[QE-users] I don't know how to add empty bands and broaden my super cell
Vahid Askarpour
vh261281 at dal.ca
Thu Jun 18 02:36:45 CEST 2020
If you have say 20 filled bands, then set nbnd=24. This will set 4 empty bands+the 20 filled bands. The tag is “nbnd" not “nbd”.
The “degauss” tag is explained in the QE online manual. It is the broadening for BZ integration. The default is zero, which is what you have. Try some small value such as degauss=0.005 (in Ry) or higher. For better understanding of degauss and how to set it, see the following link:http://theossrv1.epfl.ch/Main/ElectronicTemperature.
Cheers,
Vahid
On Jun 17, 2020, at 9:25 PM, Coralie Khabbaz <khabbaz.coralie at gmail.com<mailto:khabbaz.coralie at gmail.com>> wrote:
CAUTION: The Sender of this email is not from within Dalhousie.
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<mailto: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<mailto: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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