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--- howto:atat [2018/01/11 14:31]
alopis
+++ howto:atat [2021/12/09 16:42] (current)
@@ Line 1: / Line 1: @@
-====== Running ATAT (The Alloy-Theoretic Automated Toolkit)======
+====== Running ATAT (The Alloy-Theoretic Automated Toolkit) ======
-This describes the use of ATAT which employs QE (Quantum Espresso 6.1.0).  Anton Lopis  11 Jan 2017
+[[http://www.brown.edu/Departments/Engineering/Labs/avdw/atat/]]
+This describes the use of ATAT on Lengau and employs QE (Quantum Espresso 6.1.0).  Anton Lopis  11 Jan 2017
 Please find the files at   **/apps/chpc/chem/ATAT/3.36/CHPC_Running** including pbs submission/bash script and input files (see below as well).
@@ Line 10: / Line 13: @@
-One needs the following files:
+===== One needs the following files: =====
 . maps.pbs
@@ Line 24: / Line 27: @@
-One needs to edit the pbs submit script file maps.pbs appropriately:
+===== One needs to edit the pbs submit script file maps.pbs appropriately: =====
 .** Choose the number of nodes that QE will run most efficiently on for your size of QM problem**. In the listed example I have specified 2 nodes, however I have not checked, and perhaps only one node might have been more efficient.
@@ Line 44: / Line 52: @@
-One needs to edit the file "runstruct_qe" appropriately:
+===== One needs to edit the file "runstruct_qe" appropriately: =====
 . The appropriate PseudoDIR (it could remain as one used for all jobs).
@@ Line 52: / Line 62: @@
 . Note QE will run over all the specified nodes, while maps is likely to use one core of the first node chosen. The QE jobs appear to run sequentially, that is one at a time, and not simultaneously.
 <file bash maps.pbs>
@@ Line 63: / Line 74: @@
 #PBS -m be
 #PBS -M none
-#PBS -o /mnt/lustre/users/alopis/ATAT_testing/out
+#PBS -o /mnt/lustre/users/alopis/ATAT_testing.out
-#PBS -e /mnt/lustre/users/alopis/ATAT_testing/error
+#PBS -e /mnt/lustre/users/alopis/ATAT_testing.error
 #PBS
@@ Line 87: / Line 98: @@
 </file>
+<file bash runstruct_qe>
+#!/bin/bash
+# This bash scrpit is for the interface between ATAT and Quantum-ESPRESSO v5.0
+# The final result will be in eV unit
+# Produced by GAO Zhe, Mater. Sci & Eng, Seoul Nat'l Univ., S. Korea
+# email to gaozhe1983(a)snu.ac.kr
+# Set the k-points density in reciprocal space
+KPPRA=1000
+# Set the command to run pw.x, for example,
+# if you wanna run it with 4 cores/cpus, set it
+# as "$MPI_PATH/mpirun -n 4 $QE_PATH/pw.x"
+#export QESPRESSO=/apps/chpc/chem/qespresso/6.1.0
+PWCOMMAND="$QESPRESSO/bin/pw.x"
+# Set some calculation parameters here, which contents:
+# cut-off energy for wave-functions and charge density;
+# gaussian broadening parameter for smearing;
+# especially, the directory where restore your pseudo-potential files.
+# Definitely, you can directly set these and some other parameters
+# in the input file-creating part.
+########################################################################
+# Recommand from the official manual of Quantum-ESPRESSO:              #
+# for Norm-Conserving pseudo-potential, the cut-off for charge density #
+# does not need to be setted (or, 4 times of ecutwfc).                 #
+# But for ultrasoft pseudo-potential, set the cut-off for charge       #
+# density to 8~10 times of cut-off for wavefunctions.                  #
+########################################################################
+PseudoDIR=/mnt/lustre/users/alopis/ATAT_testing/Pseudo
+CUT_WFC=50
+CUT_CHG=520
+DEGAUSS=0.5
+# Try to find the parameter setting file, which contents the
+# information for species of elements
+# If this file does not exist, the script will stop
+ParamFile=/mnt/lustre/users/alopis/ATAT_testing/qe.param
+if [ ! -e $ParamFile ]; then
+  ParamFile="../qe.param"
+  if [ ! -e $ParamFile ]; then
+    ParamFile="../../qe.param"
+    if [ ! -e $ParamFile ]; then
+     echo " Cannot find the param file qe.param, stop the code!"
+     exit 1
+    fi
+  fi
+fi
+# Create the fist part of input file for QE v5.0
+cat > pwscf.in <<EOF
+&control
+   calculation = 'vc-relax' ,
+   prefix = 'pwscf' ,
+   outdir = './temp/' ,
+   pseudo_dir = '$PseudoDIR/' ,
+   disk_io = 'none' ,
+   etot_conv_thr = 1.0d-10 ,
+   forc_conv_thr = 1.0d-5 ,
+/
+&system
+   ibrav = 0 ,
+   celldm(1) = 1.889725989 ,
+   ecutwfc = ${CUT_WFC} ,
+   ecutrho = ${CUT_CHG} ,
+   occupations = 'smearing' ,
+   smearing = 'mv' ,
+   degauss = ${DEGAUSS} ,
+EOF
+# Find the atom number and elements number
+# Then, write them into the input file
+NAT=`cellcvrt -f < str.out | tail -n +7 | wc -l`
+NTYPE=`cellcvrt -f < str.out | tail -n +7 | awk '{print $4}' | sort -u | wc -l`
+echo "   nat = $NAT , " >> pwscf.in
+echo "   ntyp = $NTYPE , " >> pwscf.in
+# Create the temp input file, which corresponds to
+# the second big part. After creating, it will be
+# attached follow the former one and deleted.
+cat > pwscf.tmp <<EOF
+/
+&electrons
+   conv_thr = 1.0d-10 ,
+   diagonalization = 'david' ,
+   mixing_mode = 'plain' ,
+   startingpot = 'atomic' ,
+   startingwfc = 'atomic+random' ,
+   mixing_beta = 0.6 ,
+/
+&ions
+   ion_dynamics = 'bfgs' ,
+/
+&cell
+   cell_dynamics = 'bfgs' ,
+   cell_factor = 2.0 ,
+   press = 0.0 ,
+   press_conv_thr = 1.0d-3 ,
+/
+CELL_PARAMETERS alat
+EOF
+cat pwscf.tmp >> pwscf.in
+rm -f pwscf.tmp
+# Find and write the lattice vector information
+cat str.out | cellcvrt -c -sig=9 | tail -n +4 | head -3 >> pwscf.in
+# Find and write the information for element type, mass
+# and pseudo-potential files' name
+echo "ATOMIC_SPECIES" >> pwscf.in
+INT=1
+while [ "$INT" -le "$NTYPE" ]; do
+  KIND=pp`cellcvrt -f < str.out | tail -n +7 | awk '{print $4}' | sort -u | head -${INT} | tail -1`
+  grep "$KIND" $ParamFile | awk '{print "  " $2, $3, $4}' >> pwscf.in
+  let "$((INT++))"
+done
+# Find and write the atoms' position to input file
+echo "ATOMIC_POSITIONS angstrom" >> pwscf.in
+cat str.out | cellcvrt -c -sig=9 | tail -n +7 | awk '{print "  " $4,  $1,  $2,  $3 }' >> pwscf.in
+# Find the k-points mesh, the mesh will be created
+# by Monkhorst-Pack method
+echo "K_POINTS automatic" >> pwscf.in
+nbat=`cellcvrt -pn < str.out`
+echo "  " `( echo $KPPRA $nbat | awk '{print $1/$2}' ; cat str.out | cellcvrt -f | head -3 ) | kmesh -q -r`   0  0  0 >> pwscf.in
+# Run pw.x for calculation
+nproc=`cat $PBS_NODEFILE | wc -l`
+#mpirun -np 24 $PWCOMMAND < pwscf.in > pwscf.out
+mpirun -np $nproc $PWCOMMAND < pwscf.in > pwscf.out
+# Abstract the final total energy to "energy" file
+# in the unit of eV
+FERy=`grep '!' pwscf.out | tail -1 | cut -c 35-50`
+FEeV=`echo "scale=15; $FERy*13.605698066" | bc -l`
+echo "$FEeV" > energy
+</file>
+<file txt lat.in>
+.155  3.155  3.155  90  90  90
+.5   0.5   0.5
+-0.5   0.5   0.5
+-0.5  -0.5   0.5
+.0  0.0  0.0  Mo,W
+</file>
+<file txt qe.param>
+# The rule for make atomic_species card:
+# set the ppXXX as the name of certain line
+# then, write down the elemental symbol, mass
+# and pseudo-potential name info.
+ppW     W   183.80   W.GTH_LDA.UPF
+ppMo    Mo  12.011   Mo.GTH_LDA.UPF
+</file>

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