- #1
Alessandroocj
- 1
- 0
Hello my dear fellows, how're you doing? I'm trying to learn how to use Quantum Espresso, and in order to do this, I'm trying to simulate a hexagonal boron phosphide primary cell. At the end of the simulation, the structure seems to be fine, but sometimes the distance of the atoms are too short, and the Fermi level seems to be wrong in all my attempts to solve the problem. I've already tried many different configurations. Could someone gently check my input to see if everything is OK? =)
Here is my input for the variable-cell relaxation
!===========================================================
!
! Quantum Espresso calculation - h-Boron Phosphide
! Variable-cell relaxation
!===========================================================
&CONTROL
calculation='vc-relax'
title='h-bp'
prefix='h-bp'
verbosity='high'
restart_mode='from_scratch'
!nstep=1000
!iprint=1
outdir='./results'
pseudo_dir='./'
!tstress=.true.
forc_conv_thr=1.0d-5
etot_conv_thr=1.0d-6
/
&SYSTEM
ibrav = 0, !lattice is specified below
nat = 2,
ntyp = 2,
ecutwfc = 100.0 ,
ecutrho = 700.0 ,
input_DFT = 'PBE' ,
!occupations = 'smearing',
!degauss = 1.0d-4 ,
!smearing ='marzari-vanderbilt' ,
lspinorb=.true.
noncolin=.true.
/
&ELECTRONS
electron_maxstep = 500,
conv_thr = 1.0d-10,
mixing_mode = 'plain',
mixing_beta = 0.7d0,
diagonalization = 'cg',
/
&IONS
ion_dynamics='bfgs'
upscale=20.0
/
&CELL
! press_conv_thr = 0.5D0
! press = 0.D0
! cell_dynamics = bfgs,
! cell_dofree = '2Dxy'
cell_factor = 3.0D0
/
ATOMIC_SPECIES
B 10.810 B.rel-pbe-n-kjpaw_psl.0.1.UPF
P 30.974 P.rel-pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
2.1300000 1.2300000 0.0000000
2.1300000 -1.2300000 0.0000000
0.0000000 0.0000000 6.0000000
ATOMIC_POSITIONS (angstrom)
B 0.000000000 0.000000000 3.000000000
P 1.300000000 0.000000000 3.000000000
K_POINTS automatic
12 12 1 0 0 0
Here is my input for the variable-cell relaxation
!===========================================================
!
! Quantum Espresso calculation - h-Boron Phosphide
! Variable-cell relaxation
!===========================================================
&CONTROL
calculation='vc-relax'
title='h-bp'
prefix='h-bp'
verbosity='high'
restart_mode='from_scratch'
!nstep=1000
!iprint=1
outdir='./results'
pseudo_dir='./'
!tstress=.true.
forc_conv_thr=1.0d-5
etot_conv_thr=1.0d-6
/
&SYSTEM
ibrav = 0, !lattice is specified below
nat = 2,
ntyp = 2,
ecutwfc = 100.0 ,
ecutrho = 700.0 ,
input_DFT = 'PBE' ,
!occupations = 'smearing',
!degauss = 1.0d-4 ,
!smearing ='marzari-vanderbilt' ,
lspinorb=.true.
noncolin=.true.
/
&ELECTRONS
electron_maxstep = 500,
conv_thr = 1.0d-10,
mixing_mode = 'plain',
mixing_beta = 0.7d0,
diagonalization = 'cg',
/
&IONS
ion_dynamics='bfgs'
upscale=20.0
/
&CELL
! press_conv_thr = 0.5D0
! press = 0.D0
! cell_dynamics = bfgs,
! cell_dofree = '2Dxy'
cell_factor = 3.0D0
/
ATOMIC_SPECIES
B 10.810 B.rel-pbe-n-kjpaw_psl.0.1.UPF
P 30.974 P.rel-pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
2.1300000 1.2300000 0.0000000
2.1300000 -1.2300000 0.0000000
0.0000000 0.0000000 6.0000000
ATOMIC_POSITIONS (angstrom)
B 0.000000000 0.000000000 3.000000000
P 1.300000000 0.000000000 3.000000000
K_POINTS automatic
12 12 1 0 0 0