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<p>Dear all,</p>
<p><br>
</p>
<p>I am trying to use thermo_pw in order to calculate the elastic constants of several systems. As far as I have understood I cannot use ibrav = 0 and CELL_PARAMETERS, for this type of calculation, if I am not wrong. For this reason, I wanted to ask if the
triclinic option (14) is supported instead (for the calculation of elastic constants).
<br>
</p>
<p><br>
</p>
<p>In addition, trying to run a simulation with ibrav=6 or 7 or 8 I get the following error and warning:<br>
</p>
<p><span>Error in routine set_elastic_cons_work (1):</span></p>
<p><span>Laue class not available</span></p>
<span></span><br>
<span></span>
<p><span></p>
<div> D_4h(4/mmm) is incompatible with the simple orthorhombic Bravais lattice<br>
It is compatible with the<br>
tetragonal Bravais lattice; ibrav= 6<br>
centered tetragonal Bravais lattice; ibrav= 7<br>
<br>
</div>
</span>
<p></p>
<p>Please find the input below:</p>
<p></p>
<div>&CONTROL<br>
calculation = "scf"<br>
title = 'relax initial/final state in vacancy diff'<br>
prefix = 'VCRELAX',<br>
restart_mode = 'from_scratch',<br>
pseudo_dir = '/users/PP'<br>
outdir = './'<br>
! max_seconds = 80000<br>
wf_collect = .true.,<br>
nstep = 1000<br>
/<br>
&SYSTEM<br>
ibrav = 8,<br>
nat = 60<br>
ntyp = 3,<br>
ecutwfc = 40 ,<br>
ecutrho = 280 ,<br>
celldm(1) = 36.22823519553842345931<br>
celldm(2) = 0.6666829499<br>
celldm(3) = 0.6666829499<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.d-8<br>
/<br>
&IONS<br>
/<br>
&CELL<br>
/<br>
<br>
<br>
ATOMIC_SPECIES<br>
Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF<br>
I 126.904 I.pbe-n-rrkjus_psl.0.2.UPF<br>
Cs 132.905 cs_pbe_v1.uspp.F.UPF<br>
<br>
K_POINTS automatic<br>
2 4 4 1 1 1<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
<div>Cs 0.166666642 0.250000000 0.250000000<br>
Cs 0.500000000 0.249999970 0.249999970<br>
Cs 0.833333373 0.250000000 0.250000000<br>
Cs 0.166666642 0.750000000 0.250000000<br>
Cs 0.500000000 0.750000000 0.249999970<br>
Cs 0.833333373 0.750000000 0.250000000<br>
Cs 0.166666642 0.250000000 0.750000000<br>
Cs 0.500000000 0.249999970 0.750000000<br>
Cs 0.833333373 0.250000000 0.750000000<br>
Cs 0.166666642 0.750000000 0.750000000<br>
Cs 0.500000000 0.750000000 0.750000000<br>
Cs 0.833333373 0.750000000 0.750000000<br>
<div>Pb 0.000000000 0.000000000 0.000000000<br>
Pb 0.333333135 0.000000000 0.000000000<br>
Pb 0.666666865 0.000000000 0.000000000<br>
Pb 0.000000000 0.500000000 0.000000000<br>
Pb 0.333333194 0.500000000 0.000000000<br>
Pb 0.666666806 0.500000000 0.000000000<br>
Pb 0.000000000 0.000000000 0.500000000<br>
Pb 0.333333194 0.000000000 0.500000000<br>
Pb 0.666666806 0.000000000 0.500000000<br>
Pb 0.000000000 0.500000000 0.500000000<br>
Pb 0.333333105 0.500000000 0.500000000<br>
Pb 0.666666925 0.500000000 0.500000000<br>
<div>I 0.166666538 0.000000000 0.000000000<br>
I 0.000000000 0.250000358 0.000000000<br>
I 0.000000000 0.000000000 0.250000358<br>
I 0.500000000 0.000000000 0.000000000<br>
I 0.333333582 0.250000268 0.000000000<br>
I 0.333333582 0.000000000 0.250000268<br>
I 0.833333433 0.000000000 0.000000000<br>
I 0.666666389 0.250000268 0.000000000<br>
I 0.666666389 0.000000000 0.250000268<br>
I 0.166666448 0.500000000 0.000000000<br>
I 0.000000000 0.749999642 0.000000000<br>
I 0.000000000 0.500000000 0.250000209<br>
I 0.500000000 0.500000000 0.000000000<br>
I 0.333333582 0.749999702 0.000000000<br>
I 0.333333582 0.500000000 0.250000358<br>
I 0.833333552 0.500000000 0.000000000<br>
I 0.666666389 0.749999702 0.000000000<br>
I 0.666666389 0.500000000 0.250000358<br>
I 0.166666448 0.000000000 0.500000000<br>
I 0.000000000 0.250000209 0.500000000<br>
I 0.000000000 0.000000000 0.749999642<br>
I 0.500000000 0.000000000 0.500000000<br>
I 0.333333582 0.250000358 0.500000000<br>
I 0.333333582 0.000000000 0.749999702<br>
I 0.833333552 0.000000000 0.500000000<br>
I 0.666666389 0.250000358 0.500000000<br>
I 0.666666389 0.000000000 0.749999702<br>
I 0.166666567 0.500000000 0.500000000<br>
I 0.000000000 0.749999821 0.500000000<br>
I 0.000000000 0.500000000 0.749999821<br>
I 0.500000000 0.500000000 0.500000000<br>
I 0.333333582 0.749999642 0.500000000<br>
I 0.333333582 0.500000000 0.749999642<br>
I 0.833333433 0.500000000 0.500000000<br>
I 0.666666389 0.749999642 0.500000000<br>
I 0.666666389 0.500000000 0.749999642<br>
</div>
<div><br>
</div>
Thank you very much in advance.</div>
<div><br>
</div>
<div>Sincerely yours</div>
<div><br>
</div>
<div>Ariadni Boziki, PhD</div>
<div>Ecole Polytechnique Federale de Lausanne<br>
</div>
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