HiI think it is good enough with nearly 1% error.
Regards
David
On Tuesday, December 25, 2018, 7:06:01 AM GMT+3:30, Gui Wei
<[email protected]> wrote:
Hi, When optimizing the lattice constant of bcc Fe,the result is a=2.830A，
which is in disagreement with experimentally derived structural parameter
a=2.863A.Could someone give me some advice?
&CONTROL calculation = 'vc-relax' prefix='Fe1', pseudo_dir =
'/public/home/duan1/gw2/pseudo/', outdir='/public/home/duan1/gw2/tempdir/'
tprnfor = .true. tstress = .true./&SYSTEM ibrav= 1, A=2.8664
nat= 2 ntyp= 1 occupations='smearing', smearing='mp',
degauss=0.02, ecutwfc =37 ecutrho =240 nspin = 2
starting_magnetization(1) = 0.4/&ELECTRONS conv_thr = 1.0d-8
mixing_beta = 0.7/&IONS ion_dynamics = 'bfgs'/&CELL cell_dynamics =
'bfgs' / ATOMIC_SPECIESFe 55.847 Fe.pbe-n-kjpaw_psl.0.2.4.UPFATOMIC_POSITIONS
crystal Fe 0.0000000000000000 0.0000000000000000 0.0000000000000000 Fe
0.5000000000000001 0.5000000000000001 0.5000000000000001K_POINTS automatic8
8 8 0 0 0
The result: CELL_PARAMETERS (alat= 5.41671099) 0.987418499 0.000000000
0.000000000 0.000000000 0.987418499 0.000000000 0.000000000
0.000000000 0.987418499
Gui WeiSchool of Mechanical Engineering，Chongqing University, China
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