hi,
I am new to QE.
I start with the simple pw scf code of graphene 1x1 unit cell (i.e.
nat=2) then the DOS and BS was obtained.
After that pw scf code was changed to 3x3 cell (i.e. nat =18) then the
obtained DOS and BS was not similar to 1x1 (changing the number of
kpoints was not make two BS (or DOS) similar).
Herewith I have attached the both pw scf & nscf files.
I am curious to know what is the reason for this?
Is there a way to make this both DOS and BS for both 1x1 and 3x3 to
similar?
--
Thank You in advance
Wenusara Satheekshana
University of Moratuwa
&CONTROL
calculation = 'scf',
prefix = 'Graphene_1x1_PBE',
! otudir = '/tmp',
pseudo_dir = ".",
/
&SYSTEM
ibrav = 4,
celldm(1) = 4.654,
celldm(3) = 3.0,
nat = 2,
ntyp = 1,
ecutwfc = 20.0,
ecutrho = 200.0,
/
&ELECTRONS
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
C 0.000000 0.0000000 0.000000
C 0.000000 0.5773503 0.000000
K_POINTS automatic
9 9 1 0 0 0
&CONTROL
calculation = 'scf',
prefix = 'Graphene_1x1_PBE',
! otudir = '/tmp',
pseudo_dir = ".",
/
&SYSTEM
ibrav = 4,
celldm(1) = 13.962,
celldm(3) = 3.0,
nat = 18,
ntyp = 1,
ecutwfc = 20.0,
ecutrho = 200.0,
/
&ELECTRONS
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
C 0.000000000 0.000000000 0.000000000
C -0.166666601 0.288675020 0.000000000
C -0.333333202 0.577350042 0.000000000
C 0.333333202 0.000000000 0.000000000
C 0.166666601 0.288675020 0.000000000
C 0.000000000 0.577350042 0.000000000
C 0.666666404 0.000000000 0.000000000
C 0.499999803 0.288675020 0.000000000
C 0.333333202 0.577350042 0.000000000
C 0.000000000 0.192450025 0.000000000
C -0.166666601 0.481125045 0.000000000
C -0.333333202 0.769800065 0.000000000
C 0.333333202 0.192450025 0.000000000
C 0.166666601 0.481125045 0.000000000
C 0.000000000 0.769800065 0.000000000
C 0.666666404 0.192450025 0.000000000
C 0.499999803 0.481125045 0.000000000
C 0.333333202 0.769800065 0.000000000
K_POINTS automatic
9 9 1 0 0 0
&CONTROL
calculation = 'nscf',
prefix = 'Graphene_1x1_PBE',
! otudir = '/tmp',
pseudo_dir = '.',
/
&SYSTEM
ibrav = 4,
celldm(1) = 4.654,
celldm(3) = 3.0,
nat = 2,
ntyp = 1,
ecutwfc = 20.0,
ecutrho = 200.0,
occupations='tetrahedra_opt'
/
&ELECTRONS
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
C 0.000000 0.0000000 0.000000
C 0.000000 0.5773503 0.000000
K_POINTS automatic
12 12 1 0 0 0
&CONTROL
calculation = 'nscf',
prefix = 'Graphene_1x1_PBE',
! otudir = '/tmp',
pseudo_dir = '.',
/
&SYSTEM
ibrav = 4,
celldm(1) = 13.962,
celldm(3) = 3.0,
nat = 18,
ntyp = 1,
ecutwfc = 20.0,
ecutrho = 200.0,
occupations='tetrahedra_opt'
/
&ELECTRONS
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
C 0.000000000 0.000000000 0.000000000
C -0.166666601 0.288675020 0.000000000
C -0.333333202 0.577350042 0.000000000
C 0.333333202 0.000000000 0.000000000
C 0.166666601 0.288675020 0.000000000
C 0.000000000 0.577350042 0.000000000
C 0.666666404 0.000000000 0.000000000
C 0.499999803 0.288675020 0.000000000
C 0.333333202 0.577350042 0.000000000
C 0.000000000 0.192450025 0.000000000
C -0.166666601 0.481125045 0.000000000
C -0.333333202 0.769800065 0.000000000
C 0.333333202 0.192450025 0.000000000
C 0.166666601 0.481125045 0.000000000
C 0.000000000 0.769800065 0.000000000
C 0.666666404 0.192450025 0.000000000
C 0.499999803 0.481125045 0.000000000
C 0.333333202 0.769800065 0.000000000
K_POINTS automatic
12 12 1 0 0 0
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