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Atomic magnetic information loss in STRU file during the dpgen + abacus workflow #3942

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kaiqi-wang opened this issue Apr 10, 2024 · 1 comment
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@kaiqi-wang
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Describe the bug

When I perform a workflow of dpgen + abacus, I prepare a perturbed structure in init/STRU.01x01x01/00.place_ele/sys-0036-0096/STRU file and add atomic magnetic information in STRU file. I use this structure as a initial structure to use dpgen run param.json machine.json. However, when I reach the 02.fp step, it seems that after a dpdata conversion, the atomic magnetic information in the STRU file has been lost.

Expected behavior

I am not sure this problem can be attributed to ABACUS or Dpgen. But I wish that atomic magnetic information don't loss.

To Reproduce

my initial STRU file:
ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Nb // Element type
0.0 // magnetism
36 // number of atoms
0.803569973 0.267859995 0.082450002 mag 0.5
0.303570002 0.767859995 0.082450002 mag 0.5
0.196429998 0.398809999 0.250880003 mag -0.5
0.696430027 0.898810029 0.250880003 mag -0.5
............

STRU in 02.fp file:
ATOMIC_POSITIONS
Cartesian # Cartesian(Unit is LATTICE_CONSTANT)
Nb
0.0
36
6.152880000000 3.620300000000 3.388680000000 1 1 1
2.277500000000 10.205400000000 3.441630000000 1 1 1
1.473130000000 5.270050000000 10.539500000000 1 1 1
5.311980000000 11.826200000000 10.575700000000 1 1 1
1.461040000000 3.549240000000 3.348810000000 1 1 1
..........

It is obvious that atomic magnetic information have been lost.
This phenomenon can be observed from the file in abacus-user-guide/examples/abacus-dpgen/

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@kaiqi-wang kaiqi-wang added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Apr 10, 2024
@kaiqi-wang kaiqi-wang changed the title Atomic magnetic information loss in STRU file during the depgen + abacus workflow Atomic magnetic information loss in STRU file during the dpgen + abacus workflow Apr 10, 2024
@WHUweiqingzhou WHUweiqingzhou self-assigned this Apr 10, 2024
@kaiqi-wang
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I find the same issue about this ploblem in the website of dpgen: deepmodeling/dpgen#1487

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