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deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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!! CONVERGENCE HAS NOT BEEN ACHIEVED !! #4821

Open duousername1 opened 1 month ago

duousername1 commented 1 month ago

Describe the bug

When running ABACUS with the following input parameters, the program encountered an error during the SCF calculation. The error messages are:

"!! CONVERGENCE HAS NOT BEEN ACHIEVED !!" "2024-07-25 17:19:53,475 - INFO: job: b131ef03975b49cc0e0af19b716b0ebefcb0fbc3 13911562:job_group_id:12998244 terminated; fail_count is 1; resubmitting job" "2024-07-25 17:19:53,828 - INFO: job: b131ef03975b49cc0e0af19b716b0ebefcb0fbc3 re-submit after terminated; new job_id is 13947468:job_group_id:12998244" The input files are in the following compressed package. init_2.47CeAl2_NH4ClO4_c64_m512.zip

Expected behavior

ABACUS should complete the SCF calculation with errors.谢谢！！

To Reproduce

No response

Environment

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

dyzheng commented 1 month ago

@duousername1 there is no key word of "CONVERGENCE HAS NOT BEEN ACHIEVED" in your files, can you upload your result files?

duousername1 commented 1 month ago

@duousername1 there is no key word of "CONVERGENCE HAS NOT BEEN ACHIEVED" in your files, can you upload your result files?

[Uploading fp.log…]()

dyzheng commented 1 month ago

@duousername1 there is no key word of "CONVERGENCE HAS NOT BEEN ACHIEVED" in your files, can you upload your result files?

Uploading fp.log…

Hello, your link is this Issue, not your result file.

duousername1 commented 1 month ago

@duousername1 there is no key word of "CONVERGENCE HAS NOT BEEN ACHIEVED" in your files, can you upload your result files?

Uploading fp.log…

Hello, your link is this Issue, not your result file.

sorry。 fp.log.zip

caic99 commented 1 month ago

sorry。 fp.log.zip

@duousername1 There is a warning message at the very beginning: WARNING: Total thread number(256) is larger than hardware availability(64). The results may be INCORRECT. Please set the environment variable OMP_NUM_THREADS to a proper value. Please make sure your setup is correct.

caic99 commented 1 month ago

init_2.47CeAl2_NH4ClO4_c64_m512.zip

In your machine.json:

      "command": "OMP_NUM_THREADS=8 mpirun -n 64 abacus",
              "scass_type":"c64_m512_cpu",

@duousername1 Maybe what you expect is OMP_NUM_THREADS=8 mpirun -n 8 abacus. ref

kirk0830 commented 1 month ago

@QuantumMisaka do you have some suggestions on her input? 

INPUT_PARAMETERS
calculation     relax
ntype       6
nbands      400

ecutwfc                 100
scf_thr                 1e-7
scf_nmax                120

basis_type  lcao
dft_functional  PBE 
#gamma_only     1
kspacing       0.11

mixing_type     pulay
mixing_beta     0.400000
smearing_method gaussian
smearing_sigma  0.020000

relax_nmax  100
force_thr_ev    0.02
stress_thr  0.5
dyzheng commented 1 month ago

Larger radius-cutoff (6au -> 8au) of Ce maybe improve the convergence.

mixing_beta is large and smearing_sigma is large, you can try other settings.

duousername1 commented 1 month ago

Larger radius-cutoff (6au -> 8au) of Ce maybe improve the convergence.

mixing_beta is large and smearing_sigma is large, you can try other settings. Thank you for your response. I would like to confirm that

1、You mean that replacing the atomic orbital file Ce_gga_150Ry_6au_6s3p3d3f2g.orb with the corresponding atomic orbital file with an 8 cutoff radius will be beneficial for convergence. 2、Additionally, should the values of mixing_beta and smearing_sigma be slightly reduced?

mixing_type: pulay mixing_beta: 0.400000 smearing_method: gaussian smearing_sigma: 0.020000

I look forward to hearing from you.

caic99 commented 1 month ago

@duousername1 Maybe what you expect is OMP_NUM_THREADS=8 mpirun -n 8 abacus. ref

@duousername1 I'm pretty confident that your setup of multithreading would lead to unconvergence. Would you correct them first, and test if there are further problems?

duousername1 commented 1 month ago

@duousername1 Maybe what you expect is OMP_NUM_THREADS=8 mpirun -n 8 abacus. ref

@duousername1 I'm pretty confident that your setup of multithreading would lead to unconvergence. Would you correct them first, and test if there are further problems?

okay。thanks！I will test it immediately.

duousername1 commented 1 month ago

Quote reply

With the settings OMP_NUM_THREADS=8 mpirun -n 8 abacus, it still did not converge. The compressed file contains the output。 fp-2.log.zip

Could you please take another look for me? thanks @caic99

duousername1 commented 1 month ago

@duousername1 Maybe what you expect is OMP_NUM_THREADS=8 mpirun -n 8 abacus. ref

@duousername1 I'm pretty confident that your setup of multithreading would lead to unconvergence. Would you correct them first, and test if there are further problems?

"By the way, could you provide me with a Ce atomic orbital with a cutoff radius of 8 au?" thanks

caic99 commented 1 month ago

With the settings OMP_NUM_THREADS=8 mpirun -n 8 abacus, it still did not converge.

🤔 Seems this does not help... Sorry for that

duousername1 commented 1 month ago

With the settings OMP_NUM_THREADS=8 mpirun -n 8 abacus, it still did not converge.

🤔 Seems this does not help... Sorry for that

thank you very much！

duousername1 commented 1 month ago

fp-4.log.zip Despite several parameter adjustments, the system still has not converged. The parameters from the most recent adjustment that did not converge are as follows:

INPUT_PARAMETERS calculation relax ntype 6 nbands 400

ecutwfc 150 scf_thr 1e-7 scf_nmax 120

basis_type lcao dft_functional PBE

gamma_only 1

kspacing 0.11

mixing_type pulay mixing_beta 0.0500000 smearing_method gaussian smearing_sigma 0.010000

relax_nmax 100 force_thr_ev 0.02 stress_thr 0.5

Please take another look at this. I would greatly appreciate @dyzheng

duousername1 commented 1 month ago

I tried the atomic orbitals corresponding to 8au and 10au yesterday and also modified the input files. INPUT_PARAMETERS calculation relax ntype 6 nbands 400

ecutwfc 150 scf_thr 1e-7 scf_nmax 120

basis_type lcao dft_functional PBE

gamma_only 1

kspacing 0.11

mixing_type pulay mixing_beta 0.0500000 smearing_method gaussian smearing_sigma 0.010000

relax_nmax 100 force_thr_ev 0.02 stress_thr 0.5

Unfortunately, it still did not converge. I would like to ask again if there are any other solutions. @dyzheng @kirk0830 @caic99 Once again, I express my sincerest gratitude.

QuantumMisaka commented 1 month ago

@duousername1 @dyzheng I tried this example for changing mixing_type, smearing_method and nspin, the convergence still cannot be reached. Also, by using nspin 2, the magmom will oscillate Is nspin 1 correct for this calculation job ?

duousername1 commented 1 month ago

@duousername1 @dyzheng I tried this example for changing mixing_type, smearing_method and nspin, the convergence still cannot be reached. Also, by using nspin 2, the magmom will oscillate Is nspin 1 correct for this calculation job ?

Thank you for your response. Based on the current situation, it is indeed necessary to consider the issue of spin polarization. You have been a great help. I will proceed to try calculating this system with spin=2. Thank you.

duousername1 commented 1 month ago

@duousername1 @dyzheng I tried this example for changing mixing_type, smearing_method and nspin, the convergence still cannot be reached. Also, by using nspin 2, the magmom will oscillate Is nspin 1 correct for this calculation job ?

Can you send me your input file and output file for me to take a look at? Thank you @QuantumMisaka

QuantumMisaka commented 1 month ago

@duousername1 My INPUT:

INPUT_PARAMETERS
calculation     scf
ntype           6
nspin          2
nbands          400

ecutwfc                 200
scf_thr                 1e-7
scf_nmax                200

basis_type      lcao
dft_functional  pbe 
#gamma_only     1
kspacing       0.11

mixing_type     broyden
#mixing_beta    0.400000
smearing_method mp
smearing_sigma  0.010
mixing_ndim   20

relax_nmax      100
force_thr_ev    0.02
stress_thr      0.5

And my output:

result.tar.gz

Even the magnetic moments cannot reach to a stationary point, but the magnetic moments seems to be existed.