<pre><tt><tt>>Dear all,<br>>I have a problem in calculation force constant with q2r.x.<br>>Here are my input files of pw.x ph.x q2r.x. I am so sad. Please tell<br> me the reasons . I need your help, anybody. Thank you.<br>+++++++++++++++++++++++++++++++scf.in<br>&CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir='/home/user/ecnuphyk/SUN/tmp/tmp-p1/' ,<br> pseudo_dir = '/home/user/ecnuphyk/SUN/pseudo/' ,<br> prefix='alh3' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> etot_conv_thr = 1.0E-5 ,<br> forc_conv_thr = 1.0D-4 ,<br> /<br> &SYSTEM<br> ibrav = 0 ,<br> celldm(1) = 1.889725988578923203102406997093 ,<br> nat = 16 ,<br> ntyp = 2 ,<br> nspin = 1<br> ecutwfc = 44.0982 ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0d-7 ,<br> mixing_beta =
0.7 ,<br> /<br>CELL_PARAMETERS (alat)<br>...<br>ATOMIC_SPECIES<br>...<br>ATOMIC_POSITIONS {crystal}<br>...<br>K_POINTS automatic<br> 4 4 3 0 0 0<br>++++++++++++++++++++++++++++ph.in<br>&inputph<br> tr2_ph=1.0d-12,<br> prefix='alh3',<br> ldisp=.true.,<br> nq1=4, nq2=4, nq3=3<br> epsil=.true. ,<br> amass(1)=26.98,<br> amass(2)=1.0,<br> outdir= '/home/user/ecnuphyk/SUN/tmp/tmp-p1/' ,<br> fildyn='alh3.dyn',<br> /<br>+++++++++++++++++++++++++++++q2r.in<br> &input<br> fildyn='alh3.dyn', zasr='simple', flfrc='alh3444.fc'<br> /<br>++++++++++++++++++++++++++++q2r.in.out (The error )<br> reading grid info from file alh3.dyn0<br> reading force constants from file alh3.dyn1<br> macroscopic fields = T<br> 4.51585 0.00000 -0.08800<br> 0.00000 4.37104 0.00000<br> -0.08800 0.00000 4.43104<br> na= 1<br> 2.74722 -0.27565 -0.08418<br> 0.24590 2.66281 0.41340<br> -0.11507 -0.40383 2.71996<br> na= 2<br> 2.74722
0.27565 -0.08418<br> -0.32097 2.64842 -0.40555<br> -0.11506 0.40383 2.71996<br> na= 3<br> 2.74722 -0.27565 -0.08418<br> 0.24590 2.66281 0.41340<br> -0.11507 -0.40383 2.71996<br> na= 4<br> 2.74722 0.27565 -0.08418<br> -0.32097 2.64842 -0.40555<br> -0.11507 0.40383 2.71996<br> na= 5<br> -0.62424 0.00001 0.05784<br> -0.00008 -0.63566 -0.00071<br> 0.06224 -0.00088 -1.42838<br> na= 6<br> -1.06619 -0.39916 0.01343<br> -0.40231 -0.99561 0.02342<br> 0.01086 0.02141 -0.62960<br> na= 7<br> -1.06619 0.39915 0.01342<br> 0.40230 -0.99561 -0.02341<br> 0.01086 -0.02142 -0.62960<br> na= 8<br> -0.62424 -0.00002 0.05784<br> 0.00007 -0.63566 0.00072<br> 0.06224 0.00091 -1.42838<br> na= 9<br> -1.06613 0.39958 0.01388<br> 0.40245 -0.99702 -0.02390<br> 0.01136 -0.02197 -0.62981<br> na=
10<br> -1.06613 -0.39958 0.01389<br> -0.40245 -0.99702 0.02391<br> 0.01136 0.02197 -0.62981<br> na= 11<br> -0.62425 0.00002 0.05784<br> -0.00007 -0.63567 -0.00072<br> 0.06224 -0.00091 -1.42827<br> na= 12<br> -1.06613 0.39959 0.01389<br> 0.40248 -0.99704 -0.02391<br> 0.01135 -0.02197 -0.62985<br> na= 13<br> -1.06613 -0.39959 0.01388<br> -0.40247 -0.99704 0.02390<br> 0.01136 0.02198 -0.62985<br> na= 14<br> -1.06619 -0.39916 0.01342<br> -0.40233 -0.99564 0.02341<br> 0.01085 0.02143 -0.62963<br> na= 15<br> -1.06619 0.39916 0.01343<br> 0.40233 -0.99563 -0.02342<br> 0.01085 -0.02142 -0.62963<br> na= 16<br> -0.62425 -0.00001 0.05784<br> 0.00008 -0.63567 0.00071<br> 0.06223 0.00088 -1.42827<br> nqs= 1<br> q= 0.00000000 0.00000000 0.00000000<br> reading force constants from file alh3.dyn2<br> nqs=
2<br> q= 0.00095372 0.00000000 0.05148507<br> 1 1 1<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from init : error # 1<br> nc already filled: wrong q grid or wrong nr<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br>>************************************************************************</tt></tt></pre><BR><BR><p>
<hr size=1><a href="https://member.cn.yahoo.com/cnreg/reginfo.html?id=89034" target=blank>ÑÅ»¢ÓÊÏ䣬ÖÕÉú»ï°é£¡</a>