Dear Seyed Mojtaba Rezaei Sani,
I would assume the Cu-HTH-pseudo potential to require a cut-off energy
higher than 100 Ry, they are quite hard ones. If you are able to use the
PAW method, you can find the data sets for example in the PSlibrary of
Andrea Dal Corso, http://qe-forge.org/gf/project/pslibrary/ .
Greetings from Trieste,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sun, 25 Jan 2015, Seyed Mojtaba Rezaei Sani wrote:
Dear all
I was performing an optimizing calculation for the kinetic energy cutoff of
wavefunctions expansion for Cu3N compound with a cubic structure using
QE v.5.1.
Results don't show any convergence neither in total energies nor in differences.
Here is the table for the calculation result
25.out:! total energy = -224.54499924 Ry
30.out:! total energy = -231.56190061 Ry
35.out:! total energy = -239.33860506 Ry
40.out:! total energy = -247.75926085 Ry
45.out:! total energy = -256.35103303 Ry
50.out:! total energy = -264.81580643 Ry
55.out:! total energy = -272.59279950 Ry
60.out:! total energy = -279.38896704 Ry
I chose these PPs:
Cu.pbe-d-hgh.UPF
N.pbe-hgh.UPF
and this an input file:
&CONTROL
calculation = 'scf'
verbosity = 'high'
restart_mode = 'from_scratch'
wf_collect = .TRUE.
nstep = 100
tstress = .TRUE.
tprnfor = .TRUE.
outdir = './tmp'
prefix = 'Cu3N'
etot_conv_thr = 0.0001
forc_conv_thr = 0.0001
pseudo_dir = '/home/rezaei/work/cu_pnictide/pseudo'
/
&SYSTEM
ibrav = 1
celldm(1) = 7.217
nat = 4
ntyp = 2
ecutwfc = 25
ecutrho = 100.0
occupations = 'smearing'
degauss = 0.02D0
smearing = 'mv'
/
&ELECTRONS
electron_maxstep = 100
conv_thr = 1.0d-6
mixing_mode = 'TF'
mixing_beta = 0.7D0
diagonalization = 'cg'
/
ATOMIC_SPECIES
Cu 63.5460 Cu.pbe-d-hgh.UPF
N 14.0067 N.pbe-hgh.UPF
ATOMIC_POSITIONS {alat}
N 0.000000000 0.000000000 0.000000000
Cu 0.000000000 0.500000000 0.000000000
Cu 0.500000000 0.000000000 0.000000000
Cu 0.000000000 0.000000000 0.500000000
K_POINTS {automatic}
10 10 10 1 1 1
I appreciate any help in advance.
Best regards,
--
Seyed Mojtaba Rezaei Sani
Institute for Research in Fundamental Sciences (IPM)
School of Nano-Science
Shahid Farbin Alley
Shahid Lavasani st
P.O. Box 19395-5531
Tehran, Iran
Tel: +98 21 2310 (3069)
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