Bug: nupdown 0 can cause calculation failure for nspin 1 case #5297
Description
Describe the bug
Try the following example:
INPUT_PARAMETERS
#Parameters (1.General)
suffix abacus
pseudo_dir path/to/your/ppfiles
nspin 1
nupdown 0
symmetry 0
dft_functional PBE
calculation relax
#Parameters (2.Iteration)
ecutwfc 200
scf_thr 1e-8
scf_nmax 50
#Parameters (3.Basis)
basis_type pw
gamma_only 1
#Parameters (4.Smearing)
smearing_method fixed
#Parameters (5.Mixing)
mixing_type broyden
mixing_beta 0.4
mixing_beta_mag 0.4
mixing_gg0 0
mixing_gg0_mag 0
#Parameters (6.Relaxing)
force_thr_ev 0.01
relax_nmax 128
#Parameters (7.Output)
out_stru True
out_chg -1
ATOMIC_SPECIES
Li 6.94 Li_ONCV_PBE-1.0.upf
LATTICE_CONSTANT
1
LATTICE_VECTORS
30 0 0
0 30 0
0 0 30
ATOMIC_POSITIONS
Cartesian_angstrom_center_xyz
Li
0
2
0.00000000 0.00000000 1.38653000
0.00000000 0.00000000 -1.38653000
Although it is unreasonable to set nupdown for nspin 1 case, this should not cause any bug, instead, ABACUS should quit with information. Plus, nspin 1 equivalent with nupdown 0, but the calculation indeed cannot proceed for more than one ionic step:
Info: Local MPI proc number: 16,OpenMP thread number: 1,Total thread number: 16,Local thread limit: 64
ABACUS v3.8.0
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: 7e6eee7ad (Tue Oct 15 17:44:49 2024 +0800)
Fri Oct 18 10:17:21 2024
MAKE THE DIR : OUT.abacus/
RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Warning: the number of valence electrons in pseudopotential > 1 for Li: [He] 2s1
Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
UNIFORM GRID DIM : 288 * 288 * 288
UNIFORM GRID DIM(BIG) : 288 * 288 * 288
DONE(0.392867 SEC) : SETUP UNITCELL
DONE(0.414509 SEC) : INIT K-POINTS
---------------------------------------------------------
Ion relaxation calculations
---------------------------------------------------------
SPIN KPOINTS PROCESSORS
1 1 16
---------------------------------------------------------
Use plane wave basis
---------------------------------------------------------
ELEMENT NATOM XC
Li 2
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(0.571814 SEC) : INIT PLANEWAVE
DONE(0.72349 SEC) : LOCAL POTENTIAL
DONE(0.746749 SEC) : NON-LOCAL POTENTIAL
MEMORY FOR PSI (MB) : 15.9905
DONE(0.746909 SEC) : INIT BASIS
-------------------------------------------
STEP OF RELAXATION : 1
-------------------------------------------
START CHARGE : atomic
DONE(2.03699 SEC) : INIT SCF
* * * * * *
<< Start SCF iteration.
ITER ETOT/eV EDIFF/eV DRHO TIME/s
CG1 -6.11027882e+01 0.00000000e+00 1.5306e+01 15.05
CG2 9.55587582e-01 6.20583758e+01 5.5100e+00 8.63
CG3 9.55587582e-01 0.00000000e+00 1.2497e-26 6.63
>> Leave SCF iteration.
* * * * * *
ETOT DIFF (eV) : 0
LARGEST GRAD (eV/A) : 16.4423
-------------------------------------------
STEP OF RELAXATION : 2
-------------------------------------------
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Can't find even an electron!
CHECK IN FILE : OUT.abacus/warning.log
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TIME STATISTICS
-----------------------------------------------------------------------------
CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
-----------------------------------------------------------------------------
total 33.08 15 2.21 100.00
Driver reading 0.07 1 0.07 0.20
Input_Conv Convert 0.01 1 0.01 0.03
Driver driver_line 0.00 1 0.00 0.00
UnitCell check_tau 0.00 1 0.00 0.00
PW_Basis_Sup setuptransform 0.12 1 0.12 0.36
PW_Basis_Sup distributeg 0.11 1 0.11 0.34
mymath heapsort 0.10 3 0.03 0.29
PW_Basis_K setuptransform 0.10 1 0.10 0.31
PW_Basis_K distributeg 0.10 1 0.10 0.31
PW_Basis setup_struc_factor 0.07 2 0.03 0.20
ppcell_vnl init 0.01 1 0.01 0.03
ppcell_vl init_vloc 0.07 1 0.07 0.20
ppcell_vnl init_vnl 0.02 1 0.02 0.07
WF_atomic init_at_1 0.00 1 0.00 0.00
wavefunc wfcinit 0.00 1 0.00 0.00
Ions opt_ions 0.00 1 0.00 0.00
ESolver_KS_PW runner 31.78 2 15.89 96.06
ESolver_KS_PW before_scf 1.29 2 0.64 3.90
H_Ewald_pw compute_ewald 0.03 2 0.02 0.10
Charge set_rho_core 0.01 2 0.00 0.02
Charge atomic_rho 0.51 3 0.17 1.53
PW_Basis_Sup recip2real 1.63 26 0.06 4.94
PW_Basis_Sup gathers_scatterp 0.70 26 0.03 2.11
Potential init_pot 1.08 1 1.08 3.27
Potential update_from_charge 3.77 4 0.94 11.39
Potential cal_fixed_v 0.08 1 0.08 0.23
PotLocal cal_fixed_v 0.08 1 0.08 0.23
Potential cal_v_eff 3.68 4 0.92 11.12
H_Hartree_pw v_hartree 0.58 4 0.15 1.77
PW_Basis_Sup real2recip 1.73 32 0.05 5.23
PW_Basis_Sup gatherp_scatters 0.71 32 0.02 2.14
PotXC cal_v_eff 3.06 4 0.76 9.24
XC_Functional v_xc 3.04 4 0.76 9.19
Potential interpolate_vrs 0.01 4 0.00 0.04
Charge_Mixing init_mixing 0.00 1 0.00 0.00
ESolver_KS_PW hamilt2density 27.02 3 9.01 81.67
HSolverPW solve 26.99 3 9.00 81.61
Nonlocal getvnl 0.06 3 0.02 0.18
pp_cell_vnl getvnl 0.06 3 0.02 0.18
Structure_Factor get_sk 0.01 4 0.00 0.02
DiagoIterAssist diagH_subspace 2.65 3 0.88 8.02
Operator hPsi 22.93 293 0.08 69.33
Operator EkineticPW 0.11 293 0.00 0.34
Operator VeffPW 20.97 293 0.07 63.41
PW_Basis_K recip2real 11.44 368 0.03 34.57
PW_Basis_K gathers_scatterp 3.60 368 0.01 10.89
PW_Basis_K real2recip 8.58 329 0.03 25.95
PW_Basis_K gatherp_scatters 1.69 329 0.01 5.11
Operator NonlocalPW 1.84 293 0.01 5.57
Nonlocal add_nonlocal_pp 0.82 293 0.00 2.49
DiagoIterAssist diagH_LAPACK 0.02 3 0.01 0.06
DiagoCG diag_once 22.96 3 7.65 69.42
DiagoCG_New spsi_func 0.15 580 0.00 0.44
DiagoCG_New hpsi_func 20.45 290 0.07 61.83
ElecStatePW psiToRho 1.22 3 0.41 3.67
Charge_Mixing get_drho 0.34 3 0.11 1.02
Charge_Mixing inner_product_recip_rho 0.01 3 0.00 0.03
Charge mix_rho 0.21 2 0.11 0.65
Charge Broyden_mixing 0.02 2 0.01 0.06
Charge_Mixing inner_product_recip_hartree 0.01 2 0.00 0.02
ESolver_KS_PW after_scf 0.18 1 0.18 0.53
Forces cal_force_loc 0.09 1 0.09 0.26
Forces cal_force_ew 0.03 1 0.03 0.09
Forces cal_force_nl 0.04 1 0.04 0.12
FS_Nonlocal_tools cal_becp 0.02 1 0.02 0.06
FS_Nonlocal_tools cal_dbecp_f 0.02 3 0.01 0.06
Forces cal_force_cc 0.00 1 0.00 0.00
Forces cal_force_scc 0.17 1 0.17 0.51
Charge_Extra extrapolate_charge 0.21 1 0.21 0.63
-----------------------------------------------------------------------------
See output information in : OUT.abacus/
Expected behavior
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To Reproduce
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Environment
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Additional Context
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