Dear users, Please find the attached input files which I want to run using thermo_pw. After making the three input files, I tried running the file using the command: "mpirun -np 8 -machinefile h1 /apps/codes/qe/6.4/bin/thermo_pw.x < cao.mur_lc_t.in > cao.mur_lc_t.out"
Doing this, the following files and directory were produced:
anhar_files CRASH g2
gnuplot_files therm_files
g3 h1
thermo_control
cao.mur_lc_t.in dynamical_matrices g4
ph_control
cao.mur_lc_t.out elastic_constants g5
phdisp_files
cao_mur_lc_t.save energy_files g6
pseudo
cao_mur_lc_t.xml g1 g7
restart
But, the run got terminated due to some reason and as you can see a file
named CRASH was produced. The CRASH file had the following error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 1
from pw_readschemafile : error # 1
xml data file not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 3
from pw_readschemafile : error # 1
xml data file not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 7
from pw_readschemafile : error # 1
xml data file not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 4
from pw_readschemafile : error # 1
xml data file not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
can anyone please explain me what can be the reason for this error? What
should be the chronology of running the three files?
Thanks and regards.
ph_control
Description: Binary data
cao.mur_lc_t.in
Description: Binary data
thermo_control
Description: Binary data
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