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在进行自洽计算时,报错提示nbands数目过多或不够。输入文件如下:
INPUT:
INPUT_PARAMETERS
# System variables
suffix MnSe2
pseudo_dir /public1/home/sch0007/software/abacus-develop-develop/pseudo
orbital_dir /public1/home/sch0007/software/abacus-develop-develop/pseudo
ntype 2
calculation scf
symmetry 1
init_chg atomic
# Plus U
dft_plus_u 1
orbital_corr 2 -1
hubbard_u 3.3 0
smearing_method gauss
smearing_sigma 0.015
ocp 0
# Plane wave related variables
ecutwfc 50
# Electronic structure
basis_type lcao
ks_solver genelpa
nspin 2
gamma_only 0
scf_nmax 300
scf_thr 1e-7
nbands 54
# Variables related to output information
out_chg 1
out_level ie
out_mat_hs2 1
out_mat_r 1
STRU:
#This is the atom file containing all the information
#about the lattice structure.
ATOMIC_SPECIES
Mn 54.94 Mn_ONCV_PBE-1.0.upf # element name, atomic mass, pseudopotential file
Se 78.96 Se_ONCV_PBE-1.0.upf
NUMERICAL_ORBITAL
Mn_gga_8au_100Ry_4s2p2d1f.orb
Se_gga_8au_100Ry_2s2p1d.orb
LATTICE_CONSTANT
1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
LATTICE_VECTORS
6.6507226236045796 0.0000000000000000 0.0000000000000000
-3.3253613118022893 5.7596947455654552 0.0000000000000000
0.0000000000000000 0.0000000000000000 31.6483001709000007
ATOMIC_POSITIONS
Direct #Cartesian(Unit is LATTICE_CONSTANT)
Mn #Name of element
4.0 #Magnetic for this element.
1 #Number of atoms
0.0000000000000000 0.0000000000000000 0.5000000000000000 mag 5.0
Se #Name of element
0.0 #Magnetic for this element.
2 #Number of atoms
0.6666667000000004 0.3333332999999996 0.4425197283955917
0.3333332999999996 0.6666667000000004 0.5574804769656544
KPT:
K_POINTS
0
Gamma
21 21 1 0 0 0
nbands取53时报错如下:
In SCAN BEGIN,can't find: LATTICE PARAMETERS block.
AUTO SET NBANDS to 53
loc_size=0 in proc 1
ORB control :: set parameters warning :nbands < ncpus
nbands取54时报错如下:
In SCAN BEGIN,can't find: LATTICE PARAMETERS block.
AUTO SET NBANDS to 54
ElecState:: cal nbandsc warning : NLOCAL < NBANDS
不设置nbands时报错如下:
In SCAN_BEGIN, can't find: LATTICE_PARAMETERS block.
AUTO_SET NBANDS to 0
AUTO_SET NBANDS to 27
loc_size=0 in proc 1
ORB_control::set_parameters warning : nbands < ncpus
请问是怎么回事,该怎么解决?
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