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Dirac12345

新虫 (小有名气)

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[交流] QE nscf 计算错误已有2人参与

各位好小弟计算 nscf 准备用作下一步的dos计算
小弟有两个问题：
一是 nscf计算时 nbnd需要手动设置吗？还是用默认值即可
二是不明白为什么出现了以下错误，附小弟的输入文件。

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   task #       44
   from iosys : error #       1
   occupations tetrahedralnot implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@    from iosys : error #       1
   occupations tetrahedralnot implemented

Error in routine iosys (1):
   occupations tetrahedralnot implemented

===================
&control
title = unitcell
calculation = 'nscf',
restart_mode='from_scratch',
prefix='unitcell_vdw_scf',
pseudo_dir = '/auto/rcf-proj2
outdir= './',
! forc_conv_thr = 1.0D-3,  !1.
! etot_conv_thr = 1.0D-4, !1.0
nstep= 1,
/

&system
ibrav= 0,
celldm(1)=1.8897,
nat= 48,
ntyp= 5,
ecutwfc = 40.D0,
ecutrho = 300.D0, !for norm
occupations = 'tetrahedral',
! smearing = 'gauss', !gauss i
! degauss = 0.02,
input_dft = 'vdw-DF2'  !or vd
nbnd = 150    !for dos and
/

&electrons
! mixing_mode = 'plain'    !
! mixing_beta = 0.1D0       !
conv_thr =  1.0d-8
electron_maxstep = 100
/

&IONS !use only calculation = rel
  ion_dynamics = 'bfgs'
  pot_extrapolation = "second_ord
  wfc_extrapolation = "second_ord
  trust_radius_max = 0.2D0,
  trust_radius_ini = 0.1D0,
==================

谢谢

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