ABINIT Discussion Forums

Thanks!

It's strange that both Bohr and Angstrom are used in the same file...

The helpful gmatteo solved this issue in another thread!

viewtopic.php?f=12&t=1928

Hi! I've been using cut3d option 9 to create .xsf files to visualize in VESTA. What are the UNITS of the electronic density in an .xsf file? From the below page, the density output files (_DEN) seem to be in electrons/Bohr^3. Is this a typical unit for electron-density maps? Should I assume this uni...

Did you ever find an answer? I too would like to know the units of the electronic density in the .xsf file. From the below page, the density output files (_DEN) seem to be in electrons/Bohr^3. I'm just not sure if I should assume this unit is maintained in .xsf. m ... outputfile I didn't see any men...

I read that the value of ixc (m) should be equal to the value of pspxc in the pseudopotential. I'm using the LDA_FHI norm-conserving pseudopotential (m), so pspsxc is 1. Note: I assume iscf (m) is 7. However, when running a nonlinear optical calculation, I get the below consistency errors when setti...

I seek to calculate the Raman spectra for a variety of boron-carbide structures. I have used plane waves, TM norm-conserving pseudopotentials, LDA XC (and checked against GGA XC), ABINIT DFPT (m), the harmonic approximation?, and a post-processing technique for Raman intensities (25 C, 532 nm). My s...

I want to calculate free energies of a covalent, periodic system. I see that the anaddb has the "thmlflg," which provides phonon free energy, phonon internal energy, and phonon entropy: m I used the tnol_2, tnlo_3, and tnlo_5 templates to calculate Raman susceptibilities and notice that tn...