[Pw_forum] How to calculated about supercell of AFM structure?

[Huiqun Zhou]

At first glance of your input file, I think that the two lines below
   starting_magnetization(3)=0.3
   starting_magnetization(4)=0.0
should be
   starting_magnetization(4)=0.3,
   starting_magnetization(5)=0.0

Huiqun Zhou
@Nanjing University, China

----- Original Message ----- 
From: <r95222066 at ntu.edu.tw>
To: <pw_forum at pwscf.org>
Sent: Monday, June 02, 2008 11:05 AM
Subject: [Pw_forum] How to calculated about supercell of AFM structure?


> Dear all,
>     I encountered a problem about AFM supercell setting.In one unit
> cell,the magnetism calculation is fine. But I try many possibility to
> calculated the supercell, it didn't work very well.
> Here is 1*1*1 uncell input file
> ---------------------------------------------------------------------------
>
>  &control
>     calculation='scf',
>     restart_mode='from_scratch',
>     pseudo_dir = './',
>     outdir='./',
>     prefix='SmOFeAs'
>  /
>  &system
>     ibrav = 6,celldm(1)=7.626031,celldm(3)=2.1656
>     nat= 8, ntyp= 5,nbnd=140,nspin=2,
>     ecutwfc = 60.0,ecutrho=300,
>     starting_magnetization(1)=0.0,
>     starting_magnetization(2)=0.0,
>     starting_magnetization(3)=-0.3,
>     starting_magnetization(3)=0.3,
>     starting_magnetization(4)=0.0,
>     occupations='smearing', smearing='mp', degauss=0.005,
>  /
>  &electrons
>     conv_thr = 1.0e-5,
>     mixing_beta = 0.05,
>  /
>
> ATOMIC_SPECIES
>  Sm  138.9055  Sm.pbe-nsp-van.UPF
>   O  15.9994   O.pbe-van_ak.UPF
>  Fe1 55.845    Fe.pbe-sp-van_ak.UPF
>  Fe2 55.845    Fe.pbe-sp-van_ak.UPF
>  As  74.92160  As.pbe-n-van.UPF
> ATOMIC_POSITIONS (crystal)
> Sm  0.25000000 0.25000000 0.14045310
> Sm  0.75000000 0.75000000 0.85954689
>  O  0.75000000 0.25000000 0.00000000
>  O  0.25000000 0.75000000 0.00000000
> Fe1 0.75000000 0.25000000 0.50000000
> Fe2 0.25000000 0.75000000 0.50000000
> As  0.25000000 0.25000000 0.63676752
> As  0.75000000 0.75000000 0.36323247
> K_POINTS (automatic)
> 12 12 6    0 0 0
> -----------------------------------------------------------
> Here is my 2*2*1 input file
>  &control
>     calculation='scf',
>     restart_mode='from_scratch',
>     pseudo_dir = './',
>     outdir='./',
>     prefix='SmOFeAs'
>  /
>  &system
>     ibrav = 0,
>     nat= 32, ntyp= 5,nbnd=320,nspin=2,
>     ecutwfc = 60.0,ecutrho=300,
>     starting_magnetization(1)=0.0,
>     starting_magnetization(2)=0.0,
>     starting_magnetization(3)=-0.3,
>     starting_magnetization(3)=0.3,
>     starting_magnetization(4)=0.0,
>     occupations='smearing', smearing='mp', degauss=0.02,
>  /
>  &electrons
>     conv_thr = 1.0e-4,
>     mixing_beta = 0.05,
>  /
> CELL_PARAMETERS (simple tetragonal)
> 15.252062  0.000000   0.000000
>  0.000000  15.252062  0.000000
>  0.000000  0.000000  16.514932
> ATOMIC_SPECIES
>  Sm  138.9055  Sm.pbe-nsp-van.UPF
>   O  15.9994   O.pbe-van_ak.UPF
>  Fe1 55.845    Fe.pbe-sp-van_ak.UPF
>  Fe2 55.845    Fe.pbe-sp-van_ak.UPF
>  As  74.92160  As.pbe-n-van.UPF
> ATOMIC_POSITIONS (angstrom)
> La  1.00889  1.00889 1.22746
> La  1.00889  5.0444  1.22746
> La  5.04440  1.00889 1.22746
> La  5.04440  5.04440 1.22746
> La  3.02664  3.02664 7.51186
> La  3.02664  7.06216 7.51886
> La  7.06216  3.02664 7.51886
> La  7.06216  7.06216 7.51886
>  O  1.00889  3.02664 0.00000
>  O  1.00889  7.06216 0.00000
>  O  3.02664  1.00889 0.00000
>  O  3.02664  5.04440 0.00000
>  O  5.04440  3.02664 0.00000
>  O  5.04440  7.06216 0.00000
>  O  7.06216  1.00889 0.00000
>  O  7.06216  5.04440 0.00000
> Fe1  1.00889  3.02664 4.36966
> Fe2  1.00889  7.06216 4.36966
> Fe1  3.02664  1.00889 4.36966
> Fe2  3.02664  5.04440 4.36966
> Fe2  5.04440  3.02664 4.36966
> Fe1  5.04440  7.06216 4.36966
> Fe2  7.06216  1.00889 4.36966
> Fe1  7.06216  5.04440 4.36966
> As  3.02664  3.02664 3.17440
> As  3.02664  7.06216 3.17440
> As  7.06216  3.02664 3.17440
> As  7.06216  7.06216 3.17440
> As  1.00889  1.00889 5.56491
> As  1.00889  5.04440 5.56491
> As  5.04440  1.00889 5.56491
> As  5.04440  5.04440 5.56491
> K_POINTS (automatic)
> 10 10 6      0 0 0
> ----------------------------------------------------------------
>
> Thanks a lot!
>                 Bing-Hong Chen,National Taiwan University,Taiwan
>
>
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