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本帖最后由 Faint_Dream 于 2025-4-7 15:37 编辑
请问各位老师,我使用qe计算FeTe能带的结果使用plotband.x绘图如下
将dat.gnu文件导入origin绘图结果是这样子,
这里是我的x.band.in输入文件:
&CONTROL
calculation = 'band'
restart_mode = 'from_scratch'
outdir = './tmp'
pseudo_dir = '/public/home/fengmiaoli/aoyang_ZHANG/pseu/SSSP_1.3.0_PBEsol_precision'
prefix = 'FeTe_primitive'
verbosity = 'low'
etot_conv_thr = 1.D-4
forc_conv_thr = 1.D-3
nstep = 200
/
&SYSTEM
ibrav = 0
nat = 4
ntyp = 2
ecutwfc = 44.0
ecutrho = 300.0
nbnd = 100
occupations = 'smearing'
degauss = 0.001
smearing = 'gaussian'
nspin = 1
/
&ELECTRONS
electron_maxstep = 128
conv_thr = 1.D-6
mixing_mode = 'local-TF'
mixing_beta = 0.2
mixing_ndim = 12
diagonalization = 'david'
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
press = 0
press_conv_thr = 0.5
/
CELL_PARAMETERS angstrom
3.589501006 0.000000000 0.000000000
0.000000000 3.589501006 0.000000000
0.000000000 0.000000000 5.964930001
ATOMIC_SPECIES
Fe 55.845 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
Te 127.60 Te.us.z_6.ld1.psl.v1.0.0-low.upf
ATOMIC_POSITIONS angstrom
Fe 1.7947505032 1.7947505032 0.0000000000
Fe 0.0000000000 0.0000000000 0.0000000000
Te 0.0000000000 1.7947505032 4.2890357287
Te 1.7947505032 0.0000000000 1.6758942720
K_POINTS crystal
12
0.0000000000 0.0000000000 0.0000000000 30 !gG
0.0000000000 0.5000000000 0.0000000000 30 !X
0.5000000000 0.5000000000 0.0000000000 30 !M
0.0000000000 0.0000000000 0.0000000000 30 !gG
0.0000000000 0.0000000000 0.5000000000 30 !Z
0.0000000000 0.5000000000 0.5000000000 30 !R
0.5000000000 0.5000000000 0.5000000000 30 !A
0.0000000000 0.0000000000 0.5000000000 1 !Z
0.0000000000 0.5000000000 0.0000000000 30 !X
0.0000000000 0.5000000000 0.5000000000 1 !R
0.5000000000 0.5000000000 0.0000000000 30 !M
0.5000000000 0.5000000000 0.5000000000 1 !A
请教一下各位老师,这个是Kpoint路径设置的问题还是我参数设置的问题呢?或者是否因为我前面结构优化或者自洽计算存在问题呢 |
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