#### PHONON PERT FOR QPOINT NUMBER 3, QPT = 0.25 0.25 0.0 ndtset 2 autoparal 1 pp_dirpath "/projects/ngmd/tyst3273/program_files/JTH-LDA-atomicdata-1.1/ATOMICDATA/" pseudos "Y.LDA_PW-JTH.xml,Ba.LDA_PW-JTH.xml,Cu.LDA_PW-JTH.xml,O.LDA_PW-JTH.xml" ntypat 4 natom 12 typat 1 2 2 3 3 3 4 4 4 4 4 4 znucl 39 56 29 8 acell 3.8715 3.8715 11.738 Angstrom rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 xred 0.5 0.5 0.5 0.5 0.5 0.197570882616 0.5 0.5 0.802429117384 0.0 0.0 0.368500187786 -0.0 -0.0 0.631499812214 0.0 0.0 -0.0 0.0 0.5 0.620376898913 0.5 0.0 0.379623101087 0.5 0.0 0.620376898913 -0.0 -0.0 0.150258429887 0.0 0.5 0.379623101087 0.0 0.0 0.849741570113 nband 80 nsppol 1 nspden 1 spinat 36*0 ngkpt 20 20 10 nshiftk 1 shiftk 0 0 0 ecut 650 eV pawecutdg 1200 eV nstep 100 occopt 7 tsmear 0.05 eV nqpt 1 qpt 0.25 0.25 0.0 prtwf 1 prtden 0 kptopt 3 # nscf k+q getden_filepath1 "../../ground_state/gs.o_DS1_DEN" iscf1 -2 tolwfr1 1.0d-20 # pert SCF getwfk_filepath2 "../../ground_state/gs.o_DS1_WFK" prtwf2 0 getwfq2 -1 rfphon2 1 rfdir2 1 1 1 rfatpol2 1 12 tolvrs2 1.0d-10