# the sequence of datasets makes the ground states and # all of the explicit perturbations of the single # Al atom in all directions, for the irreducible # qpoints in a 2x2x2 grid. # ndtset 57 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 # # DATASET 1 : make ground state warefunctions and density # # iscf 3 kptopt1 3 tolwfr1 1.0d-22 prtden1 1 #nline1 8 ! This is to expedite the convergence of higher-lying bands # # qpoint 0.00000000E+00 0.00000000E+00 0.00000000E+00 # # 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-22 getden2 1 kptopt2 3 nqpt2 1 qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 # # DATASET 3,4 perturbation at q=0.00000000E+00,0.00000000E+00,0.00000000E+00 along reducted direction 1,2,3 rfatpol3 1 6 rfdir3 1 0 0 rfphon3 1 tolvrs3 1.0d-18 getwfk3 1 getwfq3 2 kptopt3 3 nqpt3 1 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 rfatpol4 1 6 rfdir4 0 1 0 rfphon4 1 tolvrs4 1.0d-18 getwfk4 1 getwfq4 2 kptopt4 3 nqpt4 1 qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 rfatpol5 1 6 rfdir5 0 0 1 rfphon5 1 tolvrs5 1.0d-18 getwfk5 1 getwfq5 2 kptopt5 3 nqpt5 1 qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00 # # qpoint 1.66666667E-01 0.00000000E+00 0.00000000E+00 # # DATASET 6: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf6 -3 tolwfr6 1.0d-22 getden6 1 kptopt6 3 nqpt6 1 qpt6 1.66666667E-01 0.00000000E+00 0.00000000E+00 # # DATASET 7,8 perturbation at q=1.66666667E-01,0.00000000E+00,0.00000000E+00 along reducted direction 1,2,3 rfatpol7 1 6 rfdir7 1 0 0 rfphon7 1 tolvrs7 1.0d-18 getwfk7 1 getwfq7 6 kptopt7 3 nqpt7 1 qpt7 1.66666667E-01 0.00000000E+00 0.00000000E+00 rfatpol8 1 6 rfdir8 0 1 0 rfphon8 1 tolvrs8 1.0d-18 getwfk8 1 getwfq8 6 kptopt8 3 nqpt8 1 qpt8 1.66666667E-01 0.00000000E+00 0.00000000E+00 rfatpol9 1 6 rfdir9 0 0 1 rfphon9 1 tolvrs9 1.0d-18 getwfk9 1 getwfq9 6 kptopt9 3 nqpt9 1 qpt9 1.66666667E-01 0.00000000E+00 0.00000000E+00 # # qpoint 3.33333333E-01 0.00000000E+00 0.00000000E+00 # # DATASET 10: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf10 -3 tolwfr10 1.0d-22 getden10 1 kptopt10 3 nqpt10 1 qpt10 3.33333333E-01 0.00000000E+00 0.00000000E+00 # # DATASET 11,12 perturbation at q=3.33333333E-01,0.00000000E+00,0.00000000E+00 along reducted direction 1,2,3 rfatpol11 1 6 rfdir11 1 0 0 rfphon11 1 tolvrs11 1.0d-18 getwfk11 1 getwfq11 10 kptopt11 3 nqpt11 1 qpt11 3.33333333E-01 0.00000000E+00 0.00000000E+00 rfatpol12 1 6 rfdir12 0 1 0 rfphon12 1 tolvrs12 1.0d-18 getwfk12 1 getwfq12 10 kptopt12 3 nqpt12 1 qpt12 3.33333333E-01 0.00000000E+00 0.00000000E+00 rfatpol13 1 6 rfdir13 0 0 1 rfphon13 1 tolvrs13 1.0d-18 getwfk13 1 getwfq13 10 kptopt13 3 nqpt13 1 qpt13 3.33333333E-01 0.00000000E+00 0.00000000E+00 # # qpoint 5.00000000E-01 0.00000000E+00 0.00000000E+00 # # DATASET 14: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf14 -3 tolwfr14 1.0d-22 getden14 1 kptopt14 3 nqpt14 1 qpt14 5.00000000E-01 0.00000000E+00 0.00000000E+00 # # DATASET 15,16 perturbation at q=5.00000000E-01,0.00000000E+00,0.00000000E+00 along reducted direction 1,2,3 rfatpol15 1 6 rfdir15 1 0 0 rfphon15 1 tolvrs15 1.0d-18 getwfk15 1 getwfq15 14 kptopt15 3 nqpt15 1 qpt15 5.00000000E-01 0.00000000E+00 0.00000000E+00 rfatpol16 1 6 rfdir16 0 1 0 rfphon16 1 tolvrs16 1.0d-18 getwfk16 1 getwfq16 14 kptopt16 3 nqpt16 1 qpt16 5.00000000E-01 0.00000000E+00 0.00000000E+00 rfatpol17 1 6 rfdir17 0 0 1 rfphon17 1 tolvrs17 1.0d-18 getwfk17 1 getwfq17 14 kptopt17 3 nqpt17 1 qpt17 5.00000000E-01 0.00000000E+00 0.00000000E+00 # # qpoint 1.66666667E-01 1.66666667E-01 0.00000000E+00 # # DATASET 18: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf18 -3 tolwfr18 1.0d-22 getden18 1 kptopt18 3 nqpt18 1 qpt18 1.66666667E-01 1.66666667E-01 0.00000000E+00 # # DATASET 19,20 perturbation at q=1.66666667E-01,1.66666667E-01,0.00000000E+00 along reducted direction 1,2,3 rfatpol19 1 6 rfdir19 1 0 0 rfphon19 1 tolvrs19 1.0d-18 getwfk19 1 getwfq19 18 kptopt19 3 nqpt19 1 qpt19 1.66666667E-01 1.66666667E-01 0.00000000E+00 rfatpol20 1 6 rfdir20 0 1 0 rfphon20 1 tolvrs20 1.0d-18 getwfk20 1 getwfq20 18 kptopt20 3 nqpt20 1 qpt20 1.66666667E-01 1.66666667E-01 0.00000000E+00 rfatpol21 1 6 rfdir21 0 0 1 rfphon21 1 tolvrs21 1.0d-18 getwfk21 1 getwfq21 18 kptopt21 3 nqpt21 1 qpt21 1.66666667E-01 1.66666667E-01 0.00000000E+00 # # qpoint 3.33333333E-01 1.66666667E-01 0.00000000E+00 # # DATASET 22: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf22 -3 tolwfr22 1.0d-22 getden22 1 kptopt22 3 nqpt22 1 qpt22 3.33333333E-01 1.66666667E-01 0.00000000E+00 # # DATASET 23,24 perturbation at q=3.33333333E-01,1.66666667E-01,0.00000000E+00 along reducted direction 1,2,3 rfatpol23 1 6 rfdir23 1 0 0 rfphon23 1 tolvrs23 1.0d-18 getwfk23 1 getwfq23 22 kptopt23 3 nqpt23 1 qpt23 3.33333333E-01 1.66666667E-01 0.00000000E+00 rfatpol24 1 6 rfdir24 0 1 0 rfphon24 1 tolvrs24 1.0d-18 getwfk24 1 getwfq24 22 kptopt24 3 nqpt24 1 qpt24 3.33333333E-01 1.66666667E-01 0.00000000E+00 rfatpol25 1 6 rfdir25 0 0 1 rfphon25 1 tolvrs25 1.0d-18 getwfk25 1 getwfq25 22 kptopt25 3 nqpt25 1 qpt25 3.33333333E-01 1.66666667E-01 0.00000000E+00 # # qpoint 3.33333333E-01 3.33333333E-01 0.00000000E+00 # # DATASET 26: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf26 -3 tolwfr26 1.0d-22 getden26 1 kptopt26 3 nqpt26 1 qpt26 3.33333333E-01 3.33333333E-01 0.00000000E+00 # # DATASET 27,28 perturbation at q=3.33333333E-01,3.33333333E-01,0.00000000E+00 along reducted direction 1,2,3 rfatpol27 1 6 rfdir27 1 0 0 rfphon27 1 tolvrs27 1.0d-18 getwfk27 1 getwfq27 26 kptopt27 3 nqpt27 1 qpt27 3.33333333E-01 3.33333333E-01 0.00000000E+00 rfatpol28 1 6 rfdir28 0 1 0 rfphon28 1 tolvrs28 1.0d-18 getwfk28 1 getwfq28 26 kptopt28 3 nqpt28 1 qpt28 3.33333333E-01 3.33333333E-01 0.00000000E+00 rfatpol29 1 6 rfdir29 0 0 1 rfphon29 1 tolvrs29 1.0d-18 getwfk29 1 getwfq29 26 kptopt29 3 nqpt29 1 qpt29 3.33333333E-01 3.33333333E-01 0.00000000E+00 # # qpoint 0.00000000E+00 0.00000000E+00 5.00000000E-01 # # DATASET 30: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf30 -3 tolwfr30 1.0d-22 getden30 1 kptopt30 3 nqpt30 1 qpt30 0.00000000E+00 0.00000000E+00 5.00000000E-01 # # DATASET 31,32 perturbation at q=0.00000000E+00,0.00000000E+00,5.00000000E-01 along reducted direction 1,2,3 rfatpol31 1 6 rfdir31 1 0 0 rfphon31 1 tolvrs31 1.0d-18 getwfk31 1 getwfq31 30 kptopt31 3 nqpt31 1 qpt31 0.00000000E+00 0.00000000E+00 5.00000000E-01 rfatpol32 1 6 rfdir32 0 1 0 rfphon32 1 tolvrs32 1.0d-18 getwfk32 1 getwfq32 30 kptopt32 3 nqpt32 1 qpt32 0.00000000E+00 0.00000000E+00 5.00000000E-01 rfatpol33 1 6 rfdir33 0 0 1 rfphon33 1 tolvrs33 1.0d-18 getwfk33 1 getwfq33 30 kptopt33 3 nqpt33 1 qpt33 0.00000000E+00 0.00000000E+00 5.00000000E-01 # # qpoint 1.66666667E-01 0.00000000E+00 5.00000000E-01 # # DATASET 34: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf34 -3 tolwfr34 1.0d-22 getden34 1 kptopt34 3 nqpt34 1 qpt34 1.66666667E-01 0.00000000E+00 5.00000000E-01 # # DATASET 35,36 perturbation at q=1.66666667E-01,0.00000000E+00,5.00000000E-01 along reducted direction 1,2,3 rfatpol35 1 6 rfdir35 1 0 0 rfphon35 1 tolvrs35 1.0d-18 getwfk35 1 getwfq35 34 kptopt35 3 nqpt35 1 qpt35 1.66666667E-01 0.00000000E+00 5.00000000E-01 rfatpol36 1 6 rfdir36 0 1 0 rfphon36 1 tolvrs36 1.0d-18 getwfk36 1 getwfq36 34 kptopt36 3 nqpt36 1 qpt36 1.66666667E-01 0.00000000E+00 5.00000000E-01 rfatpol37 1 6 rfdir37 0 0 1 rfphon37 1 tolvrs37 1.0d-18 getwfk37 1 getwfq37 34 kptopt37 3 nqpt37 1 qpt37 1.66666667E-01 0.00000000E+00 5.00000000E-01 # # qpoint 3.33333333E-01 0.00000000E+00 5.00000000E-01 # # DATASET 38: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf38 -3 tolwfr38 1.0d-22 getden38 1 kptopt38 3 nqpt38 1 qpt38 3.33333333E-01 0.00000000E+00 5.00000000E-01 # # DATASET 39,40 perturbation at q=3.33333333E-01,0.00000000E+00,5.00000000E-01 along reducted direction 1,2,3 rfatpol39 1 6 rfdir39 1 0 0 rfphon39 1 tolvrs39 1.0d-18 getwfk39 1 getwfq39 38 kptopt39 3 nqpt39 1 qpt39 3.33333333E-01 0.00000000E+00 5.00000000E-01 rfatpol40 1 6 rfdir40 0 1 0 rfphon40 1 tolvrs40 1.0d-18 getwfk40 1 getwfq40 38 kptopt40 3 nqpt40 1 qpt40 3.33333333E-01 0.00000000E+00 5.00000000E-01 rfatpol41 1 6 rfdir41 0 0 1 rfphon41 1 tolvrs41 1.0d-18 getwfk41 1 getwfq41 38 kptopt41 3 nqpt41 1 qpt41 3.33333333E-01 0.00000000E+00 5.00000000E-01 # # qpoint 5.00000000E-01 0.00000000E+00 5.00000000E-01 # # DATASET 42: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf42 -3 tolwfr42 1.0d-22 getden42 1 kptopt42 3 nqpt42 1 qpt42 5.00000000E-01 0.00000000E+00 5.00000000E-01 # # DATASET 43,44 perturbation at q=5.00000000E-01,0.00000000E+00,5.00000000E-01 along reducted direction 1,2,3 rfatpol43 1 6 rfdir43 1 0 0 rfphon43 1 tolvrs43 1.0d-18 getwfk43 1 getwfq43 42 kptopt43 3 nqpt43 1 qpt43 5.00000000E-01 0.00000000E+00 5.00000000E-01 rfatpol44 1 6 rfdir44 0 1 0 rfphon44 1 tolvrs44 1.0d-18 getwfk44 1 getwfq44 42 kptopt44 3 nqpt44 1 qpt44 5.00000000E-01 0.00000000E+00 5.00000000E-01 rfatpol45 1 6 rfdir45 0 0 1 rfphon45 1 tolvrs45 1.0d-18 getwfk45 1 getwfq45 42 kptopt45 3 nqpt45 1 qpt45 5.00000000E-01 0.00000000E+00 5.00000000E-01 # # qpoint 1.66666667E-01 1.66666667E-01 5.00000000E-01 # # DATASET 46: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf46 -3 tolwfr46 1.0d-22 getden46 1 kptopt46 3 nqpt46 1 qpt46 1.66666667E-01 1.66666667E-01 5.00000000E-01 # # DATASET 47,48 perturbation at q=1.66666667E-01,1.66666667E-01,5.00000000E-01 along reducted direction 1,2,3 rfatpol47 1 6 rfdir47 1 0 0 rfphon47 1 tolvrs47 1.0d-18 getwfk47 1 getwfq47 46 kptopt47 3 nqpt47 1 qpt47 1.66666667E-01 1.66666667E-01 5.00000000E-01 rfatpol48 1 6 rfdir48 0 1 0 rfphon48 1 tolvrs48 1.0d-18 getwfk48 1 getwfq48 46 kptopt48 3 nqpt48 1 qpt48 1.66666667E-01 1.66666667E-01 5.00000000E-01 rfatpol49 1 6 rfdir49 0 0 1 rfphon49 1 tolvrs49 1.0d-18 getwfk49 1 getwfq49 46 kptopt49 3 nqpt49 1 qpt49 1.66666667E-01 1.66666667E-01 5.00000000E-01 # # qpoint 3.33333333E-01 1.66666667E-01 5.00000000E-01 # # DATASET 50: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf50 -3 tolwfr50 1.0d-22 getden50 1 kptopt50 3 nqpt50 1 qpt50 3.33333333E-01 1.66666667E-01 5.00000000E-01 # # DATASET 51,52 perturbation at q=3.33333333E-01,1.66666667E-01,5.00000000E-01 along reducted direction 1,2,3 rfatpol51 1 6 rfdir51 1 0 0 rfphon51 1 tolvrs51 1.0d-18 getwfk51 1 getwfq51 50 kptopt51 3 nqpt51 1 qpt51 3.33333333E-01 1.66666667E-01 5.00000000E-01 rfatpol52 1 6 rfdir52 0 1 0 rfphon52 1 tolvrs52 1.0d-18 getwfk52 1 getwfq52 50 kptopt52 3 nqpt52 1 qpt52 3.33333333E-01 1.66666667E-01 5.00000000E-01 rfatpol53 1 6 rfdir53 0 0 1 rfphon53 1 tolvrs53 1.0d-18 getwfk53 1 getwfq53 50 kptopt53 3 nqpt53 1 qpt53 3.33333333E-01 1.66666667E-01 5.00000000E-01 # # qpoint 3.33333333E-01 3.33333333E-01 5.00000000E-01 # # DATASET 54: construct the wavefunctions at k+q (same as at k, # but kept for similarity to the other qpoints). # iscf54 -3 tolwfr54 1.0d-22 getden54 1 kptopt54 3 nqpt54 1 qpt54 3.33333333E-01 3.33333333E-01 5.00000000E-01 # # DATASET 55,56 perturbation at q=3.33333333E-01,3.33333333E-01,5.00000000E-01 along reducted direction 1,2,3 rfatpol55 1 6 rfdir55 1 0 0 rfphon55 1 tolvrs55 1.0d-18 getwfk55 1 getwfq55 54 kptopt55 3 nqpt55 1 qpt55 3.33333333E-01 3.33333333E-01 5.00000000E-01 rfatpol56 1 6 rfdir56 0 1 0 rfphon56 1 tolvrs56 1.0d-18 getwfk56 1 getwfq56 54 kptopt56 3 nqpt56 1 qpt56 3.33333333E-01 3.33333333E-01 5.00000000E-01 rfatpol57 1 6 rfdir57 0 0 1 rfphon57 1 tolvrs57 1.0d-18 getwfk57 1 getwfq57 54 kptopt57 3 nqpt57 1 qpt57 3.33333333E-01 3.33333333E-01 5.00000000E-01 # # Common data # # # the kpoint grid is minimalistic to keep the calculation # manageable # ngkpt 9 9 15 # # as is the kinetic energy cutoff # ecut 36.0 # # use a centered grid for the kpoints # nshiftk 1 shiftk 0.0 0.0 0.0 acell 4.8161921577E+00 4.8161921577E+00 1.2037418150E+01 Bohr angdeg 90 90 120 nband 16 # # include metallic occupation function with a small smearing # # occopt 7 # tsmear 0.001 occopt 3 tsmear 0.02 natom 6 typat 1 5*2 xred 1.8991135492E-65 2.2807592193E-49 -5.0799227466E-03 3.0472918026E-65 2.2807592193E-49 7.4077550211E-01 3.3333333333E-01 6.6666666667E-01 4.1822361256E-01 3.3333333333E-01 6.6666666667E-01 6.6125952472E-01 6.6666666667E-01 3.3333333333E-01 9.9545257397E-02 6.6666666667E-01 3.3333333333E-01 3.3527602596E-01 nstep 360 ntypat 2 znucl 5 6