Error in Routine Read_namelists (19): Reading Namelist Control

1. (standard_in) ane: syntax error

   This is my code.

   Lawmaking:

   rm EvsA EvsV evfit.4 SUMMARY  sT="$(appointment +%s)"  # Set the range and number of points generated low=`repeat 0.8\*$two | bc`         # Sets the lower bound to 80% of gauge high=`echo 1.2\*$2 | bc`        # Sets the upper bound to 120% of guess step=`echo "($high-$low)/2" | bc -l`    # Sets stepsize such that 20 points are created for a in `seq -w $low $step $high` do #a=4.8 echo "a= $a"  a_au=`echo "$a/0.529" | bc -l`  # Lattice vectors with fewest atoms if [ "$1" == fcc ] || [ "$1" == bcc ] and so  natom=1  elif [ "$1" == hcp ] so natom=2  fi  input=$one.ev.in   # sed the lattice parameter curr=`grep "celldm(i)" $input | awk '{impress $4}'` sed -i "s/celldm(ane) $curr/celldm(i) =$a_au,/thousand" $input  # Run Quantum Espresso with the correct input deck # Must provide path to executable pow.x < $input > pw_ev.out  # Get together energy and volume information from the output file # Store the data in "EvsA" and "EvsV" text files Five=`grep volume pw_ev.out | awk '{print $4}'` E=`grep "! *[ ] total energy" pw_ev.out | awk '{print $5}'` # Convert book to Ang^3 and free energy to eV V=`echo "$Five*0.1481847" | bc -l` E=`repeat "$Due east/$natom*13.605685" | bc -fifty` echo $a $E >> EvsA repeat $5 $E >> EvsV  # Restart washed

   When I run it, I go the beneath error. Can someone help me fix it?

   Code:

   a= 3.79999999999999999996 (standard_in) i: syntax error (standard_in) 1: syntax error a= four.75000000000000000000 (standard_in) ane: syntax error (standard_in) 1: syntax error a= five.69999999999999999983 (standard_in) 1: syntax fault (standard_in) 1: syntax fault

   Concluding edited by sisco311; July 6th, 2022 at 11:27 PM. Reason: added lawmaking tags

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2. Re: (standard_in) one: syntax error

   Well, those are typical errors when piping into bc

   I suspect ane or more of your variable assignments is failing eastward.g.

   Code:

   $ echo "$Five*0.1481847" | bc -fifty .4445541

   but
   

   Code:

   $ V= $ echo "$V*0.1481847" | bc -l (standard_in) 1: syntax error

   Possibly bank check your `greps`?

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3. Re: (standard_in) 1: syntax mistake

   I've tested a few things, and I can confirm that the mistake is in this part:

   Lawmaking:

   # Gather energy and volume data from the output file # Shop the data in "EvsA" and "EvsV" text files 5=`grep volume pw_ev.out | awk '{print $4}'` Due east=`grep "! *[ ] total free energy" pw_ev.out | awk '{print $five}'` # Catechumen volume to Ang^3 and free energy to eV V=`echo "$5*0.1481847" | bc -l` E=`echo "$E/$natom*thirteen.605685" | bc -fifty` echo $a $E >> EvsA repeat $V $Due east >> EvsV

   I still get this error:

   Code:

   (standard_in) one: syntax mistake (standard_in) 1: syntax error

   How do I fix this?

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4. Re: (standard_in) ane: syntax error

   I recall that the syntax error comes from these lines:
   

   Code:

   # sed the lattice parameter curr=`grep "celldm(1)" $input | awk '{print $four}'` sed -i "s/celldm(1) $curr/celldm(1) =$a_au,/g" $input  # Run Quantum Espresso with the correct input deck # Must provide path to executable pow.10 < $input > pw_ev.out  # Gather energy and volume data from the output file # Store the data in "EvsA" and "EvsV" text files V=`grep volume pw_ev.out | awk '{impress $iv}'` E=`grep "! *[ ] total free energy" pw_ev.out | awk '{impress $v}'` # Convert book to Ang^3 and free energy to eV V=`echo "$V*0.1481847" | bc -l` Eastward=`repeat "$E/$natom*13.605685" | bc -l` echo $a $E >> EvsA echo $5 $E >> EvsV

   When I open pw_ev.out, it says that I take the error
   

   Code:

                         Mistake in routine  read_namelists (5010):       reading namelist system

   This is the system part of my input file.
   

   Code:

                         &system     ibrav =  iv,      celldm(1) =eighteen.90359168241965973534,=17.01323251417769376181,=15.12287334593572778827,=13.23251417769376181474,=eleven.34215500945179584120,=9.45179584120982986767,=vii.56143667296786389413,=v.67107750472589792060,=iii.78071833648393194706,=1.89035916824196597353,  celldm(3) = 1.588,        nat =  ii,      ntyp = 1,     ecutwfc = 35, occupations='smearing', smearing='marzari-vanderbilt',degauss=0.05  /

   Then, I think that the problem is with celldm(ane) because everything else is standard.
   Is anything wrong with celldm(1)? Is there anything else incorrect with the system office or with grep?

   Thank you for whatever help!

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5. Re: (standard_in) i: syntax error

   You really need to be systematic and go LINE BY LINE checking that the assigned variables brand sense

   Information technology looks to me similar the line from your input file that matches "celldm(1)" does not take 4 (whitespace delimited) fields - hence the awk command will print nothing and '$curr' will be empty

   Then the sed control volition screw up your input file

   Then pw.x (whatever that is) will barf and fail to produce the expected pw_ev.out file

   Then your greps for V and E will render empty

   Then your bc commands will be malformed

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6. Re: (standard_in) 1: syntax error

   The format of your input file is the master trouble here I think. fustigate, sed and awk aren't designed to parse such files.

   But there must exist more than one way to skin Schr�dinger's true cat.

   Can you lot tell us more about what are you trying to accomplish? What are the tools you are using to generate the input file? Exercise you have some control of its format?

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Source: https://ubuntuforums.org/showthread.php?t=2365442

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