[Pw_forum] Suffering from noncollinear stress + GGA not implemented

[兵临城下]

Dear all,


I want to perform spin-polarized vc-relax for Fe bcc cell.


But the outputfile always prints: 
 
    entering subroutine stress ...


     Message from routine stres:
     noncollinear stress + GGA not implemented



Then bfgs converged immediately without and change of cell parameters.


could you please tell me how to modify my inputfile to make the calculation right.


My inputfile is attached at the bottom. Thanks for reading and any help will be greatly appreciated.


Liu Weijia




INPUTFILE:


&CONTROL
   calculation  = 'vc-relax',
   restart_mode = 'from_scratch' ,
   outdir='/fs08/home/js_wjliu/espresso-5.4.0/tempdir/' ,
   pseudo_dir = '/fs08/home/js_wjliu/espresso-5.4.0/pseudo' ,
   etot_conv_thr = 1.0E-5  ,
   forc_conv_thr = 1.0D-4 ,
/
&SYSTEM
  ibrav     = 0,
  A         = 2.1664000034,
  nat       = 2,
  ntyp      = 1, 
    noncolin=.true.,
    starting_magnetization(1)=0.5,
    occupations='smearing',
    smearing='mp',
    degauss=0.04,
    ecutwfc =45.0, 
    ecutrho =300.0
/
&ELECTRONS
  conv_thr    = 1.D-10,


/
&IONS
bfgs_ndim = 3,
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/


&CELL
   cell_dynamics = 'bfgs' ,
/


CELL_PARAMETERS 
    1.00000000  0.00000000  0.00000000
    0.00000000  1.00000000  0.00000000
    0.00000000  0.00000000  1.00000000


ATOMIC_SPECIES
Fe  55.85  Fe.pbe-spn-kjpaw_psl.0.2.1.UPF


ATOMIC_POSITIONS  crystal 
Fe     0.000000000         0.000000000         0.000000000
Fe     0.500000000         0.500000000         0.500000000
K_POINTS automatic
4 4 4 0 0 0





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Nanjing boiler and pressure vessel inspect insititution
Nanjing, China, 210019
http://www.njbpvi.org/



 


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南京市锅炉压力容器检验研究院 科技与信息化部
南京市建邺区嘉陵江东街3号南京质监大厦，210019
http://www.njbpvi.org/
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