ndtset 33 #localrdwf 0 accesswff 1 # Dataset 1: make ground state wavefunctions and density iscf 3 kptopt1 3 tolwfr1 1.0d-20 prtden1 1 nline1 8 ## qpoint: Gamma # Dataset 2: construct the wavefuntions at k+q iscf2 -3 tolwfr2 1.0d-22 getden2 1 kptopt2 3 nqpt2 1 qpt2 0.0 0.0 0.0 # Dataset 3,4,5: perturbation at q=Gamma along reduced direction 1,2,3 rfatpol3 1 2 rfdir3 1 0 0 rfphon3 1 tolvrs3 1.0e-10 getwfk3 1 getwfq3 2 kptopt3 3 nqpt3 1 qpt3 0.0 0.0 0.0 rfatpol4 1 2 rfdir4 0 1 0 rfphon4 1 tolvrs4 1.0e-10 getwfk4 1 getwfq4 2 kptopt4 3 nqpt4 1 qpt4 0.0 0.0 0.0 rfatpol5 1 2 rfdir5 0 0 1 rfphon5 1 tolvrs5 1.0e-10 getwfk5 1 getwfq5 2 kptopt5 3 nqpt5 1 qpt5 0.0 0.0 0.0 ## qpoint 1/4 0 0 # DATASET 6: construct the wavefunctions at k+q iscf6 -3 tolwfr6 1.0d-22 getden6 1 kptopt6 3 nqpt6 1 qpt6 0.25 0.00 0.00 # DATASET 7,8,9: perturbation along reduced direction 1,2,3 rfatpol7 1 2 rfdir7 1 0 0 rfphon7 1 tolvrs7 1.0e-10 getwfk7 1 getwfq7 6 kptopt7 3 nqpt7 1 qpt7 0.25 0.0 0.0 rfatpol8 1 2 rfdir8 0 1 0 rfphon8 1 tolvrs8 1.0e-10 getwfk8 1 getwfq8 6 kptopt8 3 nqpt8 1 qpt8 0.25 0.0 0.0 rfatpol9 1 2 rfdir9 0 0 1 rfphon9 1 tolvrs9 1.0e-10 getwfk9 1 getwfq9 6 kptopt9 3 nqpt9 1 qpt9 0.25 0.0 0.0 # qpoint 1/2 0 0 # DATASET 10: construct the wavefunctions at k+q iscf10 -3 tolwfr10 1.0d-22 getden10 1 kptopt10 3 nqpt10 1 qpt10 0.5 0.0 0.0 # DATASET 11,12,13: perturbation along reduced direction 1,2,3 rfatpol11 1 2 rfdir11 1 0 0 rfphon11 1 tolvrs11 1.0e-10 getwfk11 1 getwfq11 10 kptopt11 3 nqpt11 1 qpt11 0.5 0.0 0.0 rfatpol12 1 2 rfdir12 0 1 0 rfphon12 1 tolvrs12 1.0e-10 getwfk12 1 getwfq12 10 kptopt12 3 nqpt12 1 qpt12 0.5 0.0 0.0 rfatpol13 1 2 rfdir13 0 0 1 rfphon13 1 tolvrs13 1.0e-10 getwfk13 1 getwfq13 10 kptopt13 3 nqpt13 1 qpt13 0.5 0.0 0.0 # qpoint 1/4 1/4 0 # DATASET 14: construct the wavefunctions at k+q iscf14 -3 tolwfr14 1.0d-22 getden14 1 kptopt14 3 nqpt14 1 qpt14 0.25 0.25 0.00 # DATASET 15,16,17: perturbation along reduced direction 1,2,3 rfatpol15 1 2 rfdir15 1 0 0 rfphon15 1 tolvrs15 1.0e-10 getwfk15 1 getwfq15 14 kptopt15 3 nqpt15 1 qpt15 0.25 0.25 0.00 rfatpol16 1 2 rfdir16 0 1 0 rfphon16 1 tolvrs16 1.0e-10 getwfk16 1 getwfq16 14 kptopt16 3 nqpt16 1 qpt16 0.25 0.25 0.00 rfatpol17 1 2 rfdir17 0 0 1 rfphon17 1 tolvrs17 1.0e-10 getwfk17 1 getwfq17 14 kptopt17 3 nqpt17 1 qpt17 0.25 0.25 0.00 # qpoint 1/2 1/4 0 # DATASET 18: construct the wavefunctions at k+q iscf18 -3 tolwfr18 1.0d-22 getden18 1 kptopt18 3 nqpt18 1 qpt18 0.50 0.25 0.00 # DATASET 19,20,21: perturbation along reduced direction 1,2,3 rfatpol19 1 2 rfdir19 1 0 0 rfphon19 1 tolvrs19 1.0e-10 getwfk19 1 getwfq19 18 kptopt19 3 nqpt19 1 qpt19 0.5 0.25 0.00 rfatpol20 1 2 rfdir20 0 1 0 rfphon20 1 tolvrs20 1.0e-10 getwfk20 1 getwfq20 18 kptopt20 3 nqpt20 1 qpt20 0.5 0.25 0.00 rfatpol21 1 2 rfdir21 0 0 1 rfphon21 1 tolvrs21 1.0e-10 getwfk21 1 getwfq21 18 kptopt21 3 nqpt21 1 qpt21 0.5 0.25 0.00 # qpoint -1/4 1/4 0 # DATASET 22: construct the wavefunctions at k+q iscf22 -3 tolwfr22 1.0d-22 getden22 1 kptopt22 3 nqpt22 1 qpt22 -0.25 0.25 0.00 # DATASET 23,24,25: perturbation along reduced direction 1,2,3 rfatpol23 1 2 rfdir23 1 0 0 rfphon23 1 tolvrs23 1.0e-10 getwfk23 1 getwfq23 22 kptopt23 3 nqpt23 1 qpt23 -0.25 0.25 0.00 rfatpol24 1 2 rfdir24 0 1 0 rfphon24 1 tolvrs24 1.0e-10 getwfk24 1 getwfq24 22 kptopt24 3 nqpt24 1 qpt24 -0.25 0.25 0.00 rfatpol25 1 2 rfdir25 0 0 1 rfphon25 1 tolvrs25 1.0e-10 getwfk25 1 getwfq25 22 kptopt25 3 nqpt25 1 qpt25 -0.25 0.25 0.00 # qpoint 1/2 1/2 0 # DATASET 26: construct the wavefunctions at k+q iscf26 -3 tolwfr26 1.0d-22 getden26 1 kptopt26 3 nqpt26 1 qpt26 0.5 0.5 0.0 # DATASET 27,28,29: perturbation along reduced direction 1,2,3 rfatpol27 1 2 rfdir27 1 0 0 rfphon27 1 tolvrs27 1.0e-10 getwfk27 1 getwfq27 26 kptopt27 3 nqpt27 1 qpt27 0.5 0.5 0.0 rfatpol28 1 2 rfdir28 0 1 0 rfphon28 1 tolvrs28 1.0e-10 getwfk28 1 getwfq28 26 kptopt28 3 nqpt28 1 qpt28 0.5 0.5 0.00 rfatpol29 1 2 rfdir29 0 0 1 rfphon29 1 tolvrs29 1.0e-10 getwfk29 1 getwfq29 26 kptopt29 3 nqpt29 1 qpt29 0.5 0.5 0.0 # qpoint -1/4 1/2 1/4 # DATASET 30: construct the wavefunctions at k+q iscf30 -3 tolwfr30 1.0d-22 getden30 1 kptopt30 3 nqpt30 1 qpt30 -0.25 0.5 0.25 # DATASET 31,32,33: perturbation along reduced direction 1,2,3 rfatpol31 1 2 rfdir31 1 0 0 rfphon31 1 tolvrs31 1.0e-10 getwfk31 1 getwfq31 30 kptopt31 3 nqpt31 1 qpt31 -0.25 0.5 0.25 rfatpol32 1 2 rfdir32 0 1 0 rfphon32 1 tolvrs32 1.0e-10 getwfk32 1 getwfq32 30 kptopt32 3 nqpt32 1 qpt32 -0.25 0.5 0.25 rfatpol33 1 2 rfdir33 0 0 1 rfphon33 1 tolvrs33 1.0e-10 getwfk33 1 getwfq33 30 kptopt33 3 nqpt33 1 qpt33 -0.25 0.5 0.25 ## Common data ngkpt 4 4 4 nshiftk 1 shiftk 0.0 0.0 0.0 ecut 10.0 nband 10 acell 3*10.6836 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 natom 2 ntypat 2 typat 1 2 znucl 31 33 xred 3*0.00d0 3*0.25d0 nstep 100