[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 = 10
 /
 &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
O0.214121280   0.491187686   0.098617050
O0.047681103   0.249349535   0.095496143
O0.236939905   0.161455276   0.094996835
O0.068436525   0.402119752   0.097641078
O0.059970391   0.094270696   0.097539486
O0.232640557   0.338142053   0.088620400
O0.323921833   0.205959158   0.301642239
O0.153459472   0.457640034   0.303856489
O0.245732276   0.079405370   0.295024443
O0.079208705   0.328694915   0.300127868
O0.155562021   0.202374568   0.285205216
O0.320259598   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
O0.117804244   0.487300577  -0.098459589
O0.284069791   0.246098356  -0.092754210
O0.095298352   0.338419698  -0.093885822
O0.268514867   0.091014445  -0.098312699
O0.265247580   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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Re: [QE-users] Error in ph.x

[Paolo Giannozzi]

On Thu, Mar 17, 2022 at 8:12 AM alexander de la Luz 
wrote:

Error in routine phq_readin (1):

The phonon code with DFT-D3 not yet available


looks perfectly clear to me.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[QE-users] IR calculation for oriented single crystal

[Zack Gainsforth]

Hi All,

I have set up a calculation using pw.x -> ph.x -> dynmat.x successfully and 
plotted myself an IR spectrum.  The match to the experimental spectrum is good. 
 However, this is an IR spectrum assuming a powder where the photons are 
exciting all the modes.  I’d now like to calculate the spectrum for a single 
crystal and specify the electric vector of the photon relative to the crystal.  
It should preferentially excite certain modes.

Is there a straightforward way to do this using ph.x + dynmat.x?  Or perhaps a 
way to read/print the dipole vectors for each mode so I can dot it with my 
photon’s e-field?  Or another way of thinking about this which is more 
efficient?  (Maybe I missed something in the documentation!)

Thanks,

Zack

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