Dear Sayan,
it looks to me like your unit cell is too small, the atoms are all crumped
together. Please note that celldm(1) is specified in bohr atomic units.
Also:
1. a cutoff of 30Ry is probably very small for BHS pseudopotentials
2. ecutrho=default (4*ecutwfc ) is probably not enough for all the ultrasoft
pseudopotentials you are using
I would recommend you first spend some time reproducin the single-element
metal, and once you can correctly reproduce geometry, band structure, physical
properties, you move to simulating the alloy.
HTH
On Friday, December 9, 2016 1:59:44 PM CET sayan chaudhuri wrote:
> 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
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> *&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*
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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