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jackwangee

金虫 (小有名气)

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[交流] ALN的能带. 发现EF 不等于0

Hi, 大家好
我正在测试用 QE 做ALN的band structure. 发现EF 不等于0！
但是大部分文献里是EF=0.
没办法贴图。贴输入文件。

&CONTROL
calculation = "nscf"
max_seconds =  8.64000e+04
pseudo_dir  = "./pseudopot"
/

&SYSTEM
a          =  3.11000e+00
c          =  4.98000e+00
degauss    =  1.00000e-02
ecutrho    =  2.25000e+02
ecutwfc    =  2.50000e+01
ibrav    = 4
nat       = 4
nbnd       = 16
ntyp       = 2
occupations = "smearing"
smearing = "gaussian"
/

&ELECTRONS
conv_thr       =  1.00000e-06
electron_maxstep = 200
mixing_beta    =  7.00000e-01
startingpot    = "atomic"
startingwfc    = "atomic+random"
/

&DOS
degauss =  1.00000e-02
deltae  =  1.00000e-02
emax =  5.00000e+01
emin = -5.00000e+01
ngauss  = 0
/

K_POINTS {automatic}
9  9  5  0 0 0

ATOMIC_SPECIES
Al    26.98154  Al.pz-n-kjpaw_psl.0.1.UPF
N    14.00674  N.pz-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS {angstrom}
Al    1.555011 0.897768 4.979552
Al    0.000005 1.795544 2.489546
N    1.555011 0.897768 1.903122
N    0.000004 1.795544 4.392500

谢谢！

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