计算化学公社

标题: 求助：qe能带计算结果使用plotband.x绘图只有只有分立的点没有连线 [打印本页]

作者
Author: Faint_Dream 时间: 2025-4-7 11:04
标题: 求助：qe能带计算结果使用plotband.x绘图只有只有分立的点没有连线
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 (, 下载次数 Times of downloads: 2)
将dat.gnu文件导入origin绘图结果是这样子， (, 下载次数 Times of downloads: 2)
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

作者
Author: Faint_Dream 时间: 2025-4-7 15:38
问题已解决，使用路径上选点数量的时候应该使用crystal_b

欢迎光临计算化学公社 (http://bbs.keinsci.com/)