Bug: ABACUS cannot get SCF convergence with combined use of ultrasoft and norm-conserving pseudopotential #5596
Description
Describe the bug
ABACUS v3.8.1
Atomic-orbital Based Ab-initio Computation at UStc
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: 146a50931 (Mon Oct 21 16:41:35 2024 +0800)
Mon Nov 25 11:00:06 2024
MAKE THE DIR : OUT.ABACUS/
RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8255C CPU @ 2.50GHz
UNIFORM GRID DIM : 48 * 48 * 48
UNIFORM GRID DIM(BIG) : 48 * 48 * 48
DONE(0.150851 SEC) : SETUP UNITCELL
DONE(0.187362 SEC) : SYMMETRY
DONE(5.36323 SEC) : INIT K-POINTS
---------------------------------------------------------
Ion relaxation calculations
---------------------------------------------------------
SPIN KPOINTS PROCESSORS
1 1140 16
---------------------------------------------------------
Use plane wave basis
---------------------------------------------------------
ELEMENT NATOM XC
B 1
O 1
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(5.39719 SEC) : INIT PLANEWAVE
DONE(5.4094 SEC) : LOCAL POTENTIAL
DONE(5.76873 SEC) : NON-LOCAL POTENTIAL
MEMORY FOR PSI (MB) : 82.9742
DONE(5.82108 SEC) : INIT BASIS
-------------------------------------------
STEP OF RELAXATION : 1
-------------------------------------------
START CHARGE : atomic
DONE(5.87049 SEC) : INIT SCF
* * * * * *
<< Start SCF iteration.
ITER ETOT/eV EDIFF/eV DRHO TIME/s
DA1 -5.15988845e+02 0.00000000e+00 1.4746e-01 27.96
DA2 -1.20301889e+04 -1.15142001e+04 5.8264e+01 30.88
DA3 -2.46284030e+05 -2.34253841e+05 6.4471e+01 43.78
DA4 -4.00052587e+06 -3.75424184e+06 6.6798e+01 35.23
DA5 -6.40785857e+07 -6.00780598e+07 1.4915e+01 31.69
DA6 -1.02532576e+09 -9.61247171e+08 2.4406e+01 23.65
DA7 -1.64052839e+10 -1.53799582e+10 2.3530e+00 28.55
DA8 -2.62484615e+11 -2.46079331e+11 5.4242e-02 21.42
DA9 -4.19975391e+12 -3.93726930e+12 1.1759e-03 22.42
notconv = 12
DiagoDavid::diag', too many bands are not converged!
notconv = 11
DiagoDavid::diag', too many bands are not converged!
notconv = 12
DiagoDavid::diag', too many bands are not converged!
notconv = 14
DiagoDavid::diag', too many bands are not converged!
notconv = 11
DiagoDavid::diag', too many bands are not converged!
notconv = 15
DiagoDavid::diag', too many bands are not converged!
notconv = 14
DiagoDavid::diag', too many bands are not converged!
notconv = 11
DiagoDavid::diag', too many bands are not converged!
Expected behavior
Ultrasoft pseudopotential can be used together with norm-conserving, this is at least supported by QE.
To Reproduce
703c4655-fddc-4a9d-a47b-b499a1414d1c.zip
** Now ALL my calculations show this behavior, the above is just the one I randomly pick **
Environment
No response
Additional Context
No response
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