[QE-users] Error in using tmax variable in thermo_pw

[Pooja Vyas]

Dear users,
I'm computing example22 of thermo_pw. The default values of tmin and tmax
are 1 and 800 K respectively. But, if I try computing the same example with
T=3000 K, it shows me an error. My input and error are as follows:

*Input:*
#!/bin/sh

# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use thermo_pw.x to calculate"
$ECHO "the elastic constants of Silicon as a function of temperature"
$ECHO "within the quasi-static approximation."

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="thermo_pw.x"
PSEUDO_LIST="Si.pz-vbc.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_elct1" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results_elct1

# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
       $ECHO
       $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
            $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
    fi
    if test $? != 0; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# how to run executables
THERMO_PW_COMMAND="$PARA_IMAGE_PREFIX $BIN_DIR/thermo_pw.x
$PARA_IMAGE_POSTFIX"
$ECHO
$ECHO "  running thermo_pw.x as: $THERMO_PW_COMMAND"
$ECHO

$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/g*/silicon*
rm -rf $TMP_DIR/g*/_ph*/silicon*
$ECHO " done"

cat > thermo_control << EOF
 &INPUT_THERMO
  what='elastic_constants_t',
  frozen_ions=.FALSE.
  lmurn=.FALSE.
  tmin=1.,
  tmax=3000,
  deltat=3.,
 /
EOF

cat > si.elastic_t.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='silicon',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
    forc_conv_thr=1.d-5
 /
 &system
    ibrav=  2,
    celldm(1) =10.20,
    nat= 2,
    ntyp= 1,
    ecutwfc=24.0,
 /
 &electrons
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS AUTOMATIC
4 4 4 1 1 1
EOF

$ECHO "  Running the thermo elastic_constants_t calculation "
$ECHO "  to calculate the elastic constants of silicon at "
$ECHO "  several lattice constant. The results are in si.elastic.out "
$ECHO "  and in the directory elastic_constants... \c "

$THERMO_PW_COMMAND < si.elastic_t.in > si.elastic_t.out
check_failure $?
$ECHO " done"
$ECHO ""

$ECHO
$ECHO "$EXAMPLE_DIR : done"

*Error:*
/home/pooja/qe6.5/thermo_pw/examples/example22 : starting

This example shows how to use thermo_pw.x to calculate
the elastic constants of Silicon as a function of temperature
within the quasi-static approximation.

  executables directory: /home/pooja/qe6.5/bin
  pseudo directory:      /home/pooja/qe6.5/pseudo
  temporary directory:   /home/pooja/qe6.5/tempdir
  checking that needed directories and files exist... done

  running thermo_pw.x as: mpirun -np 2 /home/pooja/qe6.5/bin/thermo_pw.x
-ni 2  -nk 1 -nd 1 -nb 1 -nt 1

  cleaning /home/pooja/qe6.5/tempdir... done
  Running the thermo elastic_constants_t calculation
  to calculate the elastic constants of silicon at
  several lattice constant. The results are in si.elastic.out
  and in the directory elastic_constants... At line 369 of file
write_thermo.f90 (unit = 99, file = 'therm_files/output_therm.dat_debye.g1')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x7f3d029ffcd1 in ???
#1  0x7f3d02a00819 in ???
#2  0x7f3d02a014ef in ???
#3  0x7f3d02c41b3b in ???
#4  0x7f3d02c42142 in ???
#5  0x7f3d02c3f256 in ???
#6  0x7f3d02c43048 in ???
#7  0x7f3d02c448db in ???
#8  0x560e1e0c8f93 in read_thermo_
at /home/pooja/q-e-qe-6.5/thermo_pw/src/write_thermo.f90:367
#9  0x560e1e0cb79d in write_thermo_debye_
at /home/pooja/q-e-qe-6.5/thermo_pw/src/write_thermo.f90:213
#10  0x560e1e034bee in manage_elastic_cons_
at /home/pooja/q-e-qe-6.5/thermo_pw/src/manage_elastic_cons.f90:108
#11  0x560e1e0291e6 in thermo_pw
at /home/pooja/q-e-qe-6.5/thermo_pw/src/thermo_pw.f90:154
#12  0x560e1e028b5e in main
at /home/pooja/q-e-qe-6.5/thermo_pw/src/thermo_pw.f90:30
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[5354,1],0]
  Exit code:    2
--------------------------------------------------------------------------
Error condition encountered during test: exit status = 2
Aborting


How do I solve this error?
Any kind of help is appreciated.
Thanks & Regards.
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