Open QuantumMisaka opened 1 month ago
It seems related to #4802 and #4058 , waiting for mixing part refinement
In 3.7.3 version ,this convergence problem seems not solved, but even worse.
I'm doing and checking more tests
@QuantumMisaka
could you try PR #4859, and make some tests with different mixing_eps
, like 1e-10
, 1e-12
, 1e-14
, 1e-15
?
@WHUweiqingzhou I've tried them , all of them cannot lead SCF converge
(base) [2201110432@wm2-login01 test-mixeps]$ ls
abacus.err abacus.slurm eps14 INPUT KPT slurm.hosts time.json
abacus.out eps12 eps15 JobProcessing.state OUT.ABACUS STRU
(base) [2201110432@wm2-login01 test-mixeps]$ grep GE abacus.out | tail -n 1
!! CONVERGENCE HAS NOT BEEN ACHIEVED !!
(base) [2201110432@wm2-login01 test-mixeps]$ grep GE abacus.out | tail -n 2
GE300 1.83e+02 2.13e+02 -2.63782924e+05 1.91234615e-03 7.2299e-05 2.1935e-04 38.53
!! CONVERGENCE HAS NOT BEEN ACHIEVED !!
(base) [2201110432@wm2-login01 test-mixeps]$ grep GE eps12/abacus.out | tail -n 2
GE300 1.83e+02 2.13e+02 -2.63782926e+05 3.92081852e-04 5.9905e-05 3.6945e-04 19.12
!! CONVERGENCE HAS NOT BEEN ACHIEVED !!
(base) [2201110432@wm2-login01 test-mixeps]$ grep GE eps14/abacus.out | tail -n 2
GE300 1.83e+02 2.13e+02 -2.63782931e+05 8.10737831e-04 5.3708e-05 6.9621e-05 19.33
!! CONVERGENCE HAS NOT BEEN ACHIEVED !!
(base) [2201110432@wm2-login01 test-mixeps]$ grep GE eps15/abacus.out | tail -n 2
GE300 1.82e+02 2.13e+02 -2.63782936e+05 1.67324681e-04 5.2416e-05 5.3002e-04 19.18
!! CONVERGENCE HAS NOT BEEN ACHIEVED !!
Details
For SCF of same structure (CO and H2 adsorption in Fe5C2(510) surface, the latest v2.1(dev) NAO will not converge in 300 steps, while the official v2.0 NAO will converge:
INPUT:
the 1st SCF in relax process will not converge by using the v2.1(dev) NAO:
While in v2.0 official NAO, this SCF can converge
Attachment: Fe5C2-CO-3fold-SCAN.tar.gz
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