[Pw_forum] error in reading namelist system

[GAO Zhe]

Dear Gabriele:
I am afraid it has to be if one wanted to calculate electron-phonon interactions, although la2F is not mentioned in INPUT_PW and PWgui. This parameter helps to form a la2F data file in outdir from SCF and will be used by ph.x once setting elph = .true.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-03-23 00:54:04,"Gabriele Sclauzero" <gabriele.sclauzero at epfl.ch> wrote:
Dear Elie,


   are you sure that this la2F keyword is part of the pw.x &system namelist? 
Anyway, it's always good practice to specify which version of QE you are using as well as the compiler.


If you are using version 4.3.2 with some versions of the Intel 12.x.x compiler, there could be some problems with the new handling of the input files.
Indeed, what I have observed is that lines longer than 80 characters are split when the original input is copied to the input_tmp.in file.
This can possibly lead to a wrong interpretation of your input.
Is this the case for you?




HTH


GS


Il giorno 22/mar/2012, alle ore 15.07, Elie M ha scritto:


Dear all,


I am trying to run an scf calculation but the code complains:


" from  read_namelists  : error #        19
      reading namelist system"


I have checked into my &system but could not find anything wrong. 


"&control
    prefix='elphmono',
    calculation='scf',
    restart_mode='from_scratch',
    verbosity='high',
    tprnfor=.true.,
    pseudo_dir = '/home_cluster/fis718/eliemouj/espresso-4.3.2/pseudo',
    outdir='/home_cluster/fis718/eliemouj/espresso-4.3.2/monographene/MONODIR',


 /
 &system
    ibrav= 4, celldm(1) =4.608737, celldm(3)=4.53666, nat=2, ntyp= 1, ecutwfc =32, occupations='smearing', smearing='methfessel-paxton', degauss=0.01, la2F=.true.


/
 &electrons
    conv_thr=1.D-9,
    mixing_beta=0.1D0,


 /


ATOMIC_SPECIES
 C  12.0107  C.pbe-rrkjus.UPF


ATOMIC_POSITIONS crystal
C   0.000000  0.000000  0.000000
C   0.333333 -0.333333  0.000000


K_POINTS {automatic}
50 50 1  0 0 0 "
Can anyone spot anything wrong with it. Thank you all


Elie Moukaes
University of Nottingham
NG7 2RD
UK




 


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§ Gabriele Sclauzero, EPFL SB ITP CSEA
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