[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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