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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