flokno
commented
6 months ago Please reduce the number of samples included in the fit, e.g., via the --stride option
Closed lshannnnn closed 6 months ago
flokno
commented
6 months ago Please reduce the number of samples included in the fit, e.g., via the --stride option
Hello, dear developer, I've been using your software for silicon testing and encountered an issue where my work frequently ends in an unexpected manner. This usually happens when executing the command "extract_forceconstants -rc2 5". Could you please advise on what might be causing this issue?
extract_forceconstants -rc2 5
... reading unitcell ... min cutoff: 2.37032 ... max cutoff: 8.20277
DETERMINING SYMMETRY OF INTERACTION TENSORS ... constructed distance tables (0.02471s) ... built singlets ... built pairs ... built prototype tuplets (0.00037s) ... expanded symmetry operations (0.16686s) ... reducing pairs 100.0% |========================================| 0.00020s ... mapping pairs 100.0% |========================================| 0.02164s N singlet shells: 1 shell: 1 8 N pair shells: 4 shell: 1 8 0.0000000000000000 shell: 2 32 2.3679512299170984 shell: 3 96 3.8668481660618292 shell: 4 96 4.5342813947351832 ... determined singlet nullspace ... determined pair nullspace ... determined dielectric tensor nullspace ... determined Born charge nullspace Interactions: firstorder forceconstant: 0 0 secondorder forceconstant: 4 10 thirdorder forceconstant: 0 0 fourthorder forceconstant: 0 0 dielectric constant: 0 0 dielectric singlet: 1 1 dielectric pair: 0 0 born effective charge singlet: 0 0 born effective charge pair: 0 0 born effective charge triplet: 0 0
GENERATING CONSTRAINTS ... 0 secondorder constraints (0.00142s) ... created 0 constraints (0.00146s) ... got constraints in 0.00147s
READING SIMULATION FROM FILE ... made space and decided on heuristics ... reading simulation 100.0% |========================================| 11.58603s ... got displacements ... short summary of simulation: number of atoms: 216 number of configurations: 19500 average temperature (K): 299.71302 thermostat set to (K): 300.00000 average pressure (GPa): 0.13303 average stresstensor xx xy xz (GPa): 0.1377 -0.0035 0.0027 average stresstensor yx yy yz (GPa): -0.0035 0.1217 0.0122 average stresstensor zx zy zz (GPa): 0.0027 0.0122 0.1397 ... finished reading simulation (11.97897s)
REPORT GRADE OF OVERDETERMINATION total number of equations: 12636000 number of FC up 2. order: 10 --> overdetermination ratio: 1263600.0
SOLVING FOR INTERACTION TENSORS ... distributed data ... no polar interactions to worry about Killed