search

ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
139 stars 54 forks source link

Atomic numbers limit? #2

Closed suan12 closed 7 years ago

suan12 commented 7 years ago

When I was running the program (python displace.py --VASP=POSCAR.orig --mag=0.02 si222.pattern_HARMONIC), an error occurred as belows:

Number of unique displacement patterns = 13 Traceback (most recent call last): File "displace.py", line 1123, in nat, aa_inv) File "displace.py", line 992, in gen_displacement disp[atom][i] += displace[i + 1] * disp_mag IndexError: index 80 is out of bounds for axis 0 with size 28

Q: Is there atomic numbers limit in alamode? Looking forward to your answer....

ttadano commented 7 years ago

This error can occur when the crystal structures (including the supercell size) for alm and POSCAR.orig are inconsistent. Please check if the POSCAR.orig file correctly contains the relaxed structure of the employed supercell.

suan12 commented 7 years ago

Think you.