# Hexagonal Primitive (P6/mmm) AgB2 GS SHIFTK 0 0 0 for E-Ph calculation # The same file as optcell but added: frzfermi, disable intxc ndtset 25 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 # Geometric block spgroup 191 acell 5.7575465890 5.7575465890 7.6902743477 #After OPTCELL with default shiftk angdeg 90 90 120 ntypat 2 znucl 47 5 natom 3 typat 1 2 2 xred 0.000000000000000 0.000000000000000 0.0000000000000 0.333333333333333 0.666666666666667 0.5000000000000 0.666666666666667 0.333333333333333 0.5000000000000 # # Methods and Parameters # intxc 0 #better for fft changed disable for RF calc occopt 3 #added for metalic occupation tsmear 0.01 #later must be optimized brav 4 #added for hexagonal lattice ixc 11 ecut 25.0 ecutsm 0.5 ngkpt 6 6 6 frzfermi 1 nshiftk 1 shiftk 0.0 0.0 0.0 nband 13 # # SCF defined in each dataset # nstep 200 # # DS_1 gs and density calculation # iscf1 3 kptopt1 3 kptgen1 1 tolwfr1 1.0d-20 #important for freqcalc irdwfk1 1 prtden1 1 # # 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: perturbation at q=Gamma along reduced direction 1,2,3 # rfatpol3 3 3 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 3 3 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 3 3 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 # # qpoint 1/3 0 0 # # DATASET 6: construct the wavefunctions at k+q # iscf6 -3 tolwfr6 1.0d-14 getden6 1 kptopt6 3 nqpt6 1 qpt6 1/3 0 0 # # DATASET 7,8,9: perturbation along reduced direction 1,2,3 # rfatpol7 3 3 rfdir7 1 0 0 rfphon7 1 tolvrs7 1.0e-5 getwfk7 1 getwfq7 6 kptopt7 3 nqpt7 1 qpt7 1/3 0 0 rfatpol8 3 3 rfdir8 0 1 0 rfphon8 1 tolvrs8 1.0e-5 getwfk8 1 getwfq8 6 kptopt8 3 nqpt8 1 qpt8 1/3 0 0 rfatpol9 3 3 rfdir9 0 0 1 rfphon9 1 tolvrs9 1.0e-5 getwfk9 1 getwfq9 6 kptopt9 3 nqpt9 1 qpt9 1/3 0 0 # # qpoint 1/3 1/3 0 # # DATASET 10: construct the wavefunctions at k+q # iscf10 -3 tolwfr10 1.0d-14 getden10 1 kptopt10 3 nqpt10 1 qpt10 1/3 1/3 0 # # DATASET 11, 12, 13 perturbation along reduced direction 1,2,3 # rfatpol11 3 3 rfdir11 1 0 0 rfphon11 1 tolvrs11 1.0e-5 getwfk11 1 getwfq11 10 kptopt11 3 nqpt11 1 qpt11 1/3 1/3 0 rfatpol12 3 3 rfdir12 0 1 0 rfphon12 1 tolvrs12 1.0e-5 getwfk12 1 getwfq12 10 kptopt12 3 nqpt12 1 qpt12 1/3 1/3 0 rfatpol13 3 3 rfdir13 0 0 1 rfphon13 1 tolvrs13 1.0e-5 getwfk13 1 getwfq13 10 kptopt13 3 nqpt13 1 qpt13 1/3 1/3 0 # # qpoint 0 0 1/3 # # DATASET 14: construct the wavefunctions at k+q # iscf14 -3 tolwfr14 1.0d-14 getden14 1 kptopt14 3 nqpt14 1 qpt14 0 0 1/3 # # DATASET 15, 16, 17 perturbation along reduced direction 1,2,3 # rfatpol15 3 3 rfdir15 1 0 0 rfphon15 1 tolvrs15 1.0e-5 getwfk15 1 getwfq15 14 kptopt15 3 nqpt15 1 qpt15 0 0 1/3 rfatpol16 3 3 rfdir16 0 1 0 rfphon16 1 tolvrs16 1.0e-5 getwfk16 1 getwfq16 14 kptopt16 3 nqpt16 1 qpt16 0 0 1/3 rfatpol17 3 3 rfdir17 0 0 1 rfphon17 1 tolvrs17 1.0e-5 getwfk17 1 getwfq17 14 kptopt17 3 nqpt17 1 qpt17 0 0 1/3 # # qpoint 1/3 0 1/3 # # DATASET 18: construct the wavefunctions at k+q # iscf18 -3 tolwfr18 1.0d-14 getden18 1 kptopt18 3 nqpt18 1 qpt18 1/3 0 1/3 # # DATASET 19, 20, 21 perturbation along reduced direction 1,2,3 # rfatpol19 3 3 rfdir19 1 0 0 rfphon19 1 tolvrs19 1.0e-5 getwfk19 1 getwfq19 18 kptopt19 3 nqpt19 1 qpt19 1/3 0 1/3 rfatpol20 3 3 rfdir20 0 1 0 rfphon20 1 tolvrs20 1.0e-5 getwfk20 1 getwfq20 18 kptopt20 3 nqpt20 1 qpt20 1/3 0 1/3 rfatpol21 3 3 rfdir21 0 0 1 rfphon21 1 tolvrs21 1.0e-5 getwfk21 1 getwfq21 18 kptopt21 3 nqpt21 1 qpt21 1/3 0 1/3 # # qpoint 1/3 1/3 1/3 # # DATASET 22: construct the wavefunctions at k+q # iscf22 -3 tolwfr22 1.0d-14 getden22 1 kptopt22 3 nqpt22 1 qpt22 1/3 1/3 1/3 # # DATASET 23, 24, 25 perturbation along reduced direction 1,2,3 # rfatpol23 3 3 rfdir23 1 0 0 rfphon23 1 tolvrs23 1.0e-5 getwfk23 1 getwfq23 22 kptopt23 3 nqpt23 1 qpt23 1/3 1/3 1/3 rfatpol24 3 3 rfdir24 0 1 0 rfphon24 1 tolvrs24 1.0e-5 getwfk24 1 getwfq24 22 kptopt24 3 nqpt24 1 qpt24 1/3 1/3 1/3 rfatpol25 3 3 rfdir25 0 0 1 rfphon25 1 tolvrs25 1.0e-5 getwfk25 1 getwfq25 22 kptopt25 3 nqpt25 1 qpt25 1/3 1/3 1/3