135 lines
4.2 KiB
Bash
Executable File
135 lines
4.2 KiB
Bash
Executable File
#!/bin/bash
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# This bash scrpit is for the interface between ATAT and Quantum-ESPRESSO v5.0
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# The final result will be in eV unit
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# Produced by GAO Zhe, Mater. Sci & Eng, Seoul Nat'l Univ., S. Korea
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# email to gaozhe1983(a)snu.ac.kr
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# Set the k-points density in reciprocal space
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KPPRA=1000
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# Set the command to run pw.x, for example,
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# if you wanna run it with 4 cores/cpus, set it
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# as "$MPI_PATH/mpirun -n 4 $QE_PATH/pw.x"
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PWCOMMAND="pw.x"
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# Set some calculation parameters here, which contents:
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# cut-off energy for wave-functions and charge density;
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# gaussian broadening parameter for smearing;
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# especially, the directory where restore your pseudo-potential files.
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# Definitely, you can directly set these and some other parameters
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# in the input file-creating part.
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########################################################################
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# Recommand from the official manual of Quantum-ESPRESSO: #
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# for Norm-Conserving pseudo-potential, the cut-off for charge density #
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# does not need to be setted (or, 4 times of ecutwfc). #
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# But for ultrasoft pseudo-potential, set the cut-off for charge #
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# density to 8~10 times of cut-off for wavefunctions. #
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########################################################################
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PseudoDIR=/usr/local/pseudo
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CUT_WFC=
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CUT_CHG=
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DEGAUSS=
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# Try to find the parameter setting file, which contents the
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# information for species of elements
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# If this file does not exist, the script will stop
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ParamFile=qe.param
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if [ ! -e $ParamFile ]; then
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ParamFile="../qe.param"
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if [ ! -e $ParamFile ]; then
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ParamFile="../../qe.param"
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if [ ! -e $ParamFile ]; then
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echo " Cannot find the param file qe.param, stop the code!"
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exit 1
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fi
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fi
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fi
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# Create the fist part of input file for QE v5.0
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cat > pwscf.in <<EOF
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&control
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calculation = 'vc-relax' ,
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prefix = 'pwscf' ,
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outdir = './temp/' ,
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pseudo_dir = '$PseudoDIR/' ,
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disk_io = 'none' ,
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etot_conv_thr = 1.0d-10 ,
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forc_conv_thr = 1.0d-5 ,
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/
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&system
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ibrav = 0 ,
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celldm(1) = 1.889725989 ,
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ecutwfc = ${CUT_WFC} ,
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ecutrho = ${CUT_CHG} ,
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occupations = 'smearing' ,
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smearing = 'mv' ,
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degauss = ${DEGAUSS} ,
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EOF
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# Find the atom number and elements number
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# Then, write them into the input file
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NAT=`cellcvrt -f < str.out | tail -n +7 | wc -l`
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NTYPE=`cellcvrt -f < str.out | tail -n +7 | awk '{print $4}' | sort -u | wc -l`
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echo " nat = $NAT , " >> pwscf.in
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echo " ntyp = $NTYPE , " >> pwscf.in
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# Create the temp input file, which corresponds to
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# the second big part. After creating, it will be
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# attached follow the former one and deleted.
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cat > pwscf.tmp <<EOF
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/
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&electrons
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conv_thr = 1.0d-10 ,
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diagonalization = 'david' ,
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mixing_mode = 'plain' ,
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startingpot = 'atomic' ,
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startingwfc = 'atomic+random' ,
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mixing_beta = 0.6 ,
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/
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&ions
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ion_dynamics = 'bfgs' ,
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/
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&cell
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cell_dynamics = 'bfgs' ,
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cell_factor = 2.0 ,
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press = 0.0 ,
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press_conv_thr = 1.0d-3 ,
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/
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CELL_PARAMETERS alat
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EOF
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cat pwscf.tmp >> pwscf.in
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rm -f pwscf.tmp
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# Find and write the lattice vector information
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cat str.out | cellcvrt -c -sig=9 | tail -n +4 | head -3 >> pwscf.in
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# Find and write the information for element type, mass
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# and pseudo-potential files' name
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echo "ATOMIC_SPECIES" >> pwscf.in
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INT=1
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while [ "$INT" -le "$NTYPE" ]; do
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KIND=pp`cellcvrt -f < str.out | tail -n +7 | awk '{print $4}' | sort -u | head -${INT} | tail -1`
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grep "$KIND" $ParamFile | awk '{print " " $2, $3, $4}' >> pwscf.in
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let "$((INT++))"
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done
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# Find and write the atoms' position to input file
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echo "ATOMIC_POSITIONS angstrom" >> pwscf.in
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cat str.out | cellcvrt -c -sig=9 | tail -n +7 | awk '{print " " $4, $1, $2, $3 }' >> pwscf.in
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# Find the k-points mesh, the mesh will be created
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# by Monkhorst-Pack method
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echo "K_POINTS automatic" >> pwscf.in
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nbat=`cellcvrt -pn < str.out`
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echo " " `( echo $KPPRA $nbat | awk '{print $1/$2}' ; cat str.out | cellcvrt -f | head -3 ) | kmesh -q -r` 0 0 0 >> pwscf.in
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# Run pw.x for calculation
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$PWCOMMAND < pwscf.in > pwscf.out
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# Abstract the final total energy to "energy" file
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# in the unit of eV
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FERy=`grep '!' pwscf.out | tail -1 | cut -c 35-50`
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FEeV=`echo "scale=15; $FERy*13.605698066" | bc -l`
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echo "$FEeV" > energy
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