S. David

Hi Michael, I'm not sure if this is the same thing you are running into. I was quite confused following the recipe Dr. Sharma posted regarding NLO units being atomic, e.g., susceptibility can be converted as follows: atomic units to esu: multiply by 5.8300348177d-8 esu to m/v (SI units): multiply by 4\pi/3000 However, I noticed that the exciting code also shows a GaAs example with the y-axis matching that for Elk results. The unit explanation on this page (http://exciting.wikidot.com/nitrogen-second-harmonic)...

I've used this conversion for a while, but noticed the units never actually matched the Optics PPT from Cecam slides, or GaAs literature very well (e.g., Bergfeld and Daum 2003). The exciting code outputs units in 10-7 esu with a conversion to nm/V of dividing by 23.86. http://exciting.wikidot.com/nitrogen-second-harmonic Is there any chance this is also the case for elk? It happens to provide a match with the above references.

Hello, I've been having a little trouble converging the second order susceptibility curve for MoS2 with respect to k-points--and relatedly, choosing an optimal swidth. I thought in the code v4, having 20 to 30 k-points along the a1 and a2 vectors was sufficient, but currently (in v 7.1.14) the curve continues evolving with higher k. Ek.in is below, any input appreciated. ! same as 20140619monolayer in Janus tasks 0 20 120 125 nempty 20 rgkmax 8.0 gmaxvr 22 !trimvg ! .true. vkloff 0.0 0.0 0.0 scissor...

Hi again, I'm having some trouble optimizing this input file for MoS2 ribbons. It was originally generated while using version 1.4.22 of the code, and the bandstructure was a little smoother and more closely similar to literature etc there. I thought adjusting rgkmax, gmaxvr, and nempty might account for differences (I'm using v 7.1.14 now) but they're not converging well and the electronic structure results stay similar. Any guidance on clear issues with the input, and ideally optimizing including...

Hi Kay, Thank you. Do you know why the same error (forrtl: severe (174): SIGSEGV, segmentation fault occurred) might occur a few loops into this input file? It was made for and seemed correct in a very early version of the code (1.4.2) and ran without major error, but different results, in v4.3.6. I was hoping to optimize it in the latest version. Thank you, Sabrina tasks 0 10 20 nempty 120 rgkmax 4.0 gmaxvr 18 trimvg .true. vkloff 0.0 0.0 0.0 scissor 0.031 swidth 0.016 beta0 0.01 optcomp 1 1 2 dos...

Hello, I recently posted about possible issues with my compile of Version 7.1.14, however, in checking the GaAs NLO example I ran into a few questions I had with older version as well. Comparing the output second-order susceptibility spectrum to that in the CECAM tutorial there is a first-peak just below 1 eV, that actually looks good against the dotted experimental results in the reference but not the calculation/theory. I don't know if it matters, but it changes a bit when calculated with multiple...

Hello, I've tried to install Version 7.1.14 on my university's cluster. In the tests folder, mpi-test runs without issue, but the original test.sh fails one test (error message below). I wouldn't think this an issue since it's an mpi install, but I was checking it because I got the same error when running some of my old elk.in files (though not all). I re-used the make.inc recommended by cluster support from my last compiled version (4.3.6), with the addition of the OBLAS/BLIS recommendation from...

In case it doesn't go through: Why is the bandgap only 0.175 eV? Usually GaAs is 1.4 eV at the gamma point? Sorry for commenting on a very old thread...