mirror of https://github.com/abinit/abinit.git
149 lines
4.7 KiB
Plaintext
149 lines
4.7 KiB
Plaintext
# GW calculation for C in the diamond structure
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# Dataset 1: ground state calculation
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# Dataset 2: calculation of the WFK file
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# Dataset 3: calculation of the screening for two frequencies (will be used in t537)
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# Dataset 3: calculation of the screening for six frequencies (will be used in t537)
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#
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ndtset 4
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gwpara 2
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enunit 1
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symsigma 0
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# Dataset1: usual self-consistent ground-state calculation
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# Definition of the k-point grid
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ngkpt1 4 4 4
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nshiftk1 4
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shiftk1 0.5 0.5 0.5 # This grid is the most economical
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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prtden1 1 # Print out density
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tolvrs1 1.0d-10
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# Dataset2: calculation of WFK file
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# Definition of k-points
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ngkpt2 2 2 2
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nshiftk2 4
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shiftk2 0.0 0.0 0.0 # This grid contains the Gamma point
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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istwfk2 *1 # Option needed for Gamma
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iscf2 -2 # Non self-consistent calculation
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getden2 -1 # Read previous density file
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nband2 20
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tolwfr2 1.0d-10
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# Dataset3: Calculation of the screening (epsilon^-1 matrix)
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optdriver3 3 # Screening calculation
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ngkpt3 2 2 2
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nshiftk3 4
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shiftk3 0.0 0.0 0.0 # This grid contains the Gamma point
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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istwfk3 *1 # Option needed for Gamma
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getwfk3 2 # Obtain WFK file from previous dataset
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nband3 20 # Bands to be used in the screening calculation
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ecuteps3 4.0 # Dimension of the screening matrix
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inclvkb3 2
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prtsuscep3 1
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# Definition of k-points
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optdriver4 4
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gwcalctyp4 28
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getscr4 -1
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getwfk4 2
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ngkpt4 2 2 2
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nshiftk4 4
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shiftk4 0.0 0.0 0.0 # This grid contains the Gamma point
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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istwfk4 *1 # Option needed for Gamma
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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nband4 20 # Bands to be used in the Self-Energy calculation
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ecuteps4 4.0
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ecutsigx4 4.0 # Dimension of the G sum in Sigma_x
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# (the dimension in Sigma_c is controlled by ecuteps)
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nkptgw4 6 # number of k-point where to calculate the GW correction
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kptgw4
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-2.50000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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bdgw 1 8 # calculate GW corrections for bands from 4 to 5
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1 8
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1 8
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1 8
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1 8
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1 8
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# Definition of the unit cell: fcc
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acell 3*6.7406530878521345 #Same parameters as Shiskin
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rprim 0.0 0.5 0.5 #FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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# Definition of the atom types
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ntypat 1
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znucl 6
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# Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1
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xred # Reduced coordinate of atoms
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0.0 0.0 0.0
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0.25 0.25 0.25
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# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
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ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
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ecutwfn 8.0
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# Definition of the SCF procedure
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nstep 250 # Maximal number of SCF cycles
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diemac 12.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescription for bulk silicon.
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t04.abi, t05.abi
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#%% [files]
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#%% files_to_test =
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#%% t04.abo, tolnlines = 5, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium
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#%% [shell]
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#%% post_commands =
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#%% ww_cp t04o_DS2_WFK t05i_DS1_WFK;
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#%% ww_cp t04o_DS2_WFK t05i_DS2_WFK;
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#%% ww_cp t04o_DS2_WFK t05i_DS3_WFK;
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#%% ww_cp t04o_DS3_SCR t05i_DS1_SCR;
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#%% ww_cp t04o_DS3_SCR t05i_DS3_SCR;
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#%% ww_cp t04o_DS3_SUS t05i_DS2_SUS;
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#%% ww_cp t04o_DS4_QPS t05i_DS3_QPS
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, GW
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#%% description =
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#%% Carbon in diamond structure. Chained GW calculation: The first run produces the WFK, the SCR, the SUSC
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#%% and the QPS file. These file are subsequently read and used in t537 using irdwfk, irdscr, irdsuscep and irdqps
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#%% In the second dataset of t85, the screened interaction W is approximated using the test-electron
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#%% expression with the TDDFT ALDA kernel (gwgamma==1).
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#%%<END TEST_INFO>
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