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comscope / ComDMFT

ComDMFT is an ab initio code for simulating correlated quantum materials with crystalline symmetry. It combines the LQSGW code's DFT or qsGW calculations with an impurity problem describing strong on-atom correlations. The impurity problem is set up using Wannier90 and cRPA, and is solved with DMFT and the ComCTQMC impurity solver.
GNU General Public License v3.0
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Compile scripts need to be fixed & pymatgen version #3

Open adenchfi opened 1 year ago

adenchfi commented 1 year ago

Hi,

I'm coming back to try ComDMFT & compiling from source from the master branch. -- The Makefiles are a bit out of whack however. I needed to change the Makefiles in ComCTQMC because labels like cxx_lmpi were hardcoded, rather than inheriting from the master makefile. -- I'm not sure if it's syntax changes or what, but at least the flapwmbpy_ini.py script isn't working. For example running the flapwmbpt_ini.py on Na.cif still yields the same error in the other issue I opened years ago. The sp.kpath yields None.

Will open more issues as I try using the code, these are just the ones I found as I've spent an hour getting it installed.

adenchfi commented 1 year ago

Ah, another issue: -- Running rspflapw.exe on the /dft/ example with the .ini file already generated (I had to rename comdmft.ini to ini), I get: mellow@pop-os:~/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/2021School_tutorials_input/dft$ ./rspflapw.exe 'method':'dft', --------------------------^^^^^^ ERROR: reading beyond the end of the line

The same thing happens for the /tutorials/dft/NiO/ example. The llscript in that directory refers to comdmft.py, but running that yields the same python error with the crystal structure:

Traceback (most recent call last): File "/home/mellow/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/2021School_tutorials_input/dft/../../bin/comdmft.py", line 3801, in <module> run_flapwmbpt(control) File "/home/mellow/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/2021School_tutorials_input/dft/../../bin/comdmft.py", line 3527, in run_flapwmbpt flapwmbpt_ini.main() File "/home/mellow/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/bin/flapwmbpt_ini.py", line 1741, in main xtalstr = fm.crystalstructure(str_in) File "/home/mellow/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/bin/flapwmbpt_input/crystalstructure.py", line 109, in __init__ for labellist in sp.kpath["path"]: TypeError: 'NoneType' object is not subscriptable

sandimas commented 1 year ago

pymatgen changed their nomenclature. I fixed this issue by replacing line 104 of bin/flapwmbpt_input/crystalstructure.py with

    sp = mg.symmetry.bandstructure.HighSymmKpath(self.str, path_type='setyawan_curtarolo')