Dears QE users
I have a problem when I try to calculate an infrared using the versions 6.6 and
7.0 of QE.
1.- I used pw.x to optimizar the geometry of a arcille (Montmorillonite)
&control
calculation = 'vc-relax',
restart_mode='from_scratch',
prefix='motmo60'
pseudo_dir = '/SCRATCH/RNM363/cisainz/Alex/PAW',
outdir='/SCRATCH/RNM363/cisainz/Alex/QE6/motPAW/Clays/MONT3x2-311',
title = 'LDH',
nstep = 100000
/
&system
ibrav = 0,
nat = 282,
ntyp = 6,
ecutwfc = 100.0,
ecutrho = 400.0
input_dft = 'PBE'
vdw_corr = 'Grimme-D3'
/
&electrons
electron_maxstep = 1000
/
&ions
/
&cell
/
ATOMIC_SPECIES
Mg 24.305 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF
Al 26.982 Al.pbe-nl-kjpaw_psl.1.0.0.UPF
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF
Si 28.086 Si.pbe-nl-kjpaw_psl.1.0.0.UPF
Na 22.990 Na.pbe-spnl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Mg 0.162427467 0.081007340 -0.001860487
Al 0.331623820 0.329825163 0.001915579
Si 0.232971800 0.494306997 0.241808233
Si 0.067606792 0.245193263 0.239931097
Si 0.239738341 0.161850994 0.238155187
Si 0.070619631 0.410288580 0.243124873
O 0.214121280 0.491187686 0.098617050
O 0.047681103 0.249349535 0.095496143
O 0.236939905 0.161455276 0.094996835
O 0.068436525 0.402119752 0.097641078
O 0.059970391 0.094270696 0.097539486
O 0.232640557 0.338142053 0.088620400
O 0.323921833 0.205959158 0.301642239
O 0.153459472 0.457640034 0.303856489
O 0.245732276 0.079405370 0.295024443
O 0.079208705 0.328694915 0.300127868
O 0.155562021 0.202374568 0.285205216
O 0.320259598 0.450974368 0.288678286
Al 0.166778927 0.412379934 0.000193476
Al 0.332802796 0.162017744 -0.000556166
Si 0.102401917 0.492602177 -0.242478402
Si 0.264636945 0.244110970 -0.237091433
Si 0.092930016 0.330189318 -0.239547683
Si 0.266101019 0.080010289 -0.241300090
O 0.117804244 0.487300577 -0.098459589
O 0.284069791 0.246098356 -0.092754210
O 0.095298352 0.338419698 -0.093885822
O 0.268514867 0.091014445 -0.098312699
O 0.265247580 0.400152752 -0.088216638
...
CELL_PARAMETERS angstrom
15.678820583 -0.000905454 0.017319418
0.049759040 18.110558268 -0.000647501
-1.101165276 -0.391550382 11.228981042
K_POINTS automatic
3 2 1 0 0 0
2.- After, i used ph.x:
Normal modes
&inputph
tr2_ph = 1e-15,
prefix = 'motmo60',
amass(1) = 15.999
amass(2) = 1.008
amass(3) = 12.011
amass(4) = 32.065
amass(5) = 14.007
outdir = '/SCRATCH/RNM363/cisainz/Alex/QE6/motPAW/IRs/metho/930472'
epsil = .true.
trans = .true.
asr = .true.
fildyn = 'motmorillonite.dyn'
/
0.0 0.0 0.0
and In the output i have the follow error:
Error in routine phq_readin (1):
The phonon code with DFT-D3 not yet available
thanks for your help
--
Dr. Pérez de la Luz Alexander
Instituto Andaluz de Ciencias de la Tierra (IACT)
CSIC - Universidad de Granada
Av. de las Palmeras, 4.
18100-Armilla, Granada, España
Tel. (0034) 958 23 00 00, ext 190417
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