>Dear all,<br>>I set 5 5 5 1 1 1 in K_POINTS {automatic} and nq1=3, nq2=2, nq3=2 in &inputph,then I got a series of al.dyn...,after that I calculate <br>>force constants with q2r.x,and the errors appeared in q2r.in.out. <br>><br>>If set 5 5 5 1 1 1 inK_POINTS {automatic} and nq1=3, nq2=3, nq3=3 in &inputph everything is OK, so can anyone tell me the reasons?<br>><br>>Thank you so much.<br>><br>>&control<br>> calculation='scf'<br>> restart_mode='from_scratch',<br>> tstress = .true.<br>> tprnfor = .true.<br>> prefix='al',<br>> etot_conv_thr = 1.0E-6 ,<br>> forc_conv_thr = 1.0D-5 ,<br>> pseudo_dir = '/home/user/ecnuphyk/SUN/pseudo/',<br>> outdir='/home/user/ecnuphyk/SUN/tmp/tmp4/'<br>> /<br>>
&system<br>> ibrav= 2, celldm(1) =7.6197064734844, nat= 1, ntyp= 1,<br>> ecutwfc =25.0,<br> > occupations='smearing', smearing='methfessel-paxton', degauss=0.005,<br>> /<br>> &electrons<br>> conv_thr = 1.0d-8<br>> mixing_beta = 0.7<br>> /<br>>ATOMIC_SPECIES<br>> Al 26.98 Al.pw91-n-van.UPF<br>>ATOMIC_POSITIONS<br>> Al 0.00 0.00 0.00<br>>K_POINTS {automatic}<br>> 5 5 5 1 1 1<br>>*************************************************<br>>phonons of Al<br>> &inputph<br> > tr2_ph=1.0d-14,<br>> prefix='al',<br>> ldisp=.true.,<br>> trans=.true.,<br>> nq1=3, nq2=2, nq3=2 ,<br>> amass(1)=26.98,<br>> outdir='/home/user/ecnuphyk/SUN/tmp/tmp4/',<br>> fildyn='al.dyn',<br>>
/<br>>*********************************************************<br>>[ecnuphyk@access001 a]$ more q2r.in.out<br>> reading grid info from file al.dyn0<br>> reading force constants from file al.dyn1<br>> Dielectric Tensor not found<br>> nqs= 1<br>> q= 0.00000000 0.00000000 0.00000000<br>> reading force constants from file al.dyn2<br> > nqs= 4<br>> q= 0.50000000 -0.50000000 0.50000000<br>> q= -0.50000000 0.50000000 0.50000000<br>><br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> from init : error # 1<br>> q not allowed<br>>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>><br>> stopping ...<br>>*******************************************************<BR><BR><p> 
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