Copyright The Royal Society of Chemistry First-principles study of pressure-induced phase transformation in a rare-earth formate framework Soumya S. Bhat,Wei Li, Anthony K. Cheetham, Umesh V. Waghmare, and Upadrasta Ramamurty* Department of Materials Engineering Indian Institute of Science Bangalore 560012, India Submitted to Physical Chemistry Chemical Physics Input files for Quantum Espresso code 1. Phase 1: &CONTROL title = 'Phase-1' , calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './tmp/' , pseudo_dir = './pseudo/', prefix = 'Phase-1', tstress = .true. , tprnfor = .true. , nstep = 300 / &SYSTEM ibrav = 0, nat = 240, ntyp = 5, ecutwfc = 30, ecutrho = 180, occupations='smearing', smearing='fd', degauss=0.006, nbnd=450 / &ELECTRONS electron_maxstep=300, conv_thr = 1.0D-5, mixing_beta = 0.05, mixing_mode='local-TF', mixing_ndim=5 / &ions / &cell press = 0 / ATOMIC_SPECIES Y 88.906 Y.pbe-nsp-van.UPF C 12.0107 C.pbe-van_ak.UPF N 14.0067 N.pbe-van_ak.UPF O 15.9994 O.pbe-van_ak.UPF H 1.00794 H.pbe-van_ak.UPF ATOMIC_POSITIONS {crystal} Y 0.26476699 0.43193099 0.18885300 Y 0.73523301 0.56806898 0.81114697 Y 0.73523301 0.43193099 0.31114700 Y 0.26476699 0.56806898 0.68885303 Y 0.76476699 0.93193102 0.18885300 Y 0.23523301 0.06806901 0.81114697 Y 0.23523301 0.93193102 0.31114700 Y 0.76476699 0.06806901 0.68885303 O 0.11620000 0.45260000 0.23220000 O 0.88380003 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Phase 2: &CONTROL title = 'Phase-2' , calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './tmp/' , pseudo_dir = './pseudo/', prefix = 'Phase-2', tstress = .true. , tprnfor = .true. , nstep = 300 / &SYSTEM ibrav = 0, nat = 240, ntyp = 5, ecutwfc = 30, ecutrho = 180, occupations='smearing', smearing='fd', degauss=0.006, nbnd=450 / &ELECTRONS electron_maxstep=300, conv_thr = 1.0D-5, mixing_beta = 0.05, mixing_mode='local-TF', mixing_ndim=5 / &ions / &cell press = 35 / ATOMIC_SPECIES Y 88.906 Y.pbe-nsp-van.UPF O 15.9994 O.pbe-van_ak.UPF C 12.0107 C.pbe-van_ak.UPF N 14.0067 N.pbe-van_ak.UPF H 1.00794 H.pbe-van_ak.UPF ATOMIC_POSITIONS {crystal} Y 0.267199993 0.064700000 0.330900013 Y 0.732800007 0.935299993 0.669099987 Y 0.732800007 0.064700000 0.169100001 Y 0.267199993 0.935299993 0.830900013 Y 0.767199993 0.564700007 0.330900013 Y 0.232800007 0.435299993 0.669099987 Y 0.232800007 0.564700007 0.169100001 Y 0.767199993 0.435299993 0.830900013 O 0.219999999 0.018999999 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