<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><P>Dear all user</P><P>I feel problem to calculate electron-phonon interaction with q-points.How can I choose the q-point mesh?The elph.output result is giving the error messegs as q- is not a vector in the dense grid.My scf,scf.fit and elph.in input files are given below and the last page of elph.out output also given.At first I run the scf.in and then scf.fit.in and finally elph.in.My sample is a superhard material.</P><P></P><P>scf input:</P><P> &control<BR> prefix='BC5'<BR> restart_mode='from_scratch',<BR> calculation = 'scf'<BR> pseudo_dir = '/Thesis2007/espresso-3.1.1/pseudo'<BR> outdir='/Thesis2007/temp'<BR> tprnfor=.true.<BR> tstress = .true.<BR> /<BR> &system <BR> ibrav= 4, celldm(1)=4.825803501, celldm(3)=2.5056, nat=6, ntyp= 2,<BR> ecutwfc =35.0, ecutrho=150.0,<BR> occupations='smearing',
smearing='m-v',degauss =0.01,<BR> /<BR> &electrons<BR> diagonalization= 'cg' ,<BR> mixing_mode = 'plain'<BR> mixing_beta = 0.7<BR> conv_thr = 1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR>B 10.81000 B.pw91-n-van_ak.UPF <BR>C 12.0107 C.pw91-van_ak.UPF<BR>ATOMIC_POSITIONS {crystal}<BR> B 0.000000000 0.000000000 0.007000000 <BR> C 0.000000000 0.000000000 0.259200000 <BR> C 0.333333300 -0.333333300 0.338600000<BR> C 0.333333300 -0.333333300 0.581600000<BR> C 0.666666667 -0.666666667 0.664600000<BR> C 0.666666667 -0.666666667 0.899900000 <BR> K_POINTS automatic <BR> 9 9 4 0 0 0<BR><BR>scf.fit input:<BR></P><P> &control<BR> calculation ='scf'<BR> restart_mode='from_scratch',<BR> prefix='BC5'<BR> pseudo_dir = '/Thesis2007/espresso-3.1.1/pseudo'<BR> outdir='/Thesis2007/temp'<BR> /<BR> &system <BR> ibrav= 4,
a=2.5537, c=6.3985, nat=6, ntyp= 2,<BR> ecutwfc =35.0, ecutrho=150.0,<BR> occupations='smearing', smearing='methfessel-paxton', degauss=0.01,<BR> la2F = .true., <BR> /<BR> &electrons<BR> mixing_beta = 0.7<BR> conv_thr = 1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR>B 10.81000 B.pw91-n-van_ak.UPF <BR>C 12.0107 C.pw91-van_ak.UPF<BR>ATOMIC_POSITIONS {crystal}<BR> B 0.000000000 0.000000000 0.007000000 <BR> C 0.000000000 0.000000000 0.259200000 <BR> C 0.333333300 -0.333333300 0.338600000<BR> C 0.333333300 -0.333333300 0.581600000<BR> C 0.666666667 -0.666666667 0.664600000<BR> C 0.666666667 -0.666666667 0.899900000 <BR>K_POINTS automatic <BR>11 11 4 0 0 0<BR><BR><BR>elph. input:<BR></P><P> Electron-phonon coefficients for BC5<BR> &inputph<BR> tr2_ph=1.0d-10,<BR> prefix='BC5',<BR> fildvscf='BC5dv',<BR> amass(1)=10.810,<BR>
amass(2)=12.0107<BR> outdir='/Thesis2007/temp'<BR> fildyn='BC5.dyn',<BR> elph=.true.,<BR> trans=.true.,<BR> ldisp=.true.<BR> nq1=2, nq2=2, nq3=3,<BR> /</P><P>Last page of elph. output:</P><P> Convergence has been achieved <BR> <BR> Number of q in the star = 1<BR> List of q in the star:<BR> 1 0.000000000 0.000000000 0.133036389<BR> In addition there is the -q list: <BR> 1 0.000000000 0.000000000-0.133036389<BR><BR> Diagonalizing the dynamical matrix<BR><BR> q = ( 0.000000000 0.000000000 0.133036389 ) <BR><BR> **************************************************************************<BR> omega( 1) = 5.505487 [THz] = 183.644514 [cm-1]<BR> omega( 2) = 5.505487 [THz] = 183.644514 [cm-1]<BR> omega( 3) = 8.997032 [THz] = 300.110679 [cm-1]<BR> omega( 4) = 10.179023 [THz] = 339.537920 [cm-1]<BR> omega( 5) =
10.179023 [THz] = 339.537920 [cm-1]<BR> omega( 6) = 15.641133 [THz] = 521.735520 [cm-1]<BR> omega( 7) = 15.641133 [THz] = 521.735520 [cm-1]<BR> omega( 8) = 17.156151 [THz] = 572.271403 [cm-1]<BR> omega( 9) = 22.199800 [THz] = 740.510529 [cm-1]<BR> omega(10) = 22.199800 [THz] = 740.510529 [cm-1]<BR> omega(11) = 26.623991 [THz] = 888.086643 [cm-1]<BR> omega(12) = 29.688222 [THz] = 990.299072 [cm-1]<BR> omega(13) = 30.654823 [THz] = 1022.541636 [cm-1]<BR> omega(14) = 30.654823 [THz] = 1022.541636 [cm-1]<BR> omega(15) = 32.111991 [THz] = 1071.147834 [cm-1]<BR> omega(16) = 32.111991 [THz] = 1071.147834 [cm-1]<BR> omega(17) = 32.709423 [THz] = 1091.076164 [cm-1]<BR> omega(18) = 34.735445 [THz] = 1158.657439
[cm-1]<BR> **************************************************************************<BR> electron-phonon interaction ...<BR><BR><BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> from elphsum : error # 3<BR> q is not a vector in the dense grid<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><BR> stopping ...<BR><BR><BR><BR><BR></P></td></tr></table><br>
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