[Pw_forum] El-ph sum question

Miguel Martinez wmbmacam at lg.ehu.es
Thu Nov 3 15:53:12 CET 2005


Fellow scientists,

After doing an electron-phonon calculation on a 8x8x8 grid (for the 
phonons), I am obviously interested in summing them. As far as I know, 
this can be done with lambda.x. However, this is not compiled after 
issuing make all either in 2.1.5 or in CVS espresso. So I compiled 
lambda.f90 using the same compiler and flags than the code:

efc -O2 -tpp2 -nomodule -fpp -o lambda.x lambda.f90 ../atomic/errore.o 
../PW/w0gauss.o

After that, I try to sum all my el-ph files with the following script:

----------------
#!/bin/bash

LAMBDA=$HOME/espresso/pwtools/lambda.x

cd ~/aluminio/elphon

cat > lista << EOF
  10  0.080  1
   29
    0.0000000  0.0000000  0.0000000   1.00
   -0.1250000 -0.1250000  0.1250000   8.00
[...] More q-points and weights
   -0.5000000  0.0000000  1.0000000   6.00
elph.0.000,0.000,0.000.out
elph.-0.125,-0.125,0.125.out
[...] The files where el-ph calculatios lie
elph.-0.500,0.000,1.000.out

EOF
$LAMBDA < lista > lista.out
------------------

Where the calculations have been made using Methfessel-Paxton smearing. 
However, this doesn't work. I get an error message that reads:

--------------------
Input/Output Error 137: Value not recognized

    In Procedure: main program
         At Line: 66

       Statement: List-Directed READ
            Unit: 4
    Connected To: elph.0.000,0.000,0.000.out
            Form: Formatted
          Access: Sequential
Records Read   : 2
Records Written: 0

Current I/O Buffer:

      Program PHONON    v.2.1.5  starts ...
      !
-----------------------

Does anybody know what's wrong with this? Or what could I do to solve 
this little issue? Maybe summing all these factors by hand?

Thank you very much in advance,

Miguel

PS: If it helps, the espresso used in the calculations was also 2.1.5 
compiled with the same version of the Intel FORTRAN compiler, but with MPI.

-- 
----------------------------------------
Miguel Martínez Canales
Dto. Física de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnología
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

2005 International Year of Physics



More information about the Pw_forum mailing list