[Pw_forum] Binding energy of Cu at CNT
chengyu yang
chengyu.young at gmail.com
Sat Oct 22 19:25:13 CEST 2011
Dear every one,
I am now trying to calculate the binding energy of Cu at CNT, I used
one cu atom per unit cell, which is cnt (6,6). First I optimized the
structure of cnt and the cu at cnt structure, then I calculated the total
energy of a single cu atom. I make hand calculations after I get all the
total energy result.
At first I used ultrasoft potential for both cu and cnt, but the
result is about -1.6 ev, much different from around -0.1 ev in the
literature.
Then I changed the potential to PAW potential, for that is what's used
in the literature, but it seems that the cu at cnt calculation won't converged
and the calculation goes on for a day and a night.
I don't know what's the problem, now I am posting my script and hope
anybody could give me some advice. There may be some small error that I
cannot recognize. Thank you beforehand.
Case 1(using uspp):
(1) cnt.in
&CONTROL
calculation = 'relax'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
outdir = '/home/student/espresso-4.3.1/tmp/' ,
pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,
prefix = 'cnt' ,
/
&SYSTEM
ibrav = 6,celldm(1) =
21.764541128,celldm(3)=0.213765379
nat = 24,ntyp = 1,ecutwfc = 35 ,
occupations='smearing', smearing='gaussian',
degauss=0.02
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_beta = 0.7 ,
/
&IONS
bfgs_ndim = 3,
upscale = 100.D0,
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
C 12.01100 C.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
C 4.085165 -0.000000 -1.231010
C 3.838021 1.399343 -1.231010
C 3.537856 2.042582 0.000000
C 2.624152 3.130877 0.000000
C 2.042582 3.537856 -1.231010
C 0.707144 4.023496 -1.231010
C 0.000000 4.085165 0.000000
C -1.399343 3.838021 0.000000
C -2.042582 3.537856 -1.231010
C -3.130877 2.624152 -1.231010
C -3.537856 2.042582 0.000000
C -4.023496 0.707144 0.000000
C -4.085165 0.000000 -1.231010
C -3.838021 -1.399343 -1.231010
C -3.537856 -2.042582 0.000000
C -2.624152 -3.130877 0.000000
C -2.042582 -3.537856 -1.231010
C -0.707144 -4.023496 -1.231010
C -0.000000 -4.085165 0.000000
C 1.399343 -3.838021 0.000000
C 2.042582 -3.537856 -1.231010
C 3.130877 -2.624152 -1.231010
C 3.537856 -2.042582 0.000000
C 4.023496 -0.707144 0.000000
K_POINTS automatic
1 1 5 0 0 0
(2) cucnt.in
&CONTROL
calculation = 'relax'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
outdir = '/home/student/espresso-4.3.1/tmp/' ,
pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,
prefix = 'cntcu' ,
/
&SYSTEM
ibrav = 6,celldm(1) =
21.764541128,celldm(3)=0.213765379
nat = 25,ntyp = 2,ecutwfc = 35 ,
occupations='smearing', smearing='gaussian',
degauss=0.02
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_beta = 0.7 ,
/
&IONS
bfgs_ndim = 3,
upscale = 100.D0,
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
C 12.01100 C.pz-vbc.UPF
Cu 63.55 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS angstrom
C 4.085165 -0.000000 -1.231010
C 3.838021 1.399343 -1.231010
C 3.537856 2.042582 0.000000
C 2.624152 3.130877 0.000000
C 2.042582 3.537856 -1.231010
C 0.707144 4.023496 -1.231010
C 0.000000 4.085165 0.000000
C -1.399343 3.838021 0.000000
C -2.042582 3.537856 -1.231010
C -3.130877 2.624152 -1.231010
C -3.537856 2.042582 0.000000
C -4.023496 0.707144 0.000000
C -4.085165 0.000000 -1.231010
C -3.838021 -1.399343 -1.231010
C -3.537856 -2.042582 0.000000
C -2.624152 -3.130877 0.000000
C -2.042582 -3.537856 -1.231010
C -0.707144 -4.023496 -1.231010
C -0.000000 -4.085165 0.000000
C 1.399343 -3.838021 0.000000
C 2.042582 -3.537856 -1.231010
C 3.130877 -2.624152 -1.231010
C 3.537856 -2.042582 0.000000
C 4.023496 -0.707144 0.000000
Cu 0 0 0
K_POINTS automatic
1 1 5 0 0 0
(3) cu.in
&CONTROL
calculation='scf',
restart_mode='from_scratch',
outdir = '/home/student/espresso-4.3.1/tmp/' ,
pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,
prefix = 'cu' ,
/
&SYSTEM
ibrav = 1,celldm(1)= 20,
nat = 1,ntyp = 1,ecutwfc = 35 ,
occupations='smearing', smearing='gaussian',
degauss=0.002
nspin = 2,
starting_magnetization(1)=0.2
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_beta = 0.3 ,
/
ATOMIC_SPECIES
Cu 63.546 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
Cu 0.000000000 0.000000000 0.000000000
K_POINTS GAMMA
Case 2:(using PAW potential)
(1)cnt.in
&CONTROL
calculation = 'relax'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
outdir = '/home/student/espresso-4.3.1/tmp/' ,
pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,
prefix = 'cnt' ,
/
&SYSTEM
ibrav = 6,celldm(1) =
21.764541128,celldm(3)=0.213765379
nat = 24,ntyp = 1,ecutwfc = 50 ,
occupations='smearing', smearing='gaussian',
degauss=0.02
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_beta = 0.7 ,
/
&IONS
bfgs_ndim = 3,
upscale = 100.D0,
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
C 12.01100 C.pbe-mt_gipaw.UPF
ATOMIC_POSITIONS angstrom
C 4.085165 -0.000000 -1.231010
C 3.838021 1.399343 -1.231010
C 3.537856 2.042582 0.000000
C 2.624152 3.130877 0.000000
C 2.042582 3.537856 -1.231010
C 0.707144 4.023496 -1.231010
C 0.000000 4.085165 0.000000
C -1.399343 3.838021 0.000000
C -2.042582 3.537856 -1.231010
C -3.130877 2.624152 -1.231010
C -3.537856 2.042582 0.000000
C -4.023496 0.707144 0.000000
C -4.085165 0.000000 -1.231010
C -3.838021 -1.399343 -1.231010
C -3.537856 -2.042582 0.000000
C -2.624152 -3.130877 0.000000
C -2.042582 -3.537856 -1.231010
C -0.707144 -4.023496 -1.231010
C -0.000000 -4.085165 0.000000
C 1.399343 -3.838021 0.000000
C 2.042582 -3.537856 -1.231010
C 3.130877 -2.624152 -1.231010
C 3.537856 -2.042582 0.000000
C 4.023496 -0.707144 0.000000
K_POINTS automatic
1 1 5 0 0 0
(2) cucnt.in
&CONTROL
calculation = 'relax'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
outdir = '/home/student/espresso-4.3.1/tmp/' ,
pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,
prefix = 'cntcu' ,
/
&SYSTEM
ibrav = 6,celldm(1) =
21.764541128,celldm(3)=0.213765379
nat = 25,ntyp = 2,ecutwfc = 50 ,
occupations='smearing', smearing='gaussian',
degauss=0.02
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_beta = 0.7 ,
/
&IONS
bfgs_ndim = 3,
upscale = 100.D0,
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
C 12.01100 C.pbe-mt_gipaw.UPF
Cu 63.55 Cu.pbe-paw_kj.UPF
ATOMIC_POSITIONS angstrom
C 4.085165 -0.000000 -1.231010
C 3.838021 1.399343 -1.231010
C 3.537856 2.042582 0.000000
C 2.624152 3.130877 0.000000
C 2.042582 3.537856 -1.231010
C 0.707144 4.023496 -1.231010
C 0.000000 4.085165 0.000000
C -1.399343 3.838021 0.000000
C -2.042582 3.537856 -1.231010
C -3.130877 2.624152 -1.231010
C -3.537856 2.042582 0.000000
C -4.023496 0.707144 0.000000
C -4.085165 0.000000 -1.231010
C -3.838021 -1.399343 -1.231010
C -3.537856 -2.042582 0.000000
C -2.624152 -3.130877 0.000000
C -2.042582 -3.537856 -1.231010
C -0.707144 -4.023496 -1.231010
C -0.000000 -4.085165 0.000000
C 1.399343 -3.838021 0.000000
C 2.042582 -3.537856 -1.231010
C 3.130877 -2.624152 -1.231010
C 3.537856 -2.042582 0.000000
C 4.023496 -0.707144 0.000000
Cu 0 0 0
K_POINTS automatic
1 1 5 0 0 0
(3) cu.in
&CONTROL
calculation='scf',
restart_mode='from_scratch',
outdir = '/home/student/espresso-4.3.1/tmp/' ,
pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,
prefix = 'cu' ,
/
&SYSTEM
ibrav = 1,celldm(1)= 20,
nat = 1,ntyp = 1,ecutwfc = 50 ,
occupations='smearing', smearing='gaussian',
degauss=0.002
nspin = 2,
starting_magnetization(1)=0.2
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_beta = 0.3 ,
/
ATOMIC_SPECIES
Cu 63.546 Cu.pbe-paw_kj.UPF
ATOMIC_POSITIONS
Cu 0.000000000 0.000000000 0.000000000
K_POINTS GAMMA
University of Central Florida
MMAE
Chengyu Yang
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