[QE-users] I don't know how to add empty bands and broaden my super cell
Coralie Khabbaz
khabbaz.coralie at gmail.com
Thu Jun 18 02:25:00 CEST 2020
Hello vahid,
Thank you so much for your answer! As I am performing an scf calculation,
nbd is not in my input file (I have pasted my input file at the end).
Should I just write nbd=... in the &System part of my input file?
As for the smearing, what do you mean by degauss? Currently, I have
specified a gaussian smearing for my file. Is this okay?
This is my input file:
&CONTROL
calculation = "scf"
max_seconds = 1.72800e+05
pseudo_dir = "/Users/coralie/.burai/.pseudopot"
restart_mode = "from_scratch"
/
&SYSTEM
a = 1.24907e+01
angle1(1) = 0.00000e+00
angle1(2) = 0.00000e+00
angle2(1) = 0.00000e+00
angle2(2) = 0.00000e+00
b = 1.34803e+01
c = 2.52767e+01
cosab = 6.12323e-17
cosac = 6.12323e-17
cosbc = -1.85547e-01
degauss = 2.00000e-02
ecutrho = 4.75221e+02
ecutwfc = 5.03902e+01
ibrav = 14
nat = 113
nspin = 2
ntyp = 4
occupations = "smearing"
smearing = "fermi-dirac"
starting_magnetization(1) = 2.00000e-01
starting_magnetization(2) = 6.00000e-01
starting_magnetization(3) = 0.00000e+00
starting_magnetization(4) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-06
diagonalization = "david"
electron_maxstep = 528
mixing_beta = 1.41935e-01
mixing_mode = "local-TF"
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
4 4 2 0 0 0
ATOMIC_SPECIES
N 14.00674 N.pbe-n-rrkjus_psl.1.0.0.UPF
W 183.84000 W.pbe-spn-rrkjus_psl.1.0.0.UPF
C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF
H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
N 3.059711 0.418242 14.837784
N 7.223291 0.418242 14.837784
N 11.386870 0.418242 14.837784
N 3.059711 4.911686 14.837784
N 7.223291 4.911686 14.837784
N 11.386870 4.911686 14.837784
N 3.059711 9.405131 14.837784
N 7.223291 9.405131 14.837784
N 11.386870 9.405131 14.837784
W 3.059711 2.628097 14.748648
W 7.223291 2.628097 14.748648
W 11.386870 2.628097 14.748648
W 3.059711 7.121541 14.748648
W 7.223291 7.121541 14.748648
W 11.386870 7.121541 14.748648
W 3.059711 -1.865347 14.748648
W 7.223291 -1.865347 14.748648
W 11.386870 -1.865347 14.748648
N 0.977921 3.110895 14.468179
N 5.141501 3.110895 14.468179
N 9.305080 3.110895 14.468179
N 0.977921 7.604339 14.468179
N 5.141501 7.604339 14.468179
N 9.305080 7.604339 14.468179
N 0.977921 -1.382549 14.468179
N 5.141501 -1.382549 14.468179
N 9.305080 -1.382549 14.468179
W 0.977921 0.783425 14.415413
W 5.141501 0.783425 14.415413
W 9.305080 0.783425 14.415413
W 0.977921 5.276869 14.415413
W 5.141501 5.276869 14.415413
W 9.305080 5.276869 14.415413
W 0.977921 9.770314 14.415413
W 5.141501 9.770314 14.415413
W 9.305080 9.770314 14.415413
N 3.059711 3.081849 12.630078
N 7.223291 3.081849 12.630078
N 11.386870 3.081849 12.630078
N 3.059711 7.575293 12.630078
N 7.223291 7.575293 12.630078
N 11.386870 7.575293 12.630078
N 3.059711 -1.411595 12.630078
N 7.223291 -1.411595 12.630078
N 11.386870 -1.411595 12.630078
W 3.059711 0.798260 12.540942
W 7.223291 0.798260 12.540942
W 11.386870 0.798260 12.540942
W 3.059711 5.291704 12.540942
W 7.223291 5.291704 12.540942
W 11.386870 5.291704 12.540942
W 3.059711 9.785148 12.540942
W 7.223291 9.785148 12.540942
W 11.386870 9.785148 12.540942
N 0.977921 1.281057 12.260473
N 5.141501 1.281057 12.260473
N 9.305080 1.281057 12.260473
N 0.977921 5.774502 12.260473
N 5.141501 5.774502 12.260473
N 9.305080 5.774502 12.260473
N 0.977921 10.267946 12.260473
N 5.141501 10.267946 12.260473
N 9.305080 10.267946 12.260473
W 0.977921 3.447032 12.207706
W 5.141501 3.447032 12.207706
W 9.305080 3.447032 12.207706
W 0.977921 7.940476 12.207706
W 5.141501 7.940476 12.207706
W 9.305080 7.940476 12.207706
W 0.977921 -1.046412 12.207706
W 5.141501 -1.046412 12.207706
W 9.305080 -1.046412 12.207706
N 3.059711 1.252012 10.422372 0 0 0
N 7.223291 1.252012 10.422372 0 0 0
N 11.386870 1.252012 10.422372 0 0 0
N 3.059711 5.745456 10.422372 0 0 0
N 7.223291 5.745456 10.422372 0 0 0
N 11.386870 5.745456 10.422372 0 0 0
N 3.059711 10.238900 10.422372 0 0 0
N 7.223291 10.238900 10.422372 0 0 0
N 11.386870 10.238900 10.422372 0 0 0
W 3.059711 3.461867 10.333236 0 0 0
W 7.223291 3.461867 10.333236 0 0 0
W 11.386870 3.461867 10.333236 0 0 0
W 3.059711 7.955311 10.333236 0 0 0
W 7.223291 7.955311 10.333236 0 0 0
W 11.386870 7.955311 10.333236 0 0 0
W 3.059711 -1.031577 10.333236 0 0 0
W 7.223291 -1.031577 10.333236 0 0 0
W 11.386870 -1.031577 10.333236 0 0 0
N 0.977921 3.944664 10.052766 0 0 0
N 5.141501 3.944664 10.052766 0 0 0
N 9.305080 3.944664 10.052766 0 0 0
N 0.977921 8.438108 10.052766 0 0 0
N 5.141501 8.438108 10.052766 0 0 0
N 9.305080 8.438108 10.052766 0 0 0
N 0.977921 -0.548780 10.052766 0 0 0
N 5.141501 -0.548780 10.052766 0 0 0
N 9.305080 -0.548780 10.052766 0 0 0
W 0.977921 1.617195 10.000000 0 0 0
W 5.141501 1.617195 10.000000 0 0 0
W 9.305080 1.617195 10.000000 0 0 0
W 0.977921 6.110639 10.000000 0 0 0
W 5.141501 6.110639 10.000000 0 0 0
W 9.305080 6.110639 10.000000 0 0 0
W 0.977921 10.604083 10.000000 0 0 0
W 5.141501 10.604083 10.000000 0 0 0
W 9.305080 10.604083 10.000000 0 0 0
C 7.223291 2.628097 19.750000
H 6.590292 1.997000 20.383000
H 7.856291 1.997000 19.117000
H 6.590292 3.263000 19.117000
H 7.856291 3.263000 20.383000
On Wed, 17 Jun 2020 at 19:51, Vahid Askarpour <vh261281 at dal.ca> wrote:
> Specify nbnd for bands.
> For broadening, check the input parameters occupations, smearing, degauss.
>
> Cheers,
> Vahid
>
> Vahid Askarpour
> Department of physics and atmospheric science
> Dalhousie University
> Halifax, NS
> Canada
>
> On Jun 17, 2020, at 8:44 PM, Coralie Khabbaz <khabbaz.coralie at gmail.com>
> wrote:
>
> CAUTION: The Sender of this email is not from within Dalhousie.
> I am performing an SCF calculation (on a tungsten nitride slab that
> contains 114 atoms) that is not converging. I was told that I had to add
> a few empty bands and a broadening. However, I don't know how to do that as
> I am still a beginner. How do I add empty bands and how do I broaden?
> Please help!!
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