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<body class='hmmessage'><div dir='ltr'>I'd like to calculate phonon frequencies of compound InAs on the
Wurtzite structure, using the input files that i pasted below, the Scf
calculation was done normally, however phonons calculation crashes and
display me this error message on the output file.<br>
<br>
<br>
This q-mesh breaks symmetry!<br>
Try to choose different nq1, nq2, nq3<br>
You can also continue by setting search_sym=.false.<br>
but be careful because q2r will not work<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine q_points (1):<br>
q-mesh breaks symmetry<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
When i took (nq1, nq2, nq3)=(4 4 4) it worked, but according to my knowledge when we are on the wurtzite structure nq1=nq2≠nq3. I'd like also to understand how to choose (nq1, nq2, nq3).<font face="sans-serif"> I really appreciate if anyone can help me to find out the problems.<br>
<br>
input files:<br>
&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
tstress = .true.<br>
tprnfor = .true.<br>
prefix='InAs2h',<br>
pseudo_dir = '/home/InAs.lda/Pseudo',<br>
outdir='/home/InAs.lda/Temp'<br>
/<br>
&system<br>
ibrav= 4, celldm(1) =8.00,celldm(3) =1.633, nat= 4, ntyp= 2,<br>
ecutwfc =60.0,<br>
/<br>
&electrons<br>
diagonalization='david'<br>
conv_thr =1.0e-7<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
In 114.818 In.PZ.UPF<br>
As 74.9216 As.PZ.UPF<br>
ATOMIC_POSITIONS crystal<br>
In 0.00000000 0.00000000 0.00000000<br>
In 0.33333333 0.66666667 0.50000000<br>
As 0.00000000 0.00000000 0.37500000<br>
As 0.33333333 0.66666667 0.87500000<br>
<br>
K_POINTS (automatic)<br>
4 4 3 1 1 1<br>
<br>
phonons of InAs<br>
&inputph<br>
tr2_ph=1.0d-14,<br>
prefix='InAs',<br>
ldisp=.true.,<br>
nq1=4, nq2=4, nq3=3<br>
amass(1)=114.818,<br>
amass(2)=74.9216,<br>
outdir='/home/InAs.lda/Temp/',<br>
fildyn='InAs.dyn',<br>
/<br>
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