#--- Zählvariable --------------------------------------------------------------# ndtset # adopted according to the calculation ! # jdtset # adopted according to the calculation ! # #--- allg. Parameter -----------------------------------------------------------# enunit 1 # print eigenvalues in eV chksymbreak 1 # no check for symmetry breaking autoparal 0 # automatic parallelisation istwfk *1 # storage of wfc #--- Geometrie -----------------------------------------------------------------# acell 10.2632 10.2632 10.2632 Bohr rprim 0 0.5 0.5 0.5 0 0.5 0.5 0.5 0 ntypat 1 znucl 14 natom 2 typat 1 1 xcart # in Bohr! 0 0 0 2.5658 2.5658 2.5658 #--- PBE -----------------------------------------------------------------------# #--- allg PBE Parameter --------------------------# ixc 11 ecut 60 Ry diemac 12 #--- sc PBE --------------------------------------# diemix1 0.7 nstep1 100 toldfe1 1.0d-8 Ry kptopt1 1 ngkpt1 12 12 12 shiftk1 0 0 0 nband1 14 prteig1 1 prtden1 1 prtpot1 1 prtvxc1 1 #--- nsc PBE -------------------------------------# nstep2 100 #For non-self-consistent runs (iscf < 0) nstep governs the number of cycles of convergence for the wavefunctions for a fixed density and Hamiltonian. tolwfr2 1.0d-16 Ry iscf2 -2 getden2 1 prtvol2 2 kptopt2 1 ngkpt2 8 8 8 shiftk2 0 0 0 nband2 305 nbdbuf2 5 #--- GW ------------------------------------------------------------------------# #--- allg GW Parameter ---------------------------# fftgw 11 gwpara 2 gwmem 11 icutcoul 7 inclvkb 0 rhoqpmix 0.4 gwgamma # adopted according to the calculation ! (0 = without vertex corrections, -4 = vertex corrections via bootstrap kernel)# ecutwfn 60 Ry ecuteps 15 Ry #--- G0W0 Screening (eps^(-1)-Matrix) ------------# optdriver3 3 symchi3 1 awtr3 1 getwfk3 2 getqps3 # adopted according to the starting point # gwcalctyp3 22 ppmodel3 0 nfreqre3 10 #number of real frequencies used. Usually 4-12 is enough! freqremax3 3 Ry #max real frequency (in Ha). Has to be larger than plasmon frequency. In principle for Si even 1 is enough, as 1Ha > 17 eV! # freqremin is 0 by default! nfreqim3 10 #number of imaginary frequencies. Usually 4-6 is enough! nband3 300 kptopt3 1 ngkpt3 8 8 8 shiftk3 0 0 0 #--- G0W0 Self-Energy Sigma ----------------------# optdriver4 4 getwfk4 2 getqps4 # adopted according to the starting point # getscr4 3 gwcalctyp4 22 ecutsigx4 120 Ry nband4 300 bdgw4 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 kptopt4 1 ngkpt4 8 8 8 shiftk4 0 0 0 nkptgw4 29 kptgw4 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prtden4 1 #--- nsc Job for G0W0 potentials -----------------# nstep5 100 #For non-self-consistent runs (iscf < 0) nstep governs the number of cycles of convergence for the wavefunctions for a fixed density and Hamiltonian. tolwfr5 1.0d-16 Ry ecut5 60 Ry iscf5 -2 getden5 4 kptopt5 1 ngkpt5 8 8 8 shiftk5 0 0 0 nband5 14 prtpot5 1 prtvxc5 1 #--- QSGW ----------------------------------------------------------------------# #--- allg GW Parameter ---------------------------# # siehe ... #--- (1) QSGW Screening (eps^(-1)-Matrix) --------# optdriver20 3 symchi20 1 awtr20 1 getwfk20 2 getqps20 2 gwcalctyp20 29 ppmodel20 0 nfreqre20 10 #number of real frequencies used. Usually 4-12 is enough! freqremax20 3 Ry #max real frequency (in Ha). Has to be larger than plasmon frequency. In principle for Si even 1 is enough, as 1Ha > 17 eV! # freqremin is 0 by default! nfreqim20 10 #number of imaginary frequencies. Usually 4-6 is enough! nband20 300 kptopt20 1 ngkpt20 8 8 8 shiftk20 0 0 0 #--- (1) QSGW Self-Energy Sigma ------------------# optdriver21 4 getwfk21 2 getqps21 2 getscr21 20 gwcalctyp21 29 ecutsigx21 120 Ry nband21 300 bdgw21 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 kptopt21 1 ngkpt21 8 8 8 shiftk21 0 0 0 nkptgw21 29 kptgw21 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 #--- (2) QSGW Screening (eps^(-1)-Matrix) --------# optdriver22 3 symchi22 1 awtr22 1 getwfk22 2 getqps22 21 gwcalctyp22 29 ppmodel22 0 nfreqre22 10 #number of real frequencies used. Usually 4-12 is enough! freqremax22 3 Ry #max real frequency (in Ha). Has to be larger than plasmon frequency. In principle for Si even 1 is enough, as 1Ha > 17 eV! # freqremin is 0 by default! nfreqim22 10 #number of imaginary frequencies. Usually 4-6 is enough! nband22 300 kptopt22 1 ngkpt22 8 8 8 shiftk22 0 0 0 #--- (2) QSGW Self-Energy Sigma ------------------# optdriver23 4 getwfk23 2 getqps23 21 getscr23 22 gwcalctyp23 29 ecutsigx23 120 Ry nband23 300 bdgw23 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 kptopt23 1 ngkpt23 8 8 8 shiftk23 0 0 0 nkptgw23 29 kptgw23 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 #--- (3) QSGW Screening (eps^(-1)-Matrix) --------# optdriver24 3 symchi24 1 awtr24 1 getwfk24 2 getqps24 23 gwcalctyp24 29 ppmodel24 0 nfreqre24 10 #number of real frequencies used. Usually 4-12 is enough! freqremax24 3 Ry #max real frequency (in Ha). Has to be larger than plasmon frequency. In principle for Si even 1 is enough, as 1Ha > 17 eV! # freqremin is 0 by default! nfreqim24 10 #number of imaginary frequencies. Usually 4-6 is enough! nband24 300 kptopt24 1 ngkpt24 8 8 8 shiftk24 0 0 0 #--- (3) QSGW Self-Energy Sigma ------------------# optdriver25 4 getwfk25 2 getqps25 23 getscr25 24 gwcalctyp25 29 ecutsigx25 120 Ry nband25 300 bdgw25 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 kptopt25 1 ngkpt25 8 8 8 shiftk25 0 0 0 nkptgw25 29 kptgw25 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 #--- (4) QSGW Screening (eps^(-1)-Matrix) --------# optdriver26 3 symchi26 1 awtr26 1 getwfk26 2 getqps26 25 gwcalctyp26 29 ppmodel26 0 nfreqre26 10 #number of real frequencies used. Usually 4-12 is enough! freqremax26 3 Ry #max real frequency (in Ha). Has to be larger than plasmon frequency. In principle for Si even 1 is enough, as 1Ha > 17 eV! # freqremin is 0 by default! nfreqim26 10 #number of imaginary frequencies. Usually 4-6 is enough! nband26 300 kptopt26 1 ngkpt26 8 8 8 shiftk26 0 0 0 #--- (4) QSGW Self-Energy Sigma ------------------# optdriver27 4 getwfk27 2 getqps27 25 getscr27 26 gwcalctyp27 29 ecutsigx27 120 Ry nband27 300 bdgw27 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 kptopt27 1 ngkpt27 8 8 8 shiftk27 0 0 0 nkptgw27 29 kptgw27 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 #--- (5) QSGW Screening (eps^(-1)-Matrix) --------# optdriver28 3 symchi28 1 awtr28 1 getwfk28 2 getqps28 27 gwcalctyp28 29 ppmodel28 0 nfreqre28 10 #number of real frequencies used. Usually 4-12 is enough! freqremax28 3 Ry #max real frequency (in Ha). Has to be larger than plasmon frequency. In principle for Si even 1 is enough, as 1Ha > 17 eV! # freqremin is 0 by default! nfreqim28 10 #number of imaginary frequencies. Usually 4-6 is enough! nband28 300 kptopt28 1 ngkpt28 8 8 8 shiftk28 0 0 0 #--- (5) QSGW Self-Energy Sigma ------------------# optdriver29 4 getwfk29 2 getqps29 27 getscr29 28 gwcalctyp29 29 ecutsigx29 120 Ry nband29 300 bdgw29 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 1 100 kptopt29 1 ngkpt29 8 8 8 shiftk29 0 0 0 nkptgw29 29 kptgw29 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 #--- nsc Job for QSGW potentials -----------------# nstep30 100 #For non-self-consistent runs (iscf < 0) nstep governs the number of cycles of convergence for the wavefunctions for a fixed density and Hamiltonian. tolwfr30 1.0d-16 Ry ecut30 60 Ry iscf30 -2 getden30 27 kptopt30 1 ngkpt30 8 8 8 shiftk30 0 0 0 nband30 14 prtpot30 1 prtvxc30 1 #--- Hybrid calculations -------------------------------------------------------# #--- PBE0 Parameter ---------------------------# # Da die hybrids im GW part von Abinit untergebracht sind, gelten die # allg GW-Parameter hier auch, d.h. insbesondere: # fftgw 11 # gwpara 2 # gwmem 11 bzw 00 # icutcoul 7 # inclvkb 0 #--- (1) PBE0 (sc perturb.) ----------------------# optdriver31 4 getwfk31 2 gwcalctyp31 225 nband31 300 bdgw31 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn31 60 Ry ecutsigx31 120 Ry kptopt31 1 ngkpt31 8 8 8 shiftk31 0 0 0 nkptgw31 29 kptgw31 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig31 1 prtden31 1 prtpot31 1 prtvxc31 1 #--- (2) PBE0 (sc perturb.) ----------------------# optdriver32 4 getwfk32 2 getqps32 31 gwcalctyp32 225 nband32 300 bdgw32 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn32 60 Ry ecutsigx32 120 Ry kptopt32 1 ngkpt32 8 8 8 shiftk32 0 0 0 nkptgw32 29 kptgw32 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig32 1 prtden32 1 prtpot32 1 prtvxc32 1 #--- (3) PBE0 (sc perturb.) ----------------------# optdriver33 4 getwfk33 2 getqps33 32 gwcalctyp33 225 nband33 300 bdgw33 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn33 60 Ry ecutsigx33 120 Ry kptopt33 1 ngkpt33 8 8 8 shiftk33 0 0 0 nkptgw33 29 kptgw33 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig33 1 prtden33 1 prtpot33 1 prtvxc33 1 #--- (4) PBE0 (sc perturb.) ----------------------# optdriver34 4 getwfk34 2 getqps34 33 gwcalctyp34 225 nband34 300 bdgw34 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn34 60 Ry ecutsigx34 120 Ry kptopt34 1 ngkpt34 8 8 8 shiftk34 0 0 0 nkptgw34 29 kptgw34 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig34 1 prtden34 1 prtpot34 1 prtvxc34 1 #--- (5) PBE0 (sc perturb.) ----------------------# optdriver35 4 getwfk35 2 getqps35 34 gwcalctyp35 225 nband35 300 bdgw35 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn35 60 Ry ecutsigx35 120 Ry kptopt35 1 ngkpt35 8 8 8 shiftk35 0 0 0 nkptgw35 29 kptgw35 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig35 1 prtden35 1 prtpot35 1 prtvxc35 1 #--- (1) HSE (sc perturb.) -----------------------# optdriver41 4 getwfk41 2 gwcalctyp41 125 icutcoul41 5 rcut41 9.090909 Bohr gwfockmix41 nband41 300 bdgw41 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn41 60 Ry ecutsigx41 120 Ry kptopt41 1 ngkpt41 8 8 8 shiftk41 0 0 0 nkptgw41 29 kptgw41 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig41 1 prtden41 1 prtpot41 1 prtvxc41 1 #--- (2) HSE (sc perturb.) -----------------------# optdriver42 4 getwfk42 2 getqps42 41 gwcalctyp42 125 icutcoul42 5 rcut42 9.090909 Bohr gwfockmix42 nband42 300 bdgw42 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn42 60 Ry ecutsigx42 120 Ry kptopt42 1 ngkpt42 8 8 8 shiftk42 0 0 0 nkptgw42 29 kptgw42 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig42 1 prtden42 1 prtpot42 1 prtvxc42 1 #--- (3) HSE (sc perturb.) -----------------------# optdriver43 4 getwfk43 2 getqps43 42 gwcalctyp43 125 icutcoul43 5 rcut43 9.090909 Bohr gwfockmix43 nband43 300 bdgw43 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn43 60 Ry ecutsigx43 120 Ry kptopt43 1 ngkpt43 8 8 8 shiftk43 0 0 0 nkptgw43 29 kptgw43 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig43 1 prtden43 1 prtpot43 1 prtvxc43 1 #--- (4) HSE (sc perturb.) -----------------------# optdriver44 4 getwfk44 2 getqps44 43 gwcalctyp44 125 icutcoul44 5 rcut44 9.090909 Bohr gwfockmix44 nband44 300 bdgw44 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn44 60 Ry ecutsigx44 120 Ry kptopt44 1 ngkpt44 8 8 8 shiftk44 0 0 0 nkptgw44 29 kptgw44 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig44 1 prtden44 1 prtpot44 1 prtvxc44 1 #--- (5) HSE (sc perturb.) -----------------------# optdriver45 4 getwfk45 2 getqps45 44 gwcalctyp45 125 icutcoul45 5 rcut45 9.090909 Bohr gwfockmix45 nband45 300 bdgw45 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 1 300 ecutwfn45 60 Ry ecutsigx45 120 Ry kptopt45 1 ngkpt45 8 8 8 shiftk45 0 0 0 nkptgw45 29 kptgw45 0 0 0 0.125 0 0 0.25 0 0 0.375 0 0 0.5 0 0 0.125 0.125 0 0.25 0.125 0 0.375 0.125 0 0.5 0.125 0 -0.375 0.125 0 -0.25 0.125 0 -0.125 0.125 0 0.25 0.25 0 0.375 0.25 0 0.5 0.25 0 -0.375 0.25 0 -0.25 0.25 0 0.375 0.375 0 0.5 0.375 0 -0.375 0.375 0 0.5 0.5 0 0.375 0.25 0.125 0.5 0.25 0.125 -0.375 0.25 0.125 0.5 0.375 0.125 -0.375 0.375 0.125 -0.25 0.375 0.125 -0.375 0.5 0.125 -0.25 0.5 0.25 prteig45 1 prtden45 1 prtpot45 1 prtvxc45 1 #-------------------------------------------------------------------------------#