[Pw_forum] gamma phonon calculation error using phcg.x

Bramha Pandey pandey.bramha at gmail.com
Thu Sep 13 16:54:18 CEST 2012


Dear Users and Developers
I was tried to calculate the phonon at gamma by phcg.x program. But it was
giving the error::::
%%%%%%%%%%%%%%%%%%%%%%
     from cg_readin : error #         1
     double grid not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
when i was running with ph.x same error was occurred. I am using
espresso-4.3.2 version and the scf.in and Ph.in file are given bellow :

lit.scf.in
&control
    calculation = 'scf'
    restart_mode='from_scratch',
    pseudo_dir = '/',
    outdir=''
    prefix = 'litG' ,
    tprnfor = .true. ,
    tstress = .true.,

 /
&SYSTEM
                       ibrav = 7,
                   celldm(1) = 12.03,
                   celldm(3) = 1.95,
                         nat = 8,
                        ntyp = 3,
            ecutwfc =95,
                     ecutrho = 550 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-9 ,
                 mixing_beta = 0.7 ,

 /
 &IONS
                ion_dynamics = 'bfgs' ,

 /

ATOMIC_SPECIES
   Li    6.94100  Li.pz-n-vbc.UPF
   In  114.82000  In.pz-bhs.UPF
   Te  127.60000  Te.pz-bhs.UPF

ATOMIC_POSITIONS alat
Li       0.000000000   0.000000000   0.000000000    0   0   0
Li       0.500000000   0.000000000   0.500000000    0   0   0
In      -0.000000000   0.500000000   0.500000000    0   0   0
In       0.500000000   0.500000000   0.000000000    0   0   0
Te       0.249557073   0.250000000   0.250000000    1   0   0
Te       0.247556589   0.750000000   0.750000000    1   0   0
Te       0.750000000   0.254391217   0.750000000    0   1   0
Te       0.750000000   0.743348455   0.250000000    0   1   0


K_POINTS gamma

Phcg.in

&INPUTPH
                      outdir = '/home/bramha/tmp/' ,
                      prefix = 'litG' ,
                      fildyn = '/home/bramha/lit/dyn' ,
            recover = .true.,
                        trans = .true.,
            epsil = .true.,
                    amass(1) = 6.94100,
            amass(2) = 114.82000,
            amass(3) = 127.60000,
            asr=.true.,
            raman = .true.,
            deltatau = 0.01,
            nderiv = 2,
                       tr2_ph = 1.0d-14 ,
 /
0 0 0

Any suggestions are appreciated regarding this error.
-- 
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120913/d7486e4c/attachment.html>


More information about the users mailing list