[QE-users] Monolayer calculation

[imane BEZZAOUI]

  Dear Giovanni

That is my input file for Monolayer I would confirm how it was chosen
K-points in scf calculation
/////
&CONTROL
calculation = 'scf'
etot_conv_thr =3.6000000000d-04
forc_conv_thr =1.0000000000d-04
outdir = './'
prefix = 'Cu-mono'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss =1.4699723600d-02
ecutrho =180
ecutwfc = 30
ibrav = 0
nat = 18
nosym = .true.
ntyp = 1
occupations = 'smearing'
smearing = 'mv'
!nspin=2,
!starting_magnetization(1)=0.3
!starting_magnetization(2)=0.6
/
&ELECTRONS
conv_thr =7.2000000000d-09
electron_maxstep = 80
mixing_beta =4.0000000000d-01
/
ATOMIC_SPECIES
Cu     63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
!Fe   55.847   Fe.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
!Fe  0.5000000000  0.3888888955  0.5724277069
Cu 0.0000000000  0.2222222239  0.4325449168
Cu 0.0000000000   0.8888888955   0.4325449168
Cu  0.3333333433   0.2222222239   0.4325449168
Cu  0.3333333433  0.5555555821  0.4325449168
Cu  0.3333333433  0.8888888955  0.4325449168
Cu  0.6666666865  0.2222222239 0.4325449168
Cu  0.6666666865  0.5555555821  0.4325449168
Cu  0.6666666865  0.8888888955  0.4325449168
Cu  0.1666666716  0.0555555559  0.4325449168
Cu  0.1666666716  0.3888888955  0.4325449168
Cu  0.1666666716  0.7222222090  0.4325449168
Cu  0.5000000000  0.0555555559  0.4325449168
Cu  0.5000000000  0.3888888955  0.4325449168
Cu  0.5000000000  0.7222222090  0.4325449168
Cu  0.8333333135  0.0555555559  0.4325449168
Cu  0.8333333135  0.3888888955  0.4325449168
Cu  0.8333333135  0.7222222090 0.4325449168
Cu  0.0000000000   0.5555555821 0.4325449168
K_POINTS automatic
4 4 1 0 0 0
CELL_PARAMETERS angstrom
6.7882251740  0.0000000000  0.0000000000
0.0000000000  11.7575511932  0.0000000000
0.0000000000  0.0000000000  8.5425634384
//
*-----------------------*
*Imane BEZZAOUI PhD Student*
*-----------------------*
*Laboratory of Industrial Engineering and Seismic Engineering.*
*National School of Applied Science. *
*University Mohamed First Oujda, Morocco.*
*-----------------------*
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