Closed iduygnay closed 1 year ago
I have submitted PR #2670 to fix this issue.
As a temporary solution, you can add a part to the file OUT.ABACUS/STRU/STRU_MD_780
, just like STRU
:
NUMERICAL_DESCRIPTOR
jle.orb
I tried to add the numerical descriptor lines in the STRU file but still did not work.
new.tar.zip Maybe you can try this
I tried to add the numerical descriptor lines in the STRU file but still did not work.
In the case you provided. you should modify OUT.ABACUS/STRU/STRU_MD_1695
as follows:
ATOMIC_SPECIES
C 12.011 C_ONCV_PBE-1.0.upf upf201
N 14.007 N_ONCV_PBE-1.0.upf upf201
H 1.008 H_ONCV_PBE-1.0.upf upf201
Pb 207.2 Pb_ONCV_PBE-1.0.upf upf201
I 126.904 I_ONCV_PBE-1.0.upf upf201
NUMERICAL_ORBITAL
C_gga_9au_100Ry_2s2p1d.orb
N_gga_9au_100Ry_2s2p1d.orb
H_gga_9au_100Ry_2s1p.orb
Pb_gga_9au_100Ry_2s2p2d1f.orb
I_gga_9au_100Ry_2s2p2d1f.orb
NUMERICAL_DESCRIPTOR
jle.orb
LATTICE_CONSTANT
1.889716
LATTICE_VECTORS
12.724 0 0 #latvec1
0 12.724 0 #latvec2
0 0 12.724 #latvec3
Between the part NUMERICAL_ORBITAL
and LATTICE_CONSTANT
, please add a part of NUMERICAL_DESCRIPTOR
, just like the format of STRU
in your working directory.
This is the input STRU file
This is the output
I think I've done what you mentioned, but it still did not work. These files I've sent you before in the new.tar. If I did anything wrong just let me know, please. Thank you so much!
![]()
This is the input STRU file
![]()
This is the output
I think I've done what you mentioned, but it still did not work. These files I've sent you before in the new.tar. If I did anything wrong just let me know, please. Thank you so much!
You should modify OUT.ABACUS/STRU/STRU_MD_1695
in the new case, which is output latest in the directory OUT.ABACUS/STRU/
.
And you must NOT move the modified file!
Now it works, sorry for the misunderstanding. Thank you so much!
Describe the bug
The issue is when I turn on the md_restart 1 (since it was out of memory before, I had to continue the calculation), it is reported that I cannot find the orbit files for descriptors.
I am attaching the file of the AIMD example with DPKS. I've tried if I turn off the DPKS, it works. If I turn off the md_restart, it also works. continue.zip
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response