Dear All, Thank you for help. I have checked the values of all grids for my HOMO level and, unfortunatelly, IMAG and PHASE are not approximatelly zero. IMAG: [-0.515770, +0.470730] MOD: [0,0.771080] PHASE:[-0.732770,2.40900] REAL:[-0.5320400,0.573190] What does it mean?
In my input file I have: %block WaveFuncKPoints 0.000000 0.000000 0.0000 from 150 to 153 %endblock WaveFuncKPoints So this is definietly the Gamma point. My second question is about this +/- values for real. What is the physical meaning of those values (signs) if I consider i.e. HOMO level? Best regards, Karolina Milowska 2013/9/17, [email protected] <[email protected]>: > Dear Karolina, > > 1. In Gamma, the eigenvectors are (usually) real; > please have a careful look at the generated data; > I bet your IMAG and PHASE are roughly zero; > this is REAL what you need. > > 2. Taking MOD instead would mean to lose the information about the sign, > an important property of a wave function. > > 3. XCrySDen allows to plot +/- isolevels in the same plot > as surfaces of different color. Once you are in the > "Isosurface/Property-plane Controls" > (where you define the isovalue), press the button > "Render +/- isovalue" > You can define the properties of both isosurfaces by choosing > "Set COLOR prameters". > > Hopefully this will help > > Best regards > > Andrei Postnikov > > > >> Dear SIESTA Users, >> >> I would like to plot HOMO and LUMO level of my molecule. >> Therefore: >> 1) I read from EIG file numbers which correspond to those levels. >> 2) I run Denchar and got all functions (for Gamma point). I picked up >> those, which correspond to my HOMO and LUMO. >> >> But I do not know which one should I plot. I got 4 for each spin and >> wavefunction: IMAG or PHASE or REAL or MOD. >> Should I plot MOD (is this |phi|^2 ?) ? >> >> How to plot those levels (HOMO and LUMO) in Xcrysden in one picture >> (for both spins?) Is it possible? How to do that? >> >> Can anybody help me? >> >> Best regards, >> Karolina Milowska >> > >
