You have three types of atoms so no more than three values of
"starting_magnetization"
Paolo
On 19/06/2024 06:59, Pooja Vyas wrote:
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I tried to compute energy of antiferromagnetic (AFM) V3Al using the
below script:
&CONTROL
calculation = 'scf'
prefix = 'v3al'
outdir = './'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
etot_conv_thr = 4.0000000000d-05
forc_conv_thr = 1.0000000000d-04
verbosity = 'high'
/
&SYSTEM
ibrav = 0
! celldm(1) = 11.512210722
! space_group = 225
nat = 16
ntyp = 3
ecutwfc = 60
ecutrho = 400
occupations = 'smearing'
smearing = 'cold'
degauss = 0.005
nspin = 2
starting_magnetization(1)=1
starting_magnetization(2)=-1
starting_magnetization(3)=1
starting_magnetization(4)=-1
starting_magnetization(5)=1
starting_magnetization(6)=-1
starting_magnetization(7)=1
starting_magnetization(8)=-1
/
&ELECTRONS
conv_thr = 8.0000000000d-10
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Al 26.9815 Al.pbe-nl-rrkjus_psl.1.0.0.UPF
V1 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF
V2 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
V2 0.2500000000 0.2500000000 0.7500000000
V2 0.2500000000 0.2500000000 0.2500000000
V2 0.7500000000 0.7500000000 0.7500000000
V2 0.7500000000 0.7500000000 0.2500000000
V2 0.7500000000 0.2500000000 0.7500000000
V2 0.2500000000 0.7500000000 0.2500000000
V2 0.2500000000 0.7500000000 0.7500000000
V2 0.7500000000 0.2500000000 0.2500000000
Al 0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 0.5000000000 0.5000000000
Al 0.5000000000 0.0000000000 0.5000000000
Al 0.5000000000 0.5000000000 0.0000000000
V1 0.5000000000 0.5000000000 0.5000000000
V1 0.5000000000 0.0000000000 0.0000000000
V1 0.0000000000 0.5000000000 0.0000000000
V1 0.0000000000 0.0000000000 0.5000000000
K_POINTS automatic
10 10 10 0 0 0
CELL_PARAMETERS angstrom
6.092 0.000 0.000
0.000 6.092 0.000
0.000 0.000 6.092
-------------------------------------------------------------------------
But as the iterations proceed, I see that the values of total and
absolute magnetisation both approaches zero value.
total magnetization = 0.03 Bohr mag/cell
absolute magnetization = 0.14 Bohr mag/cell (This is at
27th iteration and calculation is still going as energy is not yet
converged. So, at final iteration, probably both will become zero)
Shouldn't atleast the absolute magnetisation be nonzero value? I guess
for AFM, only total magnetisation at the end should be zero.
I'm saying this because when I had performed AFM calculation for
chromium, total magnetisation was 0.0 but absolute was 2.28 bohr mag/cell.
are things going correct? Attached below is the cif file.
On Tue, Jun 18, 2024 at 4:14 PM Paolo Giannozzi
<[email protected] <mailto:[email protected]>> wrote:
On 6/18/24 08:59, Pooja Vyas wrote:
> space_group = 225
> ATOMIC_POSITIONS {crystal_sg}
> Al 4a
> V1 4b
> V2 8c
> V3 0.25 0.25 0.75
> Error in routine check_atoms (1):
> atoms # 3 and # 6 overlap!
they do: atom V3 overlaps with one of the two positions for atoms V2.
See https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list
<https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list> for
group 225.
4a = 4 atoms in the conventional cell (cubic), 1 atom in the primitive
cell (fcc). Same for 4b and 8c. So you have nat=3 (number of Wyckoff
positions, not of atoms) and 4 atoms, 1 Al and 3 V, if you set
ATOMIC_POSITIONS {crystal_sg}
Al 4a
V1 4b
V2 8c
Note that ntyp=3: there are two different types of V atoms, not three.
Disclaimer: just guessing
Paolo
> stopping ...
>
>
>
>
----------------------------------------------------------------------------
>
> What is causing the issue and what should be changed in the input
file?
> Any kind of help is appreciated.
>
>
> *Pooja,
> *
> *Research Scholar,*
> *Department of Physics,*
> *MKBU,*
> *Bhavnagar,*
> *Gujarat.*
> *
> *
>
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Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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