ABINIT Discussion Forums

Dear All, I have a question: what are the units of the output associated with the prtkden flag? The documentation says "bohr^-5", but does not strike me as being correct. Ke/Vol = [ mass ] [ length ]^2 [ time ]^(-2) [length]^(-3) if "keden" is actually the laplacian density, then...

Thank you for your reply! The documentation causes me to think that band-level parallelization is possible for a response functional calculation Pararallelism over the bands The parallelism over bands in the ground-state case is controlled by the wfoptalg and nbdblock input variables. By contrast, f...

I compiled it with debug and reran it and it produced the following message: Backtrace for this error: + /lib64/libc.so.6 [0x3cadc30280] + function wfsinp (0x60CE0F) at line 566 of file wfsinp.F90 + function inwffil (0x5DA3FE) at line 652 of file inwffil.F90 + function respfn (0x47A835) at line 425 ...

All, Do RF calculations parallelize? I cannot make it work. When I set paral_rf and ngroup_rf the code segmentation faults straight away. When I try to use any other kind of parallelization I get an error message like the following: -P-0000 leave_test : error - 4 processors are not answering. Exitin...

Dear All, I have an input file that hangs when I set nysm to 1. Does anybody know what I am doing wrong? Might this be a bug? Thanks in advance. the input file: occopt 1 ngkpt 3 3 3 acell 7.2112707142 7.2112707142 7.2112707142 ntypat 1 typat 1 1 natom 2 ecut 10 tolvrs 1e-15 nsym 1 xred -0.125 0.125 ...