[QE-users] Error in ph.x

[alexander de la Luz]

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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