Comments (2)
This is a rsgrad
bug raised by the incorrect nions
:
Here
rsgrad/src/vasp_parsers/outcar.rs
Line 763 in 0eb3249
let len = self._data.len();
let dynamics = self._constraints.as_ref()
.unwrap_or(&vec![[true; 3]; len])
...
should be
let len = self._data[0].positions.len();
let dynamics = self._constraints.as_ref()
.unwrap_or(&vec![[true; 3]; len])
.iter()
...
Patch with the modification above, the rsgrad
should produces correct Fmax information.
[2024-08-02T03:53:15Z INFO rsgrad::commands::rlx] Parsing file "/Users/ionizing/Downloads/OUTCAR (1).txt" and "./POSCAR"
[2024-08-02T03:53:15Z WARN rsgrad::commands::rlx] Reading constraints from POSCAR file "./POSCAR" failed
#Step TOTEN_z/eV LgdE Fmax #SCF Time/m Mag/muB
1 -1268.23087 3.1 0.151 51 50.06 NoMag
2 -1268.23503 -2.4 0.215 6 6.10 NoMag
3 -1268.23462 -3.4 0.287 10 9.37 NoMag
4 -1268.23711 -2.6 0.123 9 8.16 NoMag
5 -1268.23992 -2.6 0.168 6 6.31 NoMag
6 -1268.24152 -2.8 0.109 11 10.26 NoMag
7 -1268.24196 -3.4 0.124 15 12.90 NoMag
8 -1268.24466 -2.6 0.118 11 9.64 NoMag
9 -1268.24572 -3.0 0.208 7 7.07 NoMag
10 -1268.24759 -2.7 0.109 10 9.49 NoMag
11 -1268.24785 -3.6 0.150 10 9.88 NoMag
12 -1268.25007 -2.7 0.088 13 11.87 NoMag
13 -1268.25065 -3.2 0.200 14 12.22 NoMag
14 -1268.25239 -2.8 0.080 14 12.14 NoMag
15 -1268.25229 -4.0 0.134 9 8.08 NoMag
16 -1268.25568 -2.5 0.096 6 6.26 NoMag
17 -1268.25506 -3.2 0.105 10 9.30 NoMag
18 -1268.25517 -3.9 0.210 10 9.14 NoMag
19 -1268.25636 -2.9 0.145 15 12.85 NoMag
[2024-08-02T03:53:15Z INFO rsgrad] Time used: 7.594309ms
from rsgrad.
Fixed via 7a0d159
from rsgrad.
Related Issues (10)
- Add more comments in the source code HOT 1
- Implementing Linear-Tetrahedron integration algorithm
- Add atom sort function in the order of positions to make NEB preparation easier HOT 2
- Add unitary transform for wavefunctions in `WAVECAR` HOT 1
- `workfunc` may fail on `LNONCOLLINEAR=T` systems. HOT 2
- `chg` get wrong length from POSCAR with extra-long axis. HOT 1
- `pot` may fail with complain about Error: missing field `PAW_PBE`` HOT 1
- `pot` may fail with complain about "Error: missing field `PAW_PBE`" HOT 3
- Can not correctly read abnormal terminated OUTCAR HOT 2
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from rsgrad.