ndtset 97 prtvol 1 # Dataset 1: make ground state wavefunctions and density iscf 7 kptopt1 3 tolwfr1 1.0d-20 prtden1 1 nline1 8 ## qpoint: 0 0 0 # Dataset 2: construct the wavefuntions at k+q iscf2 -3 tolwfr2 1.0d-20 getden2 1 kptopt2 3 nqpt2 1 qpt2 0.0 0.0 0.0 prtdos2 2 dosdeltae 0.001 # 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-8 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-8 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-8 getwfk5 1 getwfq5 2 kptopt5 3 nqpt5 1 qpt5 0.0 0.0 0.0 ## qpoint 1/8 0 0 # DATASET 6: construct the wavefunctions at k+q iscf6 -3 tolwfr6 1.0d-20 getden6 1 kptopt6 3 nqpt6 1 qpt6 0.125 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-8 getwfk7 1 getwfq7 6 kptopt7 3 nqpt7 1 qpt7 0.125 0.0 0.0 rfatpol8 1 2 rfdir8 0 1 0 rfphon8 1 tolvrs8 1.0e-8 getwfk8 1 getwfq8 6 kptopt8 3 nqpt8 1 qpt8 0.125 0.0 0.0 rfatpol9 1 2 rfdir9 0 0 1 rfphon9 1 tolvrs9 1.0e-8 getwfk9 1 getwfq9 6 kptopt9 3 nqpt9 1 qpt9 0.125 0.0 0.0 ## qpoint 1/4 0 0 # DATASET 10: construct the wavefunctions at k+q iscf10 -3 tolwfr10 1.0d-20 getden10 1 kptopt10 3 nqpt10 1 qpt10 0.25 0.00 0.00 # DATASET 11,12,13: perturbation along reduced direction 1,2,3 rfatpol11 1 2 rfdir11 1 0 0 rfphon11 1 tolvrs11 1.0e-8 getwfk11 1 getwfq11 10 kptopt11 3 nqpt11 1 qpt11 0.25 0.0 0.0 rfatpol12 1 2 rfdir12 0 1 0 rfphon12 1 tolvrs12 1.0e-8 getwfk12 1 getwfq12 10 kptopt12 3 nqpt12 1 qpt12 0.25 0.0 0.0 rfatpol13 1 2 rfdir13 0 0 1 rfphon13 1 tolvrs13 1.0e-8 getwfk13 1 getwfq13 10 kptopt13 3 nqpt13 1 qpt13 0.25 0.0 0.0 ## qpoint 3/8 0 0 # DATASET 14: construct the wavefunctions at k+q iscf14 -3 tolwfr14 1.0d-20 getden14 1 kptopt14 3 nqpt14 1 qpt14 0.375 0.00 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-8 getwfk15 1 getwfq15 14 kptopt15 3 nqpt15 1 qpt15 0.375 0.00 0.00 rfatpol16 1 2 rfdir16 0 1 0 rfphon16 1 tolvrs16 1.0e-8 getwfk16 1 getwfq16 14 kptopt16 3 nqpt16 1 qpt16 0.375 0.00 0.00 rfatpol17 1 2 rfdir17 0 0 1 rfphon17 1 tolvrs17 1.0e-8 getwfk17 1 getwfq17 14 kptopt17 3 nqpt17 1 qpt17 0.375 0.00 0.00 # qpoint 1/2 0 0 # DATASET 18: construct the wavefunctions at k+q iscf18 -3 tolwfr18 1.0d-20 getden18 1 kptopt18 3 nqpt18 1 qpt18 0.5 0.0 0.0 # DATASET 19,20,21: perturbation along reduced direction 1,2,3 rfatpol19 1 2 rfdir19 1 0 0 rfphon19 1 tolvrs19 1.0e-8 getwfk19 1 getwfq19 18 kptopt19 3 nqpt19 1 qpt19 0.5 0.0 0.0 rfatpol20 1 2 rfdir20 0 1 0 rfphon20 1 tolvrs20 1.0e-8 getwfk20 1 getwfq20 18 kptopt20 3 nqpt20 1 qpt20 0.5 0.0 0.0 rfatpol21 1 2 rfdir21 0 0 1 rfphon21 1 tolvrs21 1.0e-8 getwfk21 1 getwfq21 18 kptopt21 3 nqpt21 1 qpt21 0.5 0.0 0.0 # qpoint 1/8 1/8 0 # DATASET 22: construct the wavefunctions at k+q iscf22 -3 tolwfr22 1.0d-20 getden22 1 kptopt22 3 nqpt22 1 qpt22 0.125 0.125 0.0 # DATASET 23,24,25: perturbation along reduced direction 1,2,3 rfatpol23 1 2 rfdir23 1 0 0 rfphon23 1 tolvrs23 1.0e-8 getwfk23 1 getwfq23 22 kptopt23 3 nqpt23 1 qpt23 0.125 0.125 0.0 rfatpol24 1 2 rfdir24 0 1 0 rfphon24 1 tolvrs24 1.0e-8 getwfk24 1 getwfq24 22 kptopt24 3 nqpt24 1 qpt24 0.125 0.125 0.0 rfatpol25 1 2 rfdir25 0 0 1 rfphon25 1 tolvrs25 1.0e-8 getwfk25 1 getwfq25 22 kptopt25 3 nqpt25 1 qpt25 0.125 0.125 0.0 # qpoint 1/4 1/8 0 # DATASET 26: construct the wavefunctions at k+q iscf26 -3 tolwfr26 1.0d-20 getden26 1 kptopt26 3 nqpt26 1 qpt26 0.25 0.125 0.00 # DATASET 27,28,29: perturbation along reduced direction 1,2,3 rfatpol27 1 2 rfdir27 1 0 0 rfphon27 1 tolvrs27 1.0e-8 getwfk27 1 getwfq27 26 kptopt27 3 nqpt27 1 qpt27 0.25 0.125 0.00 rfatpol28 1 2 rfdir28 0 1 0 rfphon28 1 tolvrs28 1.0e-8 getwfk28 1 getwfq28 26 kptopt28 3 nqpt28 1 qpt28 0.25 0.125 0.00 rfatpol29 1 2 rfdir29 0 0 1 rfphon29 1 tolvrs29 1.0e-8 getwfk29 1 getwfq29 26 kptopt29 3 nqpt29 1 qpt29 0.25 0.125 0.00 # qpoint 3/8 1/8 0 # DATASET 30: construct the wavefunctions at k+q iscf30 -3 tolwfr30 1.0d-20 getden30 1 kptopt30 3 nqpt30 1 qpt30 0.375 0.125 0.00 # DATASET 31,32,33: perturbation along reduced direction 1,2,3 rfatpol31 1 2 rfdir31 1 0 0 rfphon31 1 tolvrs31 1.0e-8 getwfk31 1 getwfq31 30 kptopt31 3 nqpt31 1 qpt31 0.375 0.125 0.00 rfatpol32 1 2 rfdir32 0 1 0 rfphon32 1 tolvrs32 1.0e-8 getwfk32 1 getwfq32 30 kptopt32 3 nqpt32 1 qpt32 0.375 0.125 0.00 rfatpol33 1 2 rfdir33 0 0 1 rfphon33 1 tolvrs33 1.0e-8 getwfk33 1 getwfq33 30 kptopt33 3 nqpt33 1 qpt33 0.375 0.125 0.00 # qpoint 1/2 1/8 0 # DATASET 34: construct the wavefunctions at k+q iscf34 -3 tolwfr34 1.0d-20 getden34 1 kptopt34 3 nqpt34 1 qpt34 0.5 0.125 0.00 # DATASET 35,36,37: perturbation along reduced direction 1,2,3 rfatpol35 1 2 rfdir35 1 0 0 rfphon35 1 tolvrs35 1.0e-8 getwfk35 1 getwfq35 34 kptopt35 3 nqpt35 1 qpt35 0.5 0.125 0.00 rfatpol36 1 2 rfdir36 0 1 0 rfphon36 1 tolvrs36 1.0e-8 getwfk36 1 getwfq36 34 kptopt36 3 nqpt36 1 qpt36 0.5 0.125 0.00 rfatpol37 1 2 rfdir37 0 0 1 rfphon37 1 tolvrs37 1.0e-8 getwfk37 1 getwfq37 34 kptopt37 3 nqpt37 1 qpt37 0.5 0.125 0.00 # qpoint -3/8 1/8 0 # DATASET 38: construct the wavefunctions at k+q iscf38 -3 tolwfr38 1.0d-20 getden38 1 kptopt38 3 nqpt38 1 qpt38 -0.375 0.125 0.00 # DATASET 39,40,41: perturbation along reduced direction 1,2,3 rfatpol39 1 2 rfdir39 1 0 0 rfphon39 1 tolvrs39 1.0e-8 getwfk39 1 getwfq39 38 kptopt39 3 nqpt39 1 qpt39 -0.375 0.125 0.00 rfatpol40 1 2 rfdir40 0 1 0 rfphon40 1 tolvrs40 1.0e-8 getwfk40 1 getwfq40 38 kptopt40 3 nqpt40 1 qpt40 -0.375 0.125 0.00 rfatpol41 1 2 rfdir41 0 0 1 rfphon41 1 tolvrs41 1.0e-8 getwfk41 1 getwfq41 38 kptopt41 3 nqpt41 1 qpt41 -0.375 0.125 0.00 # qpoint -1/4 1/8 0 # DATASET 42: construct the wavefunctions at k+q iscf42 -3 tolwfr42 1.0d-20 getden42 1 kptopt42 3 nqpt42 1 qpt42 -0.25 0.125 0.00 # DATASET 43,44,45: perturbation along reduced direction 1,2,3 rfatpol43 1 2 rfdir43 1 0 0 rfphon43 1 tolvrs43 1.0e-8 getwfk43 1 getwfq43 42 kptopt43 3 nqpt43 1 qpt43 -0.25 0.125 0.00 rfatpol44 1 2 rfdir44 0 1 0 rfphon44 1 tolvrs44 1.0e-8 getwfk44 1 getwfq44 42 kptopt44 3 nqpt44 1 qpt44 -0.25 0.125 0.00 rfatpol45 1 2 rfdir45 0 0 1 rfphon45 1 tolvrs45 1.0e-8 getwfk45 1 getwfq45 42 kptopt45 3 nqpt45 1 qpt45 -0.25 0.125 0.00 # qpoint -1/8 1/8 0 # DATASET 46: construct the wavefunctions at k+q iscf46 -3 tolwfr46 1.0d-20 getden46 1 kptopt46 3 nqpt46 1 qpt46 -0.125 0.125 0.0 # DATASET 47,48,49: perturbation along reduced direction 1,2,3 rfatpol47 1 2 rfdir47 1 0 0 rfphon47 1 tolvrs47 1.0e-8 getwfk47 1 getwfq47 46 kptopt47 3 nqpt47 1 qpt47 -0.125 0.125 0.0 rfatpol48 1 2 rfdir48 0 1 0 rfphon48 1 tolvrs48 1.0e-8 getwfk48 1 getwfq48 46 kptopt48 3 nqpt48 1 qpt48 -0.125 0.125 0.0 rfatpol49 1 2 rfdir49 0 0 1 rfphon49 1 tolvrs49 1.0e-8 getwfk49 1 getwfq49 46 kptopt49 3 nqpt49 1 qpt49 -0.125 0.125 0.0 # qpoint 1/4 1/4 0 # DATASET 50: construct the wavefunctions at k+q iscf50 -3 tolwfr50 1.0d-20 getden50 1 kptopt50 3 nqpt50 1 qpt50 0.25 0.25 0.00 # DATASET 51,52,53: perturbation along reduced direction 1,2,3 rfatpol51 1 2 rfdir51 1 0 0 rfphon51 1 tolvrs51 1.0e-8 getwfk51 1 getwfq51 50 kptopt51 3 nqpt51 1 qpt51 0.25 0.25 0.00 rfatpol52 1 2 rfdir52 0 1 0 rfphon52 1 tolvrs52 1.0e-8 getwfk52 1 getwfq52 50 kptopt52 3 nqpt52 1 qpt52 0.25 0.25 0.00 rfatpol53 1 2 rfdir53 0 0 1 rfphon53 1 tolvrs53 1.0e-8 getwfk53 1 getwfq53 50 kptopt53 3 nqpt53 1 qpt53 0.25 0.25 0.00 # qpoint 3/8 1/4 0 # DATASET 54: construct the wavefunctions at k+q iscf54 -3 tolwfr54 1.0d-20 getden54 1 kptopt54 3 nqpt54 1 qpt54 0.375 0.25 0.00 # DATASET 55,56,57: perturbation along reduced direction 1,2,3 rfatpol55 1 2 rfdir55 1 0 0 rfphon55 1 tolvrs55 1.0e-8 getwfk55 1 getwfq55 54 kptopt55 3 nqpt55 1 qpt55 0.375 0.25 0.00 rfatpol56 1 2 rfdir56 0 1 0 rfphon56 1 tolvrs56 1.0e-8 getwfk56 1 getwfq56 54 kptopt56 3 nqpt56 1 qpt56 0.375 0.25 0.00 rfatpol57 1 2 rfdir57 0 0 1 rfphon57 1 tolvrs57 1.0e-8 getwfk57 1 getwfq57 54 kptopt57 3 nqpt57 1 qpt57 0.375 0.25 0.00 # qpoint 1/2 1/4 0 # DATASET 58: construct the wavefunctions at k+q iscf58 -3 tolwfr58 1.0d-20 getden58 1 kptopt58 3 nqpt58 1 qpt58 0.50 0.25 0.00 # DATASET 59,60,61: perturbation along reduced direction 1,2,3 rfatpol59 1 2 rfdir59 1 0 0 rfphon59 1 tolvrs59 1.0e-8 getwfk59 1 getwfq59 58 kptopt59 3 nqpt59 1 qpt59 0.5 0.25 0.00 rfatpol60 1 2 rfdir60 0 1 0 rfphon60 1 tolvrs60 1.0e-8 getwfk60 1 getwfq60 58 kptopt60 3 nqpt60 1 qpt60 0.5 0.25 0.00 rfatpol61 1 2 rfdir61 0 0 1 rfphon61 1 tolvrs61 1.0e-8 getwfk61 1 getwfq61 58 kptopt61 3 nqpt61 1 qpt61 0.5 0.25 0.00 # qpoint -3/8 1/4 0 # DATASET 62: construct the wavefunctions at k+q iscf62 -3 tolwfr62 1.0d-20 getden62 1 kptopt62 3 nqpt62 1 qpt62 -0.375 0.25 0.00 # DATASET 63,64,65: perturbation along reduced direction 1,2,3 rfatpol63 1 2 rfdir63 1 0 0 rfphon63 1 tolvrs63 1.0e-8 getwfk63 1 getwfq63 62 kptopt63 3 nqpt63 1 qpt63 -0.375 0.25 0.00 rfatpol64 1 2 rfdir64 0 1 0 rfphon64 1 tolvrs64 1.0e-8 getwfk64 1 getwfq64 62 kptopt64 3 nqpt64 1 qpt64 -0.375 0.25 0.00 rfatpol65 1 2 rfdir65 0 0 1 rfphon65 1 tolvrs65 1.0e-8 getwfk65 1 getwfq65 62 kptopt65 3 nqpt65 1 qpt65 -0.375 0.25 0.00 # qpoint -1/4 1/4 0 # DATASET 66: construct the wavefunctions at k+q iscf66 -3 tolwfr66 1.0d-20 getden66 1 kptopt66 3 nqpt66 1 qpt66 -0.25 0.25 0.00 # DATASET 67,68,69: perturbation along reduced direction 1,2,3 rfatpol67 1 2 rfdir67 1 0 0 rfphon67 1 tolvrs67 1.0e-8 getwfk67 1 getwfq67 66 kptopt67 3 nqpt67 1 qpt67 -0.25 0.25 0.00 rfatpol68 1 2 rfdir68 0 1 0 rfphon68 1 tolvrs68 1.0e-8 getwfk68 1 getwfq68 66 kptopt68 3 nqpt68 1 qpt68 -0.25 0.25 0.00 rfatpol69 1 2 rfdir69 0 0 1 rfphon69 1 tolvrs69 1.0e-8 getwfk69 1 getwfq69 66 kptopt69 3 nqpt69 1 qpt69 -0.25 0.25 0.00 # qpoint 3/8 3/8 0 # DATASET 70: construct the wavefunctions at k+q iscf70 -3 tolwfr70 1.0d-20 getden70 1 kptopt70 3 nqpt70 1 qpt70 0.375 0.375 0.00 # DATASET 71,72,73: perturbation along reduced direction 1,2,3 rfatpol71 1 2 rfdir71 1 0 0 rfphon71 1 tolvrs71 1.0e-8 getwfk71 1 getwfq71 70 kptopt71 3 nqpt71 1 qpt71 0.375 0.375 0.00 rfatpol72 1 2 rfdir72 0 1 0 rfphon72 1 tolvrs72 1.0e-8 getwfk72 1 getwfq72 70 kptopt72 3 nqpt72 1 qpt72 0.375 0.375 0.00 rfatpol73 1 2 rfdir73 0 0 1 rfphon73 1 tolvrs73 1.0e-8 getwfk73 1 getwfq73 70 kptopt73 3 nqpt73 1 qpt73 0.375 0.375 0.00 # qpoint 1/2 3/8 0 # DATASET 74: construct the wavefunctions at k+q iscf74 -3 tolwfr74 1.0d-20 getden74 1 kptopt74 3 nqpt74 1 qpt74 0.5 0.375 0.00 # DATASET 75,76,77: perturbation along reduced direction 1,2,3 rfatpol75 1 2 rfdir75 1 0 0 rfphon75 1 tolvrs75 1.0e-8 getwfk75 1 getwfq75 74 kptopt75 3 nqpt75 1 qpt75 0.5 0.375 0.00 rfatpol76 1 2 rfdir76 0 1 0 rfphon76 1 tolvrs76 1.0e-8 getwfk76 1 getwfq76 74 kptopt76 3 nqpt76 1 qpt76 0.5 0.375 0.00 rfatpol77 1 2 rfdir77 0 0 1 rfphon77 1 tolvrs77 1.0e-8 getwfk77 1 getwfq77 74 kptopt77 3 nqpt77 1 qpt77 0.5 0.375 0.00 # qpoint -3/8 3/8 0 # DATASET 78: construct the wavefunctions at k+q iscf78 -3 tolwfr78 1.0d-20 getden78 1 kptopt78 3 nqpt78 1 qpt78 -0.375 0.375 0.00 # DATASET 79,80,81: perturbation along reduced direction 1,2,3 rfatpol79 1 2 rfdir79 1 0 0 rfphon79 1 tolvrs79 1.0e-8 getwfk79 1 getwfq79 78 kptopt79 3 nqpt79 1 qpt79 -0.375 0.375 0.00 rfatpol80 1 2 rfdir80 0 1 0 rfphon80 1 tolvrs80 1.0e-8 getwfk80 1 getwfq80 78 kptopt80 3 nqpt80 1 qpt80 -0.375 0.375 0.00 rfatpol81 1 2 rfdir81 0 0 1 rfphon81 1 tolvrs81 1.0e-8 getwfk81 1 getwfq81 78 kptopt81 3 nqpt81 1 qpt81 -0.375 0.375 0.00 # qpoint 1/2 1/2 0 # DATASET 82: construct the wavefunctions at k+q iscf82 -3 tolwfr82 1.0d-20 getden82 1 kptopt82 3 nqpt82 1 qpt82 0.5 0.5 0.0 # DATASET 83,84,85: perturbation along reduced direction 1,2,3 rfatpol83 1 2 rfdir83 1 0 0 rfphon83 1 tolvrs83 1.0e-8 getwfk83 1 getwfq83 82 kptopt83 3 nqpt83 1 qpt83 0.5 0.5 0.0 rfatpol84 1 2 rfdir84 0 1 0 rfphon84 1 tolvrs84 1.0e-8 getwfk84 1 getwfq84 82 kptopt84 3 nqpt84 1 qpt84 0.5 0.5 0.00 rfatpol85 1 2 rfdir85 0 0 1 rfphon85 1 tolvrs85 1.0e-8 getwfk85 1 getwfq85 82 kptopt85 3 nqpt85 1 qpt85 0.5 0.5 0.0 # qpoint 3/8 1/4 1/8 # DATASET 86: construct the wavefunctions at k+q iscf86 -3 tolwfr86 1.0d-20 getden86 1 kptopt86 3 nqpt86 1 qpt86 0.375 0.25 0.125 # DATASET 87,88,89: perturbation along reduced direction 1,2,3 rfatpol87 1 2 rfdir87 1 0 0 rfphon87 1 tolvrs87 1.0e-8 getwfk87 1 getwfq87 86 kptopt87 3 nqpt87 1 qpt87 0.375 0.25 0.125 rfatpol88 1 2 rfdir88 0 1 0 rfphon88 1 tolvrs88 1.0e-8 getwfk88 1 getwfq88 86 kptopt88 3 nqpt88 1 qpt88 0.375 0.25 0.125 rfatpol89 1 2 rfdir89 0 0 1 rfphon89 1 tolvrs89 1.0e-8 getwfk89 1 getwfq89 86 kptopt89 3 nqpt89 1 qpt89 0.375 0.25 0.125 # qpoint 1/2 1/4 1/8 # DATASET 90: construct the wavefunctions at k+q iscf90 -3 tolwfr90 1.0d-20 getden90 1 kptopt90 3 nqpt90 1 qpt90 0.5 0.25 0.125 # DATASET 91,92,93: perturbation along reduced direction 1,2,3 rfatpol91 1 2 rfdir91 1 0 0 rfphon91 1 tolvrs91 1.0e-8 getwfk91 1 getwfq91 90 kptopt91 3 nqpt91 1 qpt91 0.5 0.25 0.125 rfatpol92 1 2 rfdir92 0 1 0 rfphon92 1 tolvrs92 1.0e-8 getwfk92 1 getwfq92 90 kptopt92 3 nqpt92 1 qpt92 0.5 0.25 0.125 rfatpol93 1 2 rfdir93 0 0 1 rfphon93 1 tolvrs93 1.0e-8 getwfk93 1 getwfq93 90 kptopt93 3 nqpt93 1 qpt93 0.5 0.25 0.125 # qpoint -3/8 1/4 1/8 # DATASET 94: construct the wavefunctions at k+q iscf94 -3 tolwfr94 1.0d-20 getden94 1 kptopt94 3 nqpt94 1 qpt94 -0.375 0.25 0.125 # DATASET 95,96,97: perturbation along reduced direction 1,2,3 rfatpol95 1 2 rfdir95 1 0 0 rfphon95 1 tolvrs95 1.0e-8 getwfk95 1 getwfq95 94 kptopt95 3 nqpt95 1 qpt95 -0.375 0.25 0.125 rfatpol96 1 2 rfdir96 0 1 0 rfphon96 1 tolvrs96 1.0e-8 getwfk96 1 getwfq96 94 kptopt96 3 nqpt96 1 qpt96 -0.375 0.25 0.125 rfatpol97 1 2 rfdir97 0 0 1 rfphon97 1 tolvrs97 1.0e-8 getwfk97 1 getwfq97 94 kptopt97 3 nqpt97 1 qpt97 -0.375 0.25 0.125 # Common data ngkpt 8 8 8 nshftk 1 shiftk 0.0 0.0 0.0 ecut 20.0 acell 3*11.57646 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 ntypat 2 znucl 13 51 natom 2 typat 1 2 xred 0.000 0.000 0.000 0.250 0.250 0.250 nband 10 diemac 10.00 ixc 11 nstep 800