[DFTB-Plus-User] Wavelpot (Orbitals)

[nkarimov]

Dear Aleksei,

Thank you a lot for your advice.

1) VMD program: You was right assuming that I used Orbitals instead of 
Isovalue.
Now, with Isovalue option, it works fine.

2) I did check program VESTA, it works really good for my purposes as 
well.

Thank you again,

Natalia






On 2019-04-16 12:55, Aleksei Emelianov wrote:
> Dear Natalia,
> 
> You may look at the recipes
> https://dftbplus-recipes.readthedocs.io/en/stable/waveplot.html#visualising-the-results-with-vmd.
> For me it worked. Maybe you didn't change the _Isovalue,_ thus the
> orbitals were not appeared. The input file seems to be correct.
> 
> To plot positive and negative charge distribution with two different
> colours you need the real part of the wavefunction -
> wp-1-1-10-real.cube.
> 
> I also suggest to try the program VESTA. There it's much easier to
> visualize the orbitals.
> 
> Best wishes,
> Aleksei
> 
> вт, 16 апр. 2019 г. в 20:40, nkarimov <nkarimov at uci.edu>:
> 
>> Hello,
>> 
>> I want to visualize Molecular Orbitals.
>> 
>> I have run waveplot_in.hsd file [1].
>> 
>> As a result, I got four cube files:
>> wp-1-1-10-abs2.cube
>> wp-1-1-10-real.cube
>> wp-abs2.cube
>> wp-abs2diff.cube
>> 
>> Next, I used VMD program to plot these orbitals.
>> Unfortunately, Orbital section is inactive and I can not see any
>> orbitals.
>> 
>> Could you help me with this issue and tell me what I did
>> incorrectly?
>> Also, what cube file do I need to see orbitals
>> (wp-1-1-10-real.cube)?
>> 
>> Thank you,
>> Natalia Karimova
>> 
>> Chemistry Department
>> University of California, Irvine
>> 
>> [1] waveplot_in.hsd
>> 
>> Options = {
>> TotalChargeDensity = Yes
>> TotalChargeDifference = Yes
>> ChargeDensity = Yes
>> RealComponent = Yes
>> PlottedSpins = 1:-1
>> PlottedLevels = 10
>> PlottedRegion =  OptimalCuboid {}
>> 
>> NrOfPoints = { 50 50 50 }
>> NrOfCachedGrids = -1
>> Verbose = Yes
>> }
>> 
>> DetailedXML = "detailed.xml"
>> 
>> EigenvecBin = "eigenvec.bin"
>> 
>> Basis = {
>> Resolution = 0.01
>> <<+ "wfc.3ob-3-1.hsd"
>> }
>> 
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