# # the sequence of datasets makes the ground states and # all of the explicit perturbations of the alpha-Sn (O7h) # in all directions, for the qpoints in a 2x2x2 grid. # ndtset 22 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 # # DATASET 1 : make ground state wavefunctions and density # iscf 3 kptopt1 3 tolwfr1 1.0d-14 prtden1 1 nline1 8 ! This is to expedite the convergence of higher-lying bands # # qpoint Gamma # # DATASET 2: construct the wavefunctions at k+q (same as at k, but kept for similarity to the other qpoints). # iscf2 -3 tolwfr2 1.0d-14 getden2 1 kptopt2 3 nqpt2 1 qpt2 0.0 0.0 0.0 # # DATASET 3,4,5, 6,7,8: perturbation at q=Gamma along reduced direction 1,2,3 # rfatpol3 1 1 rfdir3 1 0 0 rfphon3 1 tolvrs3 1.0e-5 getwfk3 1 getwfq3 2 kptopt3 3 nqpt3 1 qpt3 0.0 0.0 0.0 rfatpol4 1 1 rfdir4 0 1 0 rfphon4 1 tolvrs4 1.0e-5 getwfk4 1 getwfq4 2 kptopt4 3 nqpt4 1 qpt4 0.0 0.0 0.0 rfatpol5 1 1 rfdir5 0 0 1 rfphon5 1 tolvrs5 1.0e-5 getwfk5 1 getwfq5 2 kptopt5 3 nqpt5 1 qpt5 0.0 0.0 0.0 rfatpol6 2 2 rfdir6 1 0 0 rfphon6 1 tolvrs6 1.0e-5 getwfk6 1 getwfq6 2 kptopt6 3 nqpt6 1 qpt6 0.0 0.0 0.0 rfatpol7 2 2 rfdir7 0 1 0 rfphon7 1 tolvrs7 1.0e-5 getwfk7 1 getwfq7 2 kptopt7 3 nqpt7 1 qpt7 0.0 0.0 0.0 rfatpol8 2 2 rfdir8 0 0 1 rfphon8 1 tolvrs8 1.0e-5 getwfk8 1 getwfq8 2 kptopt8 3 nqpt8 1 qpt8 0.0 0.0 0.0 # # qpoint X= 1/2 0 0 # # DATASET 9: construct the wavefunctions at k+q # iscf9 -3 tolwfr9 1.0d-14 getden9 1 kptopt9 3 nqpt9 1 qpt9 0.5 0.0 0.0 # # DATASET 10,11,12, 13,14,15: perturbation along reduced direction 1,2,3 # rfatpol10 1 1 rfdir10 1 0 0 rfphon10 1 tolvrs10 1.0e-5 getwfk10 1 getwfq10 9 kptopt10 3 nqpt10 1 qpt10 0.5 0.0 0.0 rfatpol11 1 1 rfdir11 0 1 0 rfphon11 1 tolvrs11 1.0e-5 getwfk11 1 getwfq11 9 kptopt11 3 nqpt11 1 qpt11 0.5 0.0 0.0 rfatpol12 1 1 rfdir12 0 0 1 rfphon12 1 tolvrs12 1.0e-5 getwfk12 1 getwfq12 9 kptopt12 3 nqpt12 1 qpt12 0.5 0.0 0.0 rfatpol13 2 2 rfdir13 1 0 0 rfphon13 1 tolvrs13 1.0e-5 getwfk13 1 getwfq13 9 kptopt13 3 nqpt13 1 qpt13 0.5 0.0 0.0 rfatpol14 2 2 rfdir14 0 1 0 rfphon14 1 tolvrs14 1.0e-5 getwfk14 1 getwfq14 9 kptopt14 3 nqpt14 1 qpt14 0.5 0.0 0.0 rfatpol15 2 2 rfdir15 0 0 1 rfphon15 1 tolvrs15 1.0e-5 getwfk15 1 getwfq15 9 kptopt15 3 nqpt15 1 qpt15 0.5 0.0 0.0 # # qpoint X= 1/2 1/2 0 # # DATASET 16: construct the wavefunctions at k+q # iscf16 -3 tolwfr16 1.0d-14 getden16 1 kptopt16 3 nqpt16 1 qpt16 0.5 0.5 0.0 # # DATASET 17,18,19, 20,21,22: perturbation along reduced direction 1,2,3 # rfatpol17 1 1 rfdir17 1 0 0 rfphon17 1 tolvrs17 1.0e-5 getwfk17 1 getwfq17 16 kptopt17 3 nqpt17 1 qpt17 0.5 0.5 0.0 rfatpol18 1 1 rfdir18 0 1 0 rfphon18 1 tolvrs18 1.0e-5 getwfk18 1 getwfq18 16 kptopt18 3 nqpt18 1 qpt18 0.5 0.5 0.0 rfatpol19 1 1 rfdir19 0 0 1 rfphon19 1 tolvrs19 1.0e-5 getwfk19 1 getwfq19 16 kptopt19 3 nqpt19 1 qpt19 0.5 0.5 0.0 rfatpol20 2 2 rfdir20 1 0 0 rfphon20 1 tolvrs20 1.0e-5 getwfk20 1 getwfq20 16 kptopt20 3 nqpt20 1 qpt20 0.5 0.5 0.0 rfatpol21 2 2 rfdir21 0 1 0 rfphon21 1 tolvrs21 1.0e-5 getwfk21 1 getwfq21 16 kptopt21 3 nqpt21 1 qpt21 0.5 0.5 0.0 rfatpol22 2 2 rfdir22 0 0 1 rfphon22 1 tolvrs22 1.0e-5 getwfk22 1 getwfq22 16 kptopt22 3 nqpt22 1 qpt22 0.5 0.5 0.0 ###################################################################################################################### # Common data # acell 3*12.207 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 natom 2 typat 1 1 xred 0.00 0.00 0.00 0.25 0.25 0.25 ntypat 1 znucl 50 ngkpt 4 4 4 #nshiftk 1 #shiftk 0.0 0.0 0.0 nband 10 ecut 4.0 occopt 7 tsmear 0.01 ixc 1 nstep 800 diemix 0.7