Dear Users and Developers<br clear="all">I was tried to calculate the phonon at gamma by phcg.x program. But it was giving the error::::<br>%%%%%%%%%%%%%%%%%%%%%%<br>     from cg_readin : error #         1<br>     double grid not implemented<br>
 %%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br>when i was running with ph.x same error was occurred. I am using espresso-4.3.2 version and the <a href="http://scf.in">scf.in</a> and Ph.in file are given bellow :<br><br>
<font size="4"><a href="http://lit.scf.in">lit.scf.in</a></font><br>&control<br>    calculation = 'scf'<br>    restart_mode='from_scratch',<br>    pseudo_dir = '/',<br>    outdir=''<br>
    prefix = 'litG' ,<br>    tprnfor = .true. ,<br>    tstress = .true.,<br>    <br> /<br>&SYSTEM<br>                       ibrav = 7,<br>                   celldm(1) = 12.03,<br>                   celldm(3) = 1.95,<br>
                         nat = 8,<br>                        ntyp = 3,<br>            ecutwfc =95,<br>                     ecutrho = 550 ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0d-9 ,<br>                 mixing_beta = 0.7 ,<br>
        <br> /<br> &IONS<br>                ion_dynamics = 'bfgs' ,<br>              <br> /<br><br>ATOMIC_SPECIES<br>   Li    6.94100  Li.pz-n-vbc.UPF <br>   In  114.82000  In.pz-bhs.UPF   <br>   Te  127.60000  Te.pz-bhs.UPF <br>
  <br>ATOMIC_POSITIONS alat <br>Li       0.000000000   0.000000000   0.000000000    0   0   0<br>Li       0.500000000   0.000000000   0.500000000    0   0   0<br>In      -0.000000000   0.500000000   0.500000000    0   0   0<br>
In       0.500000000   0.500000000   0.000000000    0   0   0<br>Te       0.249557073   0.250000000   0.250000000    1   0   0<br>Te       0.247556589   0.750000000   0.750000000    1   0   0<br>Te       0.750000000   0.254391217   0.750000000    0   1   0<br>
Te       0.750000000   0.743348455   0.250000000    0   1   0<br><br><br>K_POINTS gamma <br><br><font size="4">Phcg.in</font><br><br>&INPUTPH<br>                      outdir = '/home/bramha/tmp/' ,<br>                      prefix = 'litG' ,<br>
                      fildyn = '/home/bramha/lit/dyn' ,<br>            recover = .true.,<br>                        trans = .true.,<br>            epsil = .true.,<br>                    amass(1) = 6.94100,<br>            amass(2) = 114.82000,<br>
            amass(3) = 127.60000,<br>            asr=.true.,<br>            raman = .true.,<br>            deltatau = 0.01,<br>            nderiv = 2,<br>                       tr2_ph = 1.0d-14 ,<br> /<br>0 0 0<br><br>Any suggestions are appreciated regarding this error.<br>
-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Ph.D Student Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>