Dear experts and developers,
I am calculating the phonon DOS of several large cells (30~90 atoms per
unit cell). I found the calculation took too much time and if there is
anything wrong, I need to wait at least I got some results. Could you
give me some advice on how to speed up the calculation? Also, I found
for most cases, the phonon calculation can not reach the convergence.
One of my scf input and ph input is like this:
&CONTROL
title = 'Mg2Zn11',
prefix = 'Mg2Zn11',
calculation = 'vc-relax',
restart_mode = 'from_scratch',
pseudo_dir = '../',
outdir = './tmp',
forc_conv_thr = 1d-5,
nstep = 300,
/
&SYSTEM
ecutwfc = 80.0,
ibrav = 1,
celldm(1) = 16.1581354,
nat = 39,
ntyp = 2,
occupations = 'smearing',
smearing = 'gaussian',
degauss = 0.011,
use_all_frac = .true.
/
&ELECTRONS
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Mg 24.305 Mg.pbe-spnl-rrkjus_psl.1.0.0.UPF
Zn 65.409 Zn.pbe-dnl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Mg 0.302470 0.000000 0.500000
Mg 0.500000 0.302470 0.000000
Mg 0.000000 0.500000 0.302470
Mg 0.500000 0.697530 0.000000
Mg 0.000000 0.500000 0.697530
Mg 0.697530 0.000000 0.500000
Zn 0.500000 0.500000 0.500000
Zn 0.229963 0.000000 0.000000
Zn 0.000000 0.229963 0.000000
Zn 0.000000 0.000000 0.229963
Zn 0.000000 0.770037 0.000000
Zn 0.000000 0.000000 0.770037
Zn 0.770037 0.000000 0.000000
Zn 0.159837 0.500000 0.000000
Zn 0.000000 0.159837 0.500000
Zn 0.500000 0.000000 0.159837
Zn 0.000000 0.840163 0.500000
Zn 0.500000 0.000000 0.840163
Zn 0.840163 0.500000 0.000000
Zn 0.218205 0.218205 0.218205
Zn 0.781795 0.781795 0.218205
Zn 0.218205 0.781795 0.781795
Zn 0.218205 0.781795 0.781795
Zn 0.781795 0.218205 0.781795
Zn 0.781795 0.781795 0.781795
Zn 0.218205 0.218205 0.781795
Zn 0.781795 0.218205 0.218205
Zn 0.218205 0.781795 0.218205
Zn 0.500000 0.235252 0.341765
Zn 0.341765 0.500000 0.235252
Zn 0.235252 0.341765 0.500000
Zn 0.764748 0.658235 0.500000
Zn 0.341765 0.500000 0.764748
Zn 0.764748 0.341765 0.500000
Zn 0.658235 0.500000 0.235252
Zn 0.658235 0.500000 0.764748
Zn 0.235252 0.658235 0.500000
Zn 0.500000 0.764748 0.658235
Zn 0.500000 0.235252 0.658235
Zn 0.500000 0.764748 0.341765
K_POINTS automatic
8 8 8 1 1 1
&inputph
tr2_ph=1.0d-16,
prefix='Mg2Zn11',
amass(1)= 24.305,
amass(1)= 65.409,
outdir='./tmp',
fildyn='Mg2Zn11.dyn',
ldisp=.true.,
nq1=4, nq2=4, nq3=4,
/
Regards,
Sha Liu
IMDEA Materials Institute
C/Eric Kandel 2, Getafe 28906-Madrid, Spain
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