[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
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