# Molecular SiH4 in GWLS (G0W0 with Lanczos basis and Sternheimer equations) # There are 3 datasets # 1: Calculation of the Ground State density # 2: Calculation of the Ground State wavefunctions # 3: Calculation of the Self-Energy matrix element ndtset 3 ### Specific variables # Ground state calculation (density) toldfe1 1d-10 paral_kgb1 0 # Parallel ground state calculations don't work for molecules (the minimisation algorithm becomes unstable). # Ground state calculation (wavefunctions) tolwfr2 1d-25 getden2 1 iscf2 -2 paral_kgb2 0 # GWLS calculation for the HOMO tolwfr3 1d-25 # This is the precision to which the Sternheimer eqs. are solved in GWLS. getden3 1 getwfk3 2 optdriver3 66 # This is the optdriver triggering a GWLS calculation. gwls_band_index3 4 # This is the band for which the matrix element of the Self-energy is requested : gw_customnfreqsp3 1 # This is the number if frequencies at which the matrix element of the Self-energy is requested. gw_freqsp3 -0.5558150504 # These are the frequencies at which the matrix element of the Self-energy is requested. gwls_stern_kmax3 8 # This controls the convergence with respect to the size of the dielectric matrix. gwls_kmax_complement3 8 # This controls the convergence with respect to the size of the MODEL dielectric matrix. gw_icutcoul3 0 # For molecules, the coulomb potential needs to be spherically truncated. rcut3 9.0 # The spherical truncation has this radius. prtwf3 0 # By default, WFs would be printed with mpiio. However, the NAG compiler (on petrus) takes forever to do so. Since these WFs are totally unuseful and this is not a mpiio test, printing WFs is disabled. prtden3 0 # Same reason as WFs. gwls_recycle3 1 # The writing to file (gwls_recycle3 2) is more desirable as it saves a lot of RAM on production runs, but petrus + NAG 5.3.1 + OpenMPI 1.6.2 cause a BUG with writing / reading unformatted fortran files. For the time being, we won't test this, then. ### Common variables # Other parameters istwfk *1 # GWLS doesn't support time reversal symetry. nline 100 # GWLS linear equation solver may require many steps at problematic frequencies. # Number of bands # NOTE : The last band must be higher in energy that the higher gw_customnfreqsp requested by the user. nband 10 # Parallelisation : GWLS supports parallelism over bands and FFTs (from the ground state implementation), # but FFT parallelism tends to have poor efficiency in GWLS. # The optimum is usually to set the highest possible npband. paral_kgb 1 npfft 2 npband 2 # Cutoff energy ecut 1.0 # Definition of the unit cell acell 3*18 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 # Definition of the atom types ntypat 2 znucl 14 1 # Definition of the atomic structure natom 5 typat 1 2 2 2 2 xcart 0.00000000000000 0.00000000000000 0.00000000000000 1.63281519635864 1.63281519635864 1.63281519635864 -1.63281519635864 -1.63281519635864 1.63281519635864 1.63281519635864 -1.63281519635864 -1.63281519635864 -1.63281519635864 1.63281519635864 -1.63281519635864 # BZ sampling for GW. kptopt 1 # Option for the automatic generation of k points, nkpt 1 ngkpt 1 1 1 nshiftk 1 shiftk 0.0 0.0 0.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/14si.pspgth, PseudosGTH_pwteter/01h.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% [paral_info] #%% nprocs_to_test = 4 #%% max_nprocs = 4 #%% [NCPU_4] #%% files_to_test = t77_MPI4.abo, tolnlines= 20, tolabs = 1.0e-4, tolrel = 1.0e-4, fld_options = -ridiculous; #%% [extra_info] #%% authors = J. Laflamme Janssen #%% keywords = GW, GWLS #%% description = #%% Molecular SiH4 in GWLS (G0W0 with Lanczos basis and Sternheimer equations) #%% topics = GWls #%%