ndtset 3 jdtset 1 2 3 #Gound state caculation getwfk1 0 kptopt1 2 nqpt1 0 tolvrs1 1.0d-18 rfphon1 0 #Q vectors for all datasets nqpt 1 qpt2 0.0 0.0 0.0 qpt3 0.0 0.0 0.0 qpt4 0.5 0.0 0.0 qpt5 0.5 0.5 0.0 qpt6 0.0 0.5 0.0 qpt7 0.0 0.0 0.5 qpt8 0.5 0.0 0.5 qpt9 0.5 0.5 0.5 qpt10 0.0 0.5 0.5 #Dataset 2 Response function calculation of d/dk wave function iscf2 -3 kptopt2 2 rfphon2 0 rfelfd2 2 tolvrs2 0.0 tolwfr2 1.0d-22 #Dataset 3 Response function calculation of Q=0 phonons and electric field pert getddk3 2 kptopt3 2 rfelfd3 3 #Sets 4-10 Finit-wave-vector phonon calculation getwfk 1 kptopt 3 rfphon 1 rfatpol 1 28 rfdir 1 1 1 tolvrs 1.0d-8 # mkmem 1 # mkqmem 1 # mk1mem 1 ############## #Common input variables acell 1.8795405000E+01 6.7750460000E+00 1.8977197000E+01 Bohr rprim 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 #Definition of the atom types # 16 kind of atoms # ['O', 'V'] ntypat 2 znucl 8 23 #Definition of tha atoms natom 28 typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 xred 2.4191035715E-01 2.5000000000E-01 6.4490121604E-01 4.8953993674E-01 2.5000000000E-01 7.4913688645E-01 2.8871391941E-01 2.5000000000E-01 3.8617849010E-01 5.6789210743E-01 2.5000000000E-01 4.6051945296E-01 -5.9041168311E-02 2.5000000000E-01 4.5438583619E-01 2.5808964285E-01 -2.5000000000E-01 1.1449012160E+00 1.0460063264E-02 -2.5000000000E-01 1.2491368865E+00 2.1128608059E-01 -2.5000000000E-01 8.8617849010E-01 -6.7892107427E-02 -2.5000000000E-01 9.6051945296E-01 5.5904116831E-01 -2.5000000000E-01 9.5438583619E-01 -2.4191035715E-01 7.5000000000E-01 -6.4490121604E-01 -4.8953993674E-01 7.5000000000E-01 -7.4913688645E-01 -2.8871391941E-01 7.5000000000E-01 -3.8617849010E-01 -5.6789210743E-01 7.5000000000E-01 -4.6051945296E-01 5.9041168311E-02 7.5000000000E-01 -4.5438583619E-01 7.4191035715E-01 2.5000000000E-01 -1.4490121604E-01 9.8953993674E-01 2.5000000000E-01 -2.4913688645E-01 7.8871391941E-01 2.5000000000E-01 1.1382150990E-01 1.0678921074E+00 2.5000000000E-01 3.9480547038E-02 4.4095883169E-01 2.5000000000E-01 4.5614163806E-02 3.7677628221E-01 2.5000000000E-01 5.2214278239E-01 6.7065001119E-02 2.5000000000E-01 6.0721592940E-01 1.2322371779E-01 -2.5000000000E-01 1.0221427824E+00 4.3293499888E-01 -2.5000000000E-01 1.1072159294E+00 -3.7677628221E-01 7.5000000000E-01 -5.2214278239E-01 -6.7065001119E-02 7.5000000000E-01 -6.0721592940E-01 8.7677628221E-01 2.5000000000E-01 -2.2142782395E-02 5.6706500112E-01 2.5000000000E-01 -1.0721592940E-01 ##### End of CellToAbinit Conveter ! ##### # Kpoints ngkpt 4 4 4 nshiftk 1 shiftk 0.5 0.5 0.5 # Ecut ecut 40 iscf 7 nstep 100 diemac 8.0 # about parellize npband 8 localrdwf 0 ixc 7 prtden 0 prteig 0