Dear all, The following are the input files in my calculations.
Thanks a lot! Sincerely, Yi Kong **************** to get the dynamical matrix ************* # how to run execubles PW_COMMAND="mpirun -np 8 $BIN_DIR/pw.x -npool 4" PH_COMMAND="mpirun -np 8 $BIN_DIR/ph.x -npool 4" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > PdRu3.scf.in <http://PdRu3.scf.in> << EOF &control calculation='scf' restart_mode='from_scratch', tprnfor= .true. prefix='PdRu3', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 4, celldm(1) = 10.44, celldm(3)= 0.793 , nat= 8, ntyp= 2, ecutwfc =30.0, ecutrho = 300.0, occupations='smearing',degauss=0.02, smearing='marzari-vanderbilt' / &electrons conv_thr = 1.0d-8 mixing_beta = 0.3 mixing_mode = 'plain' diagonalization='david' mixing_ndim=8 / ATOMIC_SPECIES Ru 101.07 Ru.pbe-n-van.UPF Pd 106.4 Pd.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS (crystal) Ru 0.50 0.0 0.00 0 0 0 Ru 0.50 0.50 0.00 0 0 0 Ru 0.00 0.50 0.00 0 0 0 Ru 0.333333 0.1666667 0.50 0 0 0 Ru 0.833333 0.1666667 0.50 0 0 0 Ru 0.833333 0.6666667 0.50 0 0 0 Pd 0.00 0.00 0.00 0 0 0 Pd 0.333333 0.6666667 0.50 0 0 0 K_POINTS AUTOMATIC 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < PdRu3.scf.in <http://PdRu3.scf.in> > PdRu3.scf.out $ECHO " done" # phonons cat > PdRu3.phG.in <http://PdRu3.phG.in> << EOF phonons of PdRu3 at Gamma &inputph tr2_ph=1.0d-12, prefix='PdRu3', amass(2)=106.4, amass(1)=101.07, outdir='$TMP_DIR/', fildyn='PdRu3.dynG', /0.0 0.0 0.0 EOF $ECHO " running the phonon calculation at Gamma...\c" $PH_COMMAND < PdRu3.phG.in <http://PdRu3.phG.in> > PdRu3.phG.out $ECHO " done" # These are k-points of a (444) uniform grid in the irreducible # Brillouin Zone of the bcc lattice (Gamma is treated separately) /bin/rm PdRu3.nscf.out PdRu3.ph.out qpoints="0.0000000,0.0000000,0.3152585\ 0.0000000,0.0000000,-0.6305170\ 0.0000000,0.2886751,0.0000000\ 0.0000000,0.2886751,0.3152585\ 0.0000000,0.2886751,-0.6305170\ 0.0000000,-0.5773503,0.0000000\ 0.0000000,-0.5773503,0.3152585\ 0.0000000,-0.5773503,-0.6305170\ 0.2500000,0.4330127,0.0000000\ 0.2500000,0.4330127,0.3152585\ 0.2500000,0.4330127,-0.6305170" for qpoint in $qpoints ; do # non self-consistent calculation qx=`$ECHO $qpoint | cut -d, -f1` qy=`$ECHO $qpoint | cut -d, -f2` qz=`$ECHO $qpoint | cut -d, -f3` cat > PdRu3.nscf.in <http://PdRu3.nscf.in> << EOF &control calculation='phonon' restart_mode='from_scratch', prefix='PdRu3', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 4, celldm(1) = 10.44, celldm(3)= 0.793 , nat= 8, ntyp= 2, ecutwfc =30.0, ecutrho = 300.0, occupations='smearing',degauss=0.02, smearing='marzari-vanderbilt' / &electrons conv_thr = 1.0d-8 mixing_beta = 0.3 mixing_mode = 'plain' diagonalization='david' mixing_ndim=8 / &phonon xqq(1) = $qx, xqq(2) = $qy, xqq(3) = $qz / ATOMIC_SPECIES Ru 101.07 Ru.pbe-n-van.UPF Pd 106.4 Pd.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS (crystal) Ru 0.50 0.0 0.00 0 0 0 Ru 0.50 0.50 0.00 0 0 0 Ru 0.00 0.50 0.00 0 0 0 Ru 0.333333 0.1666667 0.50 0 0 0 Ru 0.833333 0.1666667 0.50 0 0 0 Ru 0.833333 0.6666667 0.50 0 0 0 Pd 0.00 0.00 0.00 0 0 0 Pd 0.333333 0.6666667 0.50 0 0 0 K_POINTS AUTOMATIC 8 8 8 0 0 0 EOF $ECHO " running the nscf calculation at q=$qpoint...\c" $PW_COMMAND < PdRu3.nscf.in <http://PdRu3.nscf.in> >> PdRu3.nscf.out $ECHO " done" # phonon calculation cat > PdRu3.ph.in <http://PdRu3.ph.in> << EOF phonons of PdRu3 at $qpoint &inputph tr2_ph=1.0d-12, prefix='PdRu3', amass(2)=106.4, amass(1)=101.07, outdir='$TMP_DIR/', fildyn='dyn.$qpoint' alpha_mix(1)=0.3 / $qpoint EOF $ECHO " running the phonon calculation at q=$qpoint...\c" $PH_COMMAND < PdRu3.ph.in <http://PdRu3.ph.in> >> PdRu3.ph.out $ECHO " done" done $ECHO $ECHO "$CURRENT_DIR: done" ******************** to get the force constants ******** # how to run execubles Q2R_COMMAND="mpirun -np 8 $BIN_DIR/q2r.x " $ECHO $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO cat > q2r.in <http://q2r.in> << EOF &input nr1=4, nr2=4, nr3=4, fild='pd3ru444.fc' / 12 pd3ru.dynGdyn.0.0000000,0.0000000,0.3152585dyn.0.0000000,0.0000000,-0.6305170dyn.0.0000000,0.2886751,0.0000000dyn.0.0000000,0.2886751,0.3152585dyn.0.0000000,0.2886751,-0.6305170dyn.0.0000000,-0.5773503,0.0000000dyn.0.0000000,-0.5773503,0.3152585dyn.0.0000000,-0.5773503,-0.6305170dyn.0.2500000,0.4330127,0.0000000dyn.0.2500000,0.4330127,0.3152585dyn.0.2500000,0.4330127,-0.6305170 EOF $ECHO "transforming C(q)=>C(R)...\c" $Q2R_COMMAND < q2r.in <http://q2r.in> > q2r.out $ECHO "done" $ECHO $ECHO "$CURRENT_DIR: done" ***************** to get the phonon DOS ********* # how to run execubles MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" $ECHO $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO cat >phdos.in <http://phdos.in> <<EOF &input asr=.true., dos =.true., amass(2)=106.4,amass(1)=101.07, flfrc='Pd3Ru444.fc',fldos='Pd3Ru.phdos',nk1=20,nk2=20,nk3=20 / EOF $ECHO " calculating phonon DOS...\c" $MATDYN_COMMAND < phdos.in <http://phdos.in> > phdos.out $ECHO " done " $ECHO $ECHO "$CURRENT_DIR: done" -- ============================= Yi Kong Department of MSE Tsinghua University PR China, 100084 ============================= -------------- next part -------------- An HTML attachment was scrubbed... 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