<div dir="ltr">Dear all,<br><br>I have been trying to perform an electron-phonon calculation for a hexagonal structure but the calculation crashes at second point on a 2x2x2 q-mesh in the elphon subroutine with the error "cannot remap grid on k-point list" do n=1,nkh<br>
<br> do nk=1,nkBZ<br> if (eqBZ(nk) == n) go to 20<br> end do<br> ! this failure of the algorithm may indicate that the displaced grid<br> ! (with k1,k2,k3.ne.0) does not have the full symmetry of the lattice<br>
call errore('lint','cannot remap grid on k-point list',n)<br>20 continue<br> end do<br><br>The problem is that the code finds more irreducible k-points than there should be. In this example k(27) is the same as k(25) and k(29) is the same as k(9). So, the correct number of k points should be 26 not 30.<br>
<br> number of k points= 30 gaussian broad. (Ry)= 0.0050 ngauss = 1<br> cart. coord. in units 2pi/a_0<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500<br>
k( 2) = ( 0.0000000 0.0000000 -0.3048780), wk = 0.0000000<br> k( 3) = ( 0.0000000 0.0000000 0.1524390), wk = 0.0625000<br> k( 4) = ( 0.0000000 0.0000000 -0.1524390), wk = 0.0000000<br>
k( 5) = ( 0.0000000 0.0000000 -0.3048780), wk = 0.0312500<br> k( 6) = ( 0.0000000 0.0000000 -0.6097561), wk = 0.0000000<br> k( 7) = ( 0.0000000 0.2886751 0.0000000), wk = 0.1875000<br>
k( 8) = ( 0.0000000 0.2886751 -0.3048780), wk = 0.0000000<br> k( 9) = ( 0.0000000 0.2886751 0.1524390), wk = 0.0937500<br> k( 10) = ( 0.0000000 0.2886751 -0.1524390), wk = 0.0000000<br>
k( 11) = ( 0.0000000 0.2886751 -0.3048780), wk = 0.1875000<br> k( 12) = ( 0.0000000 0.2886751 -0.6097561), wk = 0.0000000<br> k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0937500<br>
k( 14) = ( 0.0000000 -0.5773503 -0.3048780), wk = 0.0000000<br> k( 15) = ( 0.0000000 -0.5773503 0.1524390), wk = 0.1875000<br> k( 16) = ( 0.0000000 -0.5773503 -0.1524390), wk = 0.0000000<br>
k( 17) = ( 0.0000000 -0.5773503 -0.3048780), wk = 0.0937500<br> k( 18) = ( 0.0000000 -0.5773503 -0.6097561), wk = 0.0000000<br> k( 19) = ( 0.2500000 0.4330127 0.0000000), wk = 0.1875000<br>
k( 20) = ( 0.2500000 0.4330127 -0.3048780), wk = 0.0000000<br> k( 21) = ( 0.2500000 0.4330127 0.1524390), wk = 0.3750000<br> k( 22) = ( 0.2500000 0.4330127 -0.1524390), wk = 0.0000000<br>
k( 23) = ( 0.2500000 0.4330127 -0.3048780), wk = 0.1875000<br> k( 24) = ( 0.2500000 0.4330127 -0.6097561), wk = 0.0000000<br> k( 25) = ( 0.0000000 -0.2886751 0.1524390), wk = 0.0937500<br>
k( 26) = ( 0.0000000 -0.2886751 -0.1524390), wk = 0.0000000<br> k( 27) = ( 0.0000000 -0.2886751 0.1524390), wk = 0.0937500<br> k( 28) = ( 0.0000000 -0.2886751 -0.1524390), wk = 0.0000000<br>
k( 29) = ( 0.0000000 0.2886751 0.1524390), wk = 0.0937500<br> k( 30) = ( 0.0000000 0.2886751 -0.1524390), wk = 0.0000000<br><br>These are the input files for this simple test that I can be easily reproduces.<br>
<br><a href="http://sic.scf.fit.in">sic.scf.fit.in</a><br>---------------------------<br> &control<br> calculation = 'scf'<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = './',<br>
prefix='sic2',<br> outdir='./'<br> etot_conv_thr = 1.0d-5,<br> /<br> &system<br> ibrav= 4, celldm(1) = 5.81, celldm(3) = 1.64,<br> nat= 4, ntyp=3,<br> ecutwfc =25.0,ecutrho=200.0,<br>
occupations='smearing', smearing='methfessel-paxton', degauss=0.005,<br> la2F=.true.<br> /<br> &electrons<br> diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br>
conv_thr = 1.0d-8<br>/<br>ATOMIC_SPECIES<br>C 12.011 C.pbe-rrkjus.UPF<br>Si 28.086 Si.pbe-n-van.UPF<br>B 10.811 B.pbe-n-van.UPF<br>ATOMIC_POSITIONS crystal<br>C 0.666666667 0.333333333 0.500000000<br>
Si 0.000000000 0.000000000 0.375000000<br>Si 0.666666667 0.333333333 0.875000000<br>B 0.000000000 0.000000000 0.000000000<br>K_POINTS automatic<br> 8 8 8 0 0 0<br><br><a href="http://sic.scf.in">sic.scf.in</a><br>
----------------<br>&control<br> calculation = 'scf'<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = './',<br> prefix='sic2',<br> outdir='./'<br> etot_conv_thr = 1.0d-5,<br>
/<br> &system<br> ibrav= 4, celldm(1) = 5.81, celldm(3) = 1.64,<br> nat= 4, ntyp=3,<br> ecutwfc =25.0,ecutrho=200.0,<br> occupations='smearing', smearing='methfessel-paxton', degauss=0.005,<br>
/<br> &electrons<br> diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br>/<br>ATOMIC_SPECIES<br>C 12.011 C.pbe-rrkjus.UPF<br>Si 28.086 Si.pbe-n-van.UPF<br>
B 10.811 B.pbe-n-van.UPF<br>ATOMIC_POSITIONS crystal<br>C 0.666666667 0.333333333 0.500000000<br>Si 0.000000000 0.000000000 0.375000000<br>Si 0.666666667 0.333333333 0.875000000<br>B 0.000000000 0.000000000 0.000000000<br>
K_POINTS automatic<br> 4 4 4 0 0 0<br><br><a href="http://sic.elph.in">sic.elph.in</a><br>----------------<br>Electron-phonon coefficients<br> &inputph<br> tr2_ph=1.0d-10,<br> prefix='sic2',<br> fildvscf='dv',<br>
amass(1)=12.011,<br> amass(2)=28.086,<br> amass(3)=10.811,<br> outdir='./',<br> fildyn='sic2.dyn',<br> elph=.true.,<br> trans=.true.,<br> ldisp=.true.,<br> nq1=2, nq2=2,nq3=2<br> /<br><br>Thank you,<br>
Roxana Margine<br><br>====================================================<br>Elena Roxana Margine, Ph.D.<br>Laboratoire de Physique de la Matière Condensée et Nanostructures<br>Université Claude Bernard Lyon 1, 43 bd du 11 novembre 1918<br>
69622 Villeurbanne - France E-mail: <a href="mailto:rmargine@lpmcn.univ-lyon1.fr">rmargine@lpmcn.univ-lyon1.fr</a><br>Phone: +33 (0) 4 724 482 37 <br>====================================================<br><br><br><br>
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