# GW calculation for C in the diamond structure # Dataset 1: ground state calculation # Dataset 2: calculation of the WFK file # Dataset 3: calculation of the screening for two frequencies (will be used in t537) # Dataset 3: calculation of the screening for six frequencies (will be used in t537) # ndtset 4 gwpara 2 enunit 1 # Dataset1: usual self-consistent ground-state calculation # Definition of the k-point grid ngkpt1 4 4 4 nshiftk1 4 shiftk1 0.5 0.5 0.5 # This grid is the most economical 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 prtden1 1 # Print out density tolvrs1 1.0d-10 # Dataset2: calculation of WFK file # Definition of k-points ngkpt2 2 2 2 nshiftk2 4 shiftk2 0.0 0.0 0.0 # This grid contains the Gamma point 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 istwfk2 *1 # Option needed for Gamma iscf2 -2 # Non self-consistent calculation getden2 -1 # Read previous density file nband2 20 tolwfr2 1.0d-10 # Dataset3: Calculation of the screening (epsilon^-1 matrix) optdriver3 3 # Screening calculation ngkpt3 2 2 2 nshiftk3 4 shiftk3 0.0 0.0 0.0 # This grid contains the Gamma point 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 istwfk3 *1 # Option needed for Gamma getwfk3 2 # Obtain WFK file from previous dataset nband3 20 # Bands to be used in the screening calculation ecuteps3 4.0 # Dimension of the screening matrix inclvkb3 2 prtsuscep3 1 # Definition of k-points optdriver4 4 gwcalctyp4 28 getscr4 -1 getwfk4 2 ngkpt4 2 2 2 nshiftk4 4 shiftk4 0.0 0.0 0.0 # This grid contains the Gamma point 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 istwfk4 *1 # Option needed for Gamma icutcoul4 3 # old deprecated value of icutcoul, only used for legacy #symsigma4 1 nband4 20 # Bands to be used in the Self-Energy calculation ecuteps4 4.0 ecutsigx4 4.0 # Dimension of the G sum in Sigma_x # (the dimension in Sigma_c is controlled by ecuteps) nkptgw4 6 # number of k-point where to calculate the GW correction kptgw4 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 bdgw 1 8 # calculate GW corrections for bands from 4 to 5 1 8 1 8 1 8 1 8 1 8 # Definition of the unit cell: fcc acell 3*6.7406530878521345 #Same parameters as Shiskin rprim 0.0 0.5 0.5 #FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 # Definition of the atom types ntypat 1 znucl 6 # Definition of the atoms natom 2 # There are two atoms typat 1 1 xred # Reduced coordinate of atoms 0.0 0.0 0.0 0.25 0.25 0.25 # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 8.0 # Maximal kinetic energy cut-off, in Hartree ecutwfn 8.0 # Definition of the SCF procedure nstep 250 # Maximal number of SCF cycles diemac 12.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescription for bulk silicon. ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = t04.in, t05.in #%% [files] #%% files_to_test = #%% t04.out, tolnlines = 5, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium #%% psp_files = 6c.pspnc #%% [shell] #%% post_commands = #%% ww_cp t04o_DS2_WFK t05i_DS1_WFK; #%% ww_cp t04o_DS2_WFK t05i_DS2_WFK; #%% ww_cp t04o_DS2_WFK t05i_DS3_WFK; #%% ww_cp t04o_DS3_SCR t05i_DS1_SCR; #%% ww_cp t04o_DS3_SCR t05i_DS3_SCR; #%% ww_cp t04o_DS3_SUS t05i_DS2_SUS; #%% ww_cp t04o_DS4_QPS t05i_DS3_QPS #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, GW #%% description = #%% Carbon in diamond structure. Chained GW calculation: The first run produces the WFK, the SCR, the SUSC #%% and the QPS file. These file are subsequently read and used in t537 using irdwfk, irdscr, irdsuscep and irdqps #%% In the second dataset of t85, the screened interaction W is approximated using the test-electron #%% expression with the TDDFT ALDA kernel (gwgamma==1). #%%