# Crystalline alpha-quartz # DATASET 1 : Sigma calculation # optdriver 4 # Sigma run. irdwfk 1 irdscr 1 gwcalctyp 0 ppmodel 1 # G0W0 calculation with the plasmon-pole approximation. #gwcalctyp 2 # Uncomment this line to use the contour-deformation technique but remember to change the SCR file! gwpara 2 # Parallelization over bands. symsigma 1 # To enable the symmetrization of the self-energy matrix elements. ecutwfn 24 # Cutoff for the wavefunctions. ecuteps 8 # Cutoff in the correlation part. ecutsigx 20 # Cutoff in the exchange part. nband 50 # Number of bands for the correlation part. icutcoul 3 # old deprecated value of icutcoul, only used for legacy timopt -1 # List of k-points for GW corrections. nkptgw 5 kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 2.50000000E-01 0.00000000E+00 3.33333333E-01 5.00000000E-01 0.00000000E+00 3.33333333E-01 -2.50000000E-01 0.00000000E+00 3.33333333E-01 2.50000000E-01 2.50000000E-01 3.33333333E-01 bdgw 24 25 24 25 24 25 24 25 24 25 24 25 24 25 24 25 24 25 #################### COMMON PART ######################### # number of self-consistent field steps nstep 200 # energy cutoff [Ha]: ecut 24 #Definition of the k-point grid occopt 1 # Semiconductor kptopt 1 # Option for the automatic generation of k points, taking # into account the symmetry ngkpt 4 4 3 nshiftk 1 shiftk 0.0 0.0 0.0 istwfk *1 # Definition of the atom types npsp 2 znucl 14 8 ntypat 2 # Definition of the atoms natom 9 typat 3*1 6*2 # Experimental parameters (Wyckoff pag 312) # u(Si)= 0.465 # x= 0.415 ; y= 0.272 ; z= 0.120 acell 2*4.91304 5.40463 Angstrom xred 0.465 0.000 0.000 #Si 0.000 0.465 2/3 #Si -0.465 -0.465 1/3 #Si 0.415 0.272 0.120 #O -0.143 -0.415 0.4533333333333333 #O -0.272 0.143 0.7866666666666666 #O 0.143 -0.272 -0.120 #O 0.272 0.415 0.5466666666666666 #O -0.415 -0.143 0.2133333333333333 #O rprim 5.0000000000e-01 -8.6602540378e-01 0.0000000000e+00 5.0000000000e-01 8.6602540378e-01 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = tmbt_1.in, tmbt_2.in, tmbt_3.in, tmbt_4.in #%% [files] #%% psp_files = 14si.pspnc, 8o.pspnc #%% [paral_info] #%% max_nprocs = 20 #%% nprocs_to_test = 20 #%% [NCPU_20] #%% files_to_test = tmbt_4_MPI20.out, tolnlines = 0, tolabs = 1.100e-03, tolrel = 3.000e-03 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = GW #%% description = GW calculation for crystalline alpha-quartz. Sigma calculation #%%