[Pw_forum] Still need help with Tc calculation

dt331 at bath.ac.uk dt331 at bath.ac.uk
Mon Jan 14 18:10:38 CET 2013


Dear All,

I have already written twice to the list with no response. I am  
attempting to calculate the estimate of the superconducting Tc. I am  
not sure how to complete the last steps using matdyn.x and lambda.x. I  
am just using gamma as the only q-point while I test my methods.

After completing the SCF calculation I have successfully calculated
the phonons with ph.x and input file:
phonons of LaFeAsO
   &inputph
!  recover=.true.,
    amass(1)=138.905,
    amass(2)=55.845,
    amass(3)=74.9216,
    amass(4)=15.9994,
    fildvscf='dvscf',
    electron_phonon='interpolated'
    tr2_ph=1.0d-20,
    ldisp=.true.,
    nq1=1, nq2=1, nq3=1 ! Just the gamma point to test the method
    prefix='GGAExpLatt_Ec40',
    outdir='./scratch/'
    fildyn='GGAExpLatt_Ec40.dyn',
   /

Then I ran q2r.x using the input:
   &input
    zasr='simple',  fildyn='GGAExpLatt_Ec40.dyn',
flfrc='LaFeAsO_1x1x1.fc', la2F=.true.
   /

Then I ran matdyn.x with:
   &input
      asr='simple',
      flfrc='LaFeAsO_1x1x1.fc', flfrq='LaFeAsO_1x1x1.freq',
la2F=.true.,dos=.true.
      fldos='phonon_1x1x1.dos', nk1=10, nk2=10, nk3=10, ndos=50
   /

Finally I attempted to fun lambda.x with the input:
10  0.02  0    ! emax, degauss, smearing method
      1          ! num q-points
      0.0000000  0.0000000  0.0000000   1.00 ! q-points from kpoints.x
elph.000
0.10                     ! \mu the Coloumb coefficient in the modified
                           ! Allen-Dynes formula for T_c (via \omega_log)

However, lambda.x fails with: "At line 78 of file lambda.f90 (unit =
4, file = 'fort.4') Fortran runtime error: End of file".

Is this the correct method and input files to perform this  
calculation? It seems lambda.x needs a file called filelph, but this  
is not produced by any of my previous steps.

Many thanks for your help,
David Tompsett.






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