[Pw_forum] SCF run not converging

[sayan chaudhuri]

Hi,
   I am running QE self - consistently for my heusler alloy(Fe2TiSn)
system, where 25% of Sn were replaced by Sb. But after 800 iterations and
almost 3 hours of running also still it is not converged.
The code I am using is added bellow. Please tell me what is the source of
error.

Thanking you,
   Sayan Chaudhuri


























































*&control    prefix='fts',    calculation  = 'scf',    verbosity =
'low',    pseudo_dir   = '/home/ltp/Desktop/espresso-5.4.0/pseudo',
outdir       = './tmp', / &system    ibrav=2    celldm(1)=11.43,
nat=16,    ntyp=4,        nspin=2,    ecutwfc=30.0,
starting_magnetization(1) =  0.0,    starting_magnetization(2) =  0.0,
starting_magnetization(3) =  0.5,    starting_magnetization(3) =  0.0,
occupations='tetrahedra',    / &electrons    electron_maxstep = 3000,
diagonalization = 'david',    mixing_mode = 'plain',    conv_thr = 1e-8,
mixing_beta=0.1, /ATOMIC_SPECIES  Sb   121.76   Sb.pz-bhs.UPF  Sn
118.71   Sn.pz-dn-rrkjus_psl.0.2.UPF  Fe   55.845   Fe.pz-sp-van_ak.UPF
Ti   47.867   Ti.pz-sp-van.UPFATOMIC_POSITIONS {crystal} Sb
0.000000000         0.000000000         0.000000000 Sn
0.000000000         0.500000000         0.500000000 Sn
0.500000000         0.000000000         0.500000000 Sb
0.500000000         0.500000000         0.000000000 Fe
0.250000000         0.250000000         0.250000000 Fe
0.750000000         0.750000000         0.750000000 Fe
0.750000000         0.750000000         0.250000000 Fe
0.250000000         0.250000000         0.750000000 Fe
0.750000000         0.250000000         0.750000000 Fe
0.250000000         0.750000000         0.250000000 Fe
0.250000000         0.750000000         0.750000000 Fe
0.750000000         0.250000000         0.250000000 Ti
0.500000000         0.500000000         0.500000000 Ti
0.500000000         0.000000000         0.000000000 Ti
0.000000000         0.500000000         0.000000000 Ti
0.000000000         0.000000000         0.500000000 K_POINTS {automatic}
2 2 2 0 0 0*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161209/cb2c216a/attachment.html>