ABINIT Discussion Forums

Greetings, I have a few questions regarding the following statement from the lesson_paw2 tutorial. "The φ should meet the ~φ near or after the last maximum (or minimum)." 1. At what value are the wave functions considered "met" (i.e. If abs( φ(r) - ~φ(r) ) < t, what would be appr...

Greetings, I have a few questions regarding the following statement from the lesson_paw2 tutorial. "The φ should meet the ~φ near or after the last maximum (or minimum)." 1. At what value are the wave functions considered "met" (i.e. If abs( φ(r) - ~φ(r) ) < t, what would be appr...

UPDATE: I have investigated this further with an element that is known to have FCC crystal structure. I chose copper. The behavior was the same!?!? Then I realized that copper is a metal, NOT a semiconductor like dc-Ge. Duh! So I treat fcc-Ge as a metal by adding the line: occopt 4 and commenting ou...

Dear Samuel, I initially tried to add the output files but they were too large to upload (~450 kB). Since the rprims weren't modified by abinit during the code during relaxation, a direct comparison of acell1 to acell2 is acceptable. I should have mentioned that in my original post. Nonetheless, her...

Hello, I have successfully calculated optimal lattice parameters for (hypothetical) FCC germanium. However, my results when using the conventional unit cell are markedly different from those of a primitive unit cell (difference = 0.73 Bohr). acell1 = 3 * 8.1664499280 Bohr (conventional) acell2 = 3 *...

Greetings, I come from the VASP community. Having recently graduated from my previous institution, I no longer have access to VASP. I remember hearing good things about abinit and decided to give it a shot. So far I have been very pleased with the package as a whole. My conputational background is i...