Last post by ashish on November 22, 2017, 09:36 »

quantumwise team

How to build si (100)-monolayer Phosphorene interface. silicon (100) and upper phosphorene monolayer.


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