# # 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. # # Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4) # ndtset 58 #jdtset 1 # # DATASET 1 : make ground state wavefunctions and density # toldfe1 1.0d-13 #tolwfr1 1.0d-24 #tolvrs1 1.0e-24 #nline1 10 # This is to expedite the convergence of higher-lying bands rfphon1 0 # for DS1 do _not_ do perturbation nqpt1 0 # for DS1 do _not_ do perturbation prtwf1 1 # need GS wavefunctions for further runs getwfk1 0 kptopt1 4 # enforce calculation of forces at each SCF step optforces 1 #qpt2 0.0 0.0 0.0 #qpt3 0.5 0.0 0.0 #qpt4 0.5 0.5 0.0 qpt2 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt3 0.10000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt4 0.20000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt5 0.30000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt6 0.40000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt7 0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt8 0.10000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt9 0.20000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt10 0.30000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt11 0.40000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt12 0.50000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt13 -0.40000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt14 -0.30000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt15 0.20000000000000D+00 0.20000000000000D+00 0.00000000000000D+00 qpt16 0.30000000000000D+00 0.20000000000000D+00 0.00000000000000D+00 qpt17 0.40000000000000D+00 0.20000000000000D+00 0.00000000000000D+00 qpt18 0.50000000000000D+00 0.20000000000000D+00 0.00000000000000D+00 qpt19 0.30000000000000D+00 0.30000000000000D+00 0.00000000000000D+00 qpt20 0.10000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt21 0.20000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt22 0.30000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt23 0.40000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt24 -0.10000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt25 0.20000000000000D+00 0.20000000000000D+00 0.10000000000000D+00 qpt26 0.30000000000000D+00 0.20000000000000D+00 0.10000000000000D+00 qpt27 0.40000000000000D+00 0.20000000000000D+00 0.10000000000000D+00 qpt28 -0.20000000000000D+00 0.20000000000000D+00 0.10000000000000D+00 qpt29 0.30000000000000D+00 0.30000000000000D+00 0.10000000000000D+00 qpt30 -0.30000000000000D+00 0.30000000000000D+00 0.10000000000000D+00 qpt31 -0.20000000000000D+00 0.30000000000000D+00 0.10000000000000D+00 qpt32 -0.40000000000000D+00 0.40000000000000D+00 0.10000000000000D+00 qpt33 -0.30000000000000D+00 0.40000000000000D+00 0.10000000000000D+00 qpt34 -0.20000000000000D+00 0.40000000000000D+00 0.10000000000000D+00 qpt35 0.50000000000000D+00 0.50000000000000D+00 0.10000000000000D+00 qpt36 -0.40000000000000D+00 0.50000000000000D+00 0.10000000000000D+00 qpt37 -0.30000000000000D+00 0.50000000000000D+00 0.10000000000000D+00 qpt38 -0.20000000000000D+00 0.50000000000000D+00 0.10000000000000D+00 qpt39 -0.40000000000000D+00 -0.40000000000000D+00 0.10000000000000D+00 qpt40 0.20000000000000D+00 0.20000000000000D+00 0.20000000000000D+00 qpt41 0.30000000000000D+00 0.20000000000000D+00 0.20000000000000D+00 qpt42 -0.20000000000000D+00 0.20000000000000D+00 0.20000000000000D+00 qpt43 -0.30000000000000D+00 0.30000000000000D+00 0.20000000000000D+00 qpt44 -0.40000000000000D+00 0.40000000000000D+00 0.20000000000000D+00 qpt45 -0.30000000000000D+00 0.40000000000000D+00 0.20000000000000D+00 qpt46 0.50000000000000D+00 0.50000000000000D+00 0.20000000000000D+00 qpt47 -0.40000000000000D+00 0.50000000000000D+00 0.20000000000000D+00 qpt48 -0.30000000000000D+00 0.50000000000000D+00 0.20000000000000D+00 qpt49 -0.40000000000000D+00 -0.40000000000000D+00 0.20000000000000D+00 qpt50 -0.30000000000000D+00 0.30000000000000D+00 0.30000000000000D+00 qpt51 -0.40000000000000D+00 0.40000000000000D+00 0.30000000000000D+00 qpt52 0.50000000000000D+00 0.50000000000000D+00 0.30000000000000D+00 qpt53 -0.40000000000000D+00 0.50000000000000D+00 0.30000000000000D+00 qpt54 -0.40000000000000D+00 0.40000000000000D+00 0.40000000000000D+00 qpt55 0.50000000000000D+00 0.50000000000000D+00 0.40000000000000D+00 qpt56 0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00 # # DS5 get DDK perturbation (stored in GKK matrix element files) # tolwfr57 1.0d-24 qpt57 0.0 0.0 0.0 rfphon57 0 rfelfd57 2 prtwf57 0 # WF on full BZ tolwfr58 1.0d-24 prtwf58 1 getwfk58 1 nstep58 1 nline58 1 nqpt58 0 rfphon58 0 # Compute the GKK correctly (no gauge problem) # This step is very quick as NSCF+nstep 1 qpt59 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt60 0.10000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt61 0.20000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt62 0.30000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt63 0.40000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt64 0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 qpt65 0.10000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt66 0.20000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt67 0.30000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt68 0.40000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt69 0.50000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt70 -0.40000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt71 -0.30000000000000D+00 0.10000000000000D+00 0.00000000000000D+00 qpt72 0.20000000000000D+00 0.20000000000000D+00 0.00000000000000D+00 qpt73 0.30000000000000D+00 0.20000000000000D+00 0.00000000000000D+00 qpt74 0.40000000000000D+00 0.20000000000000D+00 0.00000000000000D+00 qpt75 0.50000000000000D+00 0.20000000000000D+00 0.00000000000000D+00 qpt76 0.30000000000000D+00 0.30000000000000D+00 0.00000000000000D+00 qpt77 0.10000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt78 0.20000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt79 0.30000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt80 0.40000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt81 -0.10000000000000D+00 0.10000000000000D+00 0.10000000000000D+00 qpt82 0.20000000000000D+00 0.20000000000000D+00 0.10000000000000D+00 qpt83 0.30000000000000D+00 0.20000000000000D+00 0.10000000000000D+00 qpt84 0.40000000000000D+00 0.20000000000000D+00 0.10000000000000D+00 qpt85 -0.20000000000000D+00 0.20000000000000D+00 0.10000000000000D+00 qpt86 0.30000000000000D+00 0.30000000000000D+00 0.10000000000000D+00 qpt87 -0.30000000000000D+00 0.30000000000000D+00 0.10000000000000D+00 qpt88 -0.20000000000000D+00 0.30000000000000D+00 0.10000000000000D+00 qpt89 -0.40000000000000D+00 0.40000000000000D+00 0.10000000000000D+00 qpt90 -0.30000000000000D+00 0.40000000000000D+00 0.10000000000000D+00 qpt91 -0.20000000000000D+00 0.40000000000000D+00 0.10000000000000D+00 qpt92 0.50000000000000D+00 0.50000000000000D+00 0.10000000000000D+00 qpt93 -0.40000000000000D+00 0.50000000000000D+00 0.10000000000000D+00 qpt94 -0.30000000000000D+00 0.50000000000000D+00 0.10000000000000D+00 qpt95 -0.20000000000000D+00 0.50000000000000D+00 0.10000000000000D+00 qpt96 -0.40000000000000D+00 -0.40000000000000D+00 0.10000000000000D+00 qpt97 0.20000000000000D+00 0.20000000000000D+00 0.20000000000000D+00 qpt98 0.30000000000000D+00 0.20000000000000D+00 0.20000000000000D+00 qpt99 -0.20000000000000D+00 0.20000000000000D+00 0.20000000000000D+00 qpt100 -0.30000000000000D+00 0.30000000000000D+00 0.20000000000000D+00 qpt101 -0.40000000000000D+00 0.40000000000000D+00 0.20000000000000D+00 qpt102 -0.30000000000000D+00 0.40000000000000D+00 0.20000000000000D+00 qpt103 0.50000000000000D+00 0.50000000000000D+00 0.20000000000000D+00 qpt104 -0.40000000000000D+00 0.50000000000000D+00 0.20000000000000D+00 qpt105 -0.30000000000000D+00 0.50000000000000D+00 0.20000000000000D+00 qpt106 -0.40000000000000D+00 -0.40000000000000D+00 0.20000000000000D+00 qpt107 -0.30000000000000D+00 0.30000000000000D+00 0.30000000000000D+00 qpt108 -0.40000000000000D+00 0.40000000000000D+00 0.30000000000000D+00 qpt109 0.50000000000000D+00 0.50000000000000D+00 0.30000000000000D+00 qpt110 -0.40000000000000D+00 0.50000000000000D+00 0.30000000000000D+00 qpt111 -0.40000000000000D+00 0.40000000000000D+00 0.40000000000000D+00 qpt112 0.50000000000000D+00 0.50000000000000D+00 0.40000000000000D+00 qpt113 0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00 get1den59 2 prtgkk59 1 iscf59 -2 tolwfr59 1.0d-24 nstep59 1 nline59 1 getwfk59 58 get1den60 3 prtgkk60 1 iscf60 -2 tolwfr60 1.0d-24 nstep60 1 nline60 1 getwfk60 58 get1den61 4 prtgkk61 1 iscf61 -2 tolwfr61 1.0d-24 nstep61 1 nline61 1 getwfk61 58 get1den62 5 prtgkk62 1 iscf62 -2 tolwfr62 1.0d-24 nstep62 1 nline62 1 getwfk62 58 get1den63 6 prtgkk63 1 iscf63 -2 tolwfr63 1.0d-24 nstep63 1 nline63 1 getwfk63 58 get1den64 7 prtgkk64 1 iscf64 -2 tolwfr64 1.0d-24 nstep64 1 nline64 1 getwfk64 58 get1den65 8 prtgkk65 1 iscf65 -2 tolwfr65 1.0d-24 nstep65 1 nline65 1 getwfk65 58 get1den66 9 prtgkk66 1 iscf66 -2 tolwfr66 1.0d-24 nstep66 1 nline66 1 getwfk66 58 get1den67 10 prtgkk67 1 iscf67 -2 tolwfr67 1.0d-24 nstep67 1 nline67 1 getwfk67 58 get1den68 11 prtgkk68 1 iscf68 -2 tolwfr68 1.0d-24 nstep68 1 nline68 1 getwfk68 58 get1den69 12 prtgkk69 1 iscf69 -2 tolwfr69 1.0d-24 nstep69 1 nline69 1 getwfk69 58 get1den70 13 prtgkk70 1 iscf70 -2 tolwfr70 1.0d-24 nstep70 1 nline70 1 getwfk70 58 get1den71 14 prtgkk71 1 iscf71 -2 tolwfr71 1.0d-24 nstep71 1 nline71 1 getwfk71 58 get1den72 15 prtgkk72 1 iscf72 -2 tolwfr72 1.0d-24 nstep72 1 nline72 1 getwfk72 58 get1den73 16 prtgkk73 1 iscf73 -2 tolwfr73 1.0d-24 nstep73 1 nline73 1 getwfk73 58 get1den74 17 prtgkk74 1 iscf74 -2 tolwfr74 1.0d-24 nstep74 1 nline74 1 getwfk74 58 get1den75 18 prtgkk75 1 iscf75 -2 tolwfr75 1.0d-24 nstep75 1 nline75 1 getwfk75 58 get1den76 19 prtgkk76 1 iscf76 -2 tolwfr76 1.0d-24 nstep76 1 nline76 1 getwfk76 58 get1den77 20 prtgkk77 1 iscf77 -2 tolwfr77 1.0d-24 nstep77 1 nline77 1 getwfk77 58 get1den78 21 prtgkk78 1 iscf78 -2 tolwfr78 1.0d-24 nstep78 1 nline78 1 getwfk78 58 get1den79 22 prtgkk79 1 iscf79 -2 tolwfr79 1.0d-24 nstep79 1 nline79 1 getwfk79 58 get1den80 23 prtgkk80 1 iscf80 -2 tolwfr80 1.0d-24 nstep80 1 nline80 1 getwfk80 58 get1den81 24 prtgkk81 1 iscf81 -2 tolwfr81 1.0d-24 nstep81 1 nline81 1 getwfk81 58 get1den82 25 prtgkk82 1 iscf82 -2 tolwfr82 1.0d-24 nstep82 1 nline82 1 getwfk82 58 get1den83 26 prtgkk83 1 iscf83 -2 tolwfr83 1.0d-24 nstep83 1 nline83 1 getwfk83 58 get1den84 27 prtgkk84 1 iscf84 -2 tolwfr84 1.0d-24 nstep84 1 nline84 1 getwfk84 58 get1den85 28 prtgkk85 1 iscf85 -2 tolwfr85 1.0d-24 nstep85 1 nline85 1 getwfk85 58 get1den86 29 prtgkk86 1 iscf86 -2 tolwfr86 1.0d-24 nstep86 1 nline86 1 getwfk86 58 get1den87 30 prtgkk87 1 iscf87 -2 tolwfr87 1.0d-24 nstep87 1 nline87 1 getwfk87 58 get1den88 31 prtgkk88 1 iscf88 -2 tolwfr88 1.0d-24 nstep88 1 nline88 1 getwfk88 58 get1den89 32 prtgkk89 1 iscf89 -2 tolwfr89 1.0d-24 nstep89 1 nline89 1 getwfk89 58 get1den90 33 prtgkk90 1 iscf90 -2 tolwfr90 1.0d-24 nstep90 1 nline90 1 getwfk90 58 get1den91 34 prtgkk91 1 iscf91 -2 tolwfr91 1.0d-24 nstep91 1 nline91 1 getwfk91 58 get1den92 35 prtgkk92 1 iscf92 -2 tolwfr92 1.0d-24 nstep92 1 nline92 1 getwfk92 58 get1den93 36 prtgkk93 1 iscf93 -2 tolwfr93 1.0d-24 nstep93 1 nline93 1 getwfk93 58 get1den94 37 prtgkk94 1 iscf94 -2 tolwfr94 1.0d-24 nstep94 1 nline94 1 getwfk94 58 get1den95 38 prtgkk95 1 iscf95 -2 tolwfr95 1.0d-24 nstep95 1 nline95 1 getwfk95 58 get1den96 39 prtgkk96 1 iscf96 -2 tolwfr96 1.0d-24 nstep96 1 nline96 1 getwfk96 58 get1den97 40 prtgkk97 1 iscf97 -2 tolwfr97 1.0d-24 nstep97 1 nline97 1 getwfk97 58 get1den98 41 prtgkk98 1 iscf98 -2 tolwfr98 1.0d-24 nstep98 1 nline98 1 getwfk98 58 get1den99 42 prtgkk99 1 iscf99 -2 tolwfr99 1.0d-24 nstep99 1 nline99 1 getwfk99 58 get1den100 43 prtgkk100 1 iscf100 -2 tolwfr100 1.0d-24 nstep100 1 nline100 1 getwfk100 58 get1den101 44 prtgkk101 1 iscf101 -2 tolwfr101 1.0d-24 nstep101 1 nline101 1 getwfk101 58 get1den102 45 prtgkk102 1 iscf102 -2 tolwfr102 1.0d-24 nstep102 1 nline102 1 getwfk102 58 get1den103 46 prtgkk103 1 iscf103 -2 tolwfr103 1.0d-24 nstep103 1 nline103 1 getwfk103 58 get1den104 47 prtgkk104 1 iscf104 -2 tolwfr104 1.0d-24 nstep104 1 nline104 1 getwfk104 58 get1den105 48 prtgkk105 1 iscf105 -2 tolwfr105 1.0d-24 nstep105 1 nline105 1 getwfk105 58 get1den106 49 prtgkk106 1 iscf106 -2 tolwfr106 1.0d-24 nstep106 1 nline106 1 getwfk106 58 get1den107 50 prtgkk107 1 iscf107 -2 tolwfr107 1.0d-24 nstep107 1 nline107 1 getwfk107 58 get1den108 51 prtgkk108 1 iscf108 -2 tolwfr108 1.0d-24 nstep108 1 nline108 1 getwfk108 58 get1den109 52 prtgkk109 1 iscf109 -2 tolwfr109 1.0d-24 nstep109 1 nline109 1 getwfk109 58 get1den110 53 prtgkk110 1 iscf110 -2 tolwfr110 1.0d-24 nstep110 1 nline110 1 getwfk110 58 get1den111 54 prtgkk111 1 iscf111 -2 tolwfr111 1.0d-24 nstep111 1 nline111 1 getwfk111 58 get1den112 55 prtgkk112 1 iscf112 -2 tolwfr112 1.0d-24 nstep112 1 nline112 1 getwfk112 58 get1den113 56 prtgkk113 1 iscf113 -2 tolwfr113 1.0d-24 nstep113 1 nline113 1 getwfk113 58 # DS12 get the ddk matrix elements on the full grid prtgkk98 1 rfphon98 0 # no phonons here rfelfd98 2 # Activate the calculation of the d/dk perturbation qpt98 0.0 0.0 0.0 # This is a calculation at the Gamma point iscf98 -3 # The d/dk perturbation must be treated non SC-ly tolwfr98 1.0d-24 # Must use tolwfr for non-self-consistent calculations #nstep98 1 #nline98 4 getwfk98 58 get1den98 57 # # general data for all phonon calculations: # prepgkk 1 # flag to calculate all perturbations for el-phon calculations use_nonscf_gkk 0 # enforce old default and scf-calculate all perturbations nqpt 1 # 1 qpoint at a time toldfe 1.0d-7 #tolvrs 1.e-20 # tolerance on 2DTE convergence: potential^(1) is what we need getwfk 1 # all other DS get wf from DS1 prtwf 0 rfatpol 1 1 # all atoms are perturbed rfdir 1 1 1 # all directions of perturbation rfphon 1 # # Common data for GS and perturbation runs # # The kpoint grid is minimalistic to keep the calculation manageable. ngkpt 30 30 30 kptopt 3 # As the kinetic energy cutoff ecut 20 pawecutdg 20 # Use a centered grid for the kpoints nshiftk 1 shiftk 0.0 0.0 0.0 # # Common data # #soc nspinor 2 acell 3*6.1256712642 rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 nband 18 #nbdbuf 4 # include metallic occupation function with a small smearing occopt 7 tsmear 0.001 natom 1 typat 1 xred 0.00 0.00 0.00 nstep 200 nline 20 ntypat 1 znucl 41 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = teph_1.in, teph_2.in, teph_3.in, teph_4.in, teph_5.in, teph_6.in #%% [files] #%% files_to_test = #%% teph_1.out, tolnlines= 57, tolabs= 3.000e-02, tolrel= 6.000e-03, fld_options= -easy #%% psp_files = 13al.981214.fhi #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Verstraete #%% keywords = NC, DFPT, EPH #%% description = #%% 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. #%% #%% Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4) #%%