mirror of https://github.com/abinit/abinit.git
446 lines
18 KiB
Plaintext
446 lines
18 KiB
Plaintext
# Test for advanced contour deformation options.
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# Input file for GW calculation
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ndtset 10 # Total number of datasets
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symsigma 0
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#jdtset 1 2 3 4 5 6 7 8 9 10 # Specification of datasets
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# List of datasets
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# DS1 : Density file
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# DS2 : Shifted wavefunctions
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# DS3 : Unshifted wavefunctions
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# DS4 : Calculation of the screening (inzgrid)
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# DS5 : Calculation of the screening (default w freqim_alpha)
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# DS6,7,8,9i,10 : Calculation of the self-energy
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# at Gamma for several different CD methods
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#===========================================
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# THE INPUT VARIABLES IN THIS SECTION ARE
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# THE SAME FOR ALL DATASETS
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#===========================================
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enunit 0 # Units only in Hartrees
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#Definition of the unit cell
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acell 3*10.18 # This is equivalent to 10.18 10.18 10.18
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rprim 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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#Definition of the atom types
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ntypat 1 # There are two type of atom
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znucl 14 # Si (Silicon)
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#Definition of the atoms
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natom 2 # There are four atoms in total (2xZnO)
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typat 1 1
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xred # This keyword indicate that the location of the atoms
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# will follow, one triplet of number for each atom
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-1/8 -1/8 -1/8
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1/8 1/8 1/8
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#Definition of the planewave basis set
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ecut 6.0 Ha # Maximal kinetic energy cut-off, in Hartree
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ecutsm 0.5 # Introduce a smooth cutoff within
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# an 0.5 Ha region
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optforces 0 # Do not calculate forces
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#------ BEGIN DATASETS --------
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#-------------------------------------------------------
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# DATASET 1: CALCULATION OF THE DENSITY FILE
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#-------------------------------------------------------
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prtden1 1 # Output the density
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nband1 10 # Specify slightly more than the occupied bands
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# to help convergence
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nbdbuf1 2 # Don't worry about the precise convergence of
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# the last three bands
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# Definition of the k-point grid
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# In the calculation of the density, this is shifted
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kptopt1 1 # Option for the automatic generation of k
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# points, taking into account the symmetry
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kptrlatt1 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk1 1 # Number of shifts of k-point grid
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shiftk1 0.5 0.5 0.5 # Shift of k-point grid
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# If you want info on k-point grids, turn these on and
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# the above four keywords off, then run just dataset 1
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#prtkpt1 1
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#kptrlen1 80.
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#Definition of the SCF procedure
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nstep1 10 # Maximal number of SCF cycles
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tolvrs1 1.0d-16 # Stopping criterion on residual of potential
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diemac1 12.0 # Preconditioning of SCF cycle
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#--------------------------------------------------
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#--------------------------------------------------
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# DATASET 2: CALCULATION OF WAVEFUNCTIONS (shifted k grid)
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#--------------------------------------------------
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nband2 22 # Number of bands to be computed
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nbdbuf2 2 # Buffer of a extra states for convergence
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iscf2 -2 # Read the density and only calculate wavefunctions
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# i.e. the density is frozen
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getden2 1 # Use the previously calculated _DEN file
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# dataset 1
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#getwfk2 2 # Uncomment this if you want to restart
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# from a previous wfk calculation
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istwfk2 *1 # Do not use symmetry in wfk storage
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# Definition of the k-point grid
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kptopt2 1 # Option for the automatic generation of k
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# points, taking into account the symmetry
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kptrlatt2 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk2 1 # Number of shifts of k-point grid
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shiftk2 0.5 0.5 0.5 # Set shift
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#Definition of the SCF procedure
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nstep2 20 # Maximal number of SCF or non-SCF cycles
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tolwfr2 1.0d-21 # For response function calculations
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# the wavefunctions need to be highly
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# converged. (10^-21-10^-23)
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#--------------------------------------------------
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#--------------------------------------------------
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# DATASET 3: CALCULATION OF WAVEFUNCTIONS (unshifted k grid)
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#--------------------------------------------------
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nband3 22 # Number of bands to be computed
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nbdbuf3 2 # Buffer of a extra states for convergence
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iscf3 -2 # Read the density and only calculate wavefunctions
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# i.e. the density is frozen
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getden3 1 # Use the previously calculated _DEN file
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# dataset 1
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#getwfk2 2 # Uncomment this if you want to restart
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# from a previous wfk calculation
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istwfk3 *1 # Do not use symmetry in wfk storage
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# Definition of the k-point grid
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kptopt3 1 # Option for the automatic generation of k
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# points, taking into account the symmetry
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kptrlatt3 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk3 1 # Number of shifts of k-point grid
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shiftk3 0.0 0.0 0.0 # Set shift
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#Definition of the SCF procedure
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nstep3 20 # Maximal number of SCF or non-SCF cycles
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tolwfr3 1.0d-21 # For response function calculations
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# the wavefunctions need to be highly
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# converged. (10^-21-10^-23)
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#--------------------------------------------------
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#--------------------------------------------------
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# DATASET 4: CALCULATION OF THE SCREENING (inzgid test)
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#--------------------------------------------------
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optdriver4 3 # Do a standard (one-shot) screening calculation
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gwcalctyp4 2 # Do Contour Deformation integration
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gwpara4 2 # Use parallellism over bands
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nband4 20 # Number of bands to be read in from _KSS
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# A screening calculation parallelises over the
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# number of unoccupied bands, so 96-6=90 in this case
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# Good combinations of processors:
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# 2 proc: 90/2 = 45 each
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# 3 proc: 90/3 = 30 each
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# 5 proc: 90/5 = 18 each, etc...
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istwfk4 *1 # No symmetry in wfk storage
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getwfk4 2 # Get KSS file from dataset 2 (SHIFTED k-grid)
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ecuteps4 1.5 Ha # Cut-off energy of plane waves set to represent
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# the screening matrix (usually much less than for
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# the wavefunctions) This is the most expensive
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# parameter since the time scales as the cube of this
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ecutwfn4 6. # Cut off for the wavefunctions used in the screening
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# (usually same as ecut, but you can test lowering it)
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inclvkb4 2 # Fast and accurate calculation of certain matrix elements
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awtr4 1 # Use time-reversal symmetry
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symchi4 1 # Use crystal symmetries in calc. of Chi
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kptrlatt4 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk4 1 # Number of shifts of k-point grid
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shiftk4 0.5 0.5 0.5 # Set shift
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gwmem4 11 # Set to 00 for memory-saving in screening calc.
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# Frequency treatment (equidistant grid in real frequency,
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# The maximum frequency needs to be higher than the difference
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# between biggest included quasiparticle energy and the
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# highest transition energy
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gw_frqim_inzgrid4 1 # Use inverse-z grids
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gw_frqre_inzgrid4 1 # NOTE: This grid is activated here just
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# so that the input variable is tested
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# it is *NOT* efficient to use this along the
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# real axis for practical Contour Deformation
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# calculations. (See the documentation)
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nfreqre4 8
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nfreqim4 8
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ppmfrq4 26. eV # This overrides the default
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# plasma frequency and affects the grid
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# distribution (See the documentation)
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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#--------------------------------------------------
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#--------------------------------------------------
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# DATASET 5: CALCULATION OF THE SCREENING (freqim_alpha test)
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#--------------------------------------------------
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optdriver5 3 # Do a standard (one-shot) screening calculation
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gwcalctyp5 2 # Do Contour Deformation integration
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gwpara5 2 # Use parallellism over bands
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nband5 20 # Number of bands to be read in from _KSS
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# A screening calculation parallelises over the
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# number of unoccupied bands, so 96-6=90 in this case
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# Good combinations of processors:
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# 2 proc: 90/2 = 45 each
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# 3 proc: 90/3 = 30 each
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# 5 proc: 90/5 = 18 each, etc...
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istwfk5 *1 # No symmetry in wfk storage
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getwfk5 2 # Get KSS file from dataset 2 (SHIFTED k-grid)
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ecuteps5 1.5 Ha # Cut-off energy of plane waves set to represent
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# the screening matrix (usually much less than for
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# the wavefunctions) This is the most expensive
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# parameter since the time scales as the cube of this
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ecutwfn5 6. # Cut off for the wavefunctions used in the screening
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# (usually same as ecut, but you can test lowering it)
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inclvkb5 2 # Fast and accurate calculation of certain matrix elements
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awtr5 1 # Use time-reversal symmetry
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symchi5 1 # Use crystal symmetries in calc. of Chi
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kptrlatt5 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk5 1 # Number of shifts of k-point grid
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shiftk5 0.5 0.5 0.5 # Set shift
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gwmem5 11 # Set to 00 for memory-saving in screening calc.
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# Frequency treatment (equidistant grid in real frequency,
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# The maximum frequency needs to be higher than the difference
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# between biggest included quasiparticle energy and the
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# highest transition energy
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nfreqre5 8
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nfreqim5 8
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freqim_alpha5 6.0
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ppmfrq5 26. eV # This overrides the default
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# plasma frequency and affects the grid
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# distribution (See the documentation)
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#--------------------------------------------------
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#--------------------------------------------------
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# DATASET 5: CALCULATION OF THE SELF-ENERGY (SIGMA)
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# CORRECTION AT GAMMA
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#--------------------------------------------------
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optdriver6 4 # Do a sigma calculation
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gwcalctyp6 2 # Do Contour Deformation integration
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gwpara6 2 # Use parallellism over bands
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nband6 20 # The *full* number of bands is parallelised over the procs
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istwfk6 *1 # Wavefunction storage type one, for each
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# irreducible k-point
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getwfk6 3 # Get KSS file from dataset 3 (unshifted k-points)
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getscr6 5 # Read screening (_SCR) file from dataset 5
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ecuteps6 1.5 Ha # This sets the cut-off energy for
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# the correlation part. Can max be what was
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# set in dataset 6
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ecutwfn6 6. Ha # Cut-off energy of pw set to represent wfk
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ecutsigx6 6. Ha # Cut-off energy of pw sum in Sigma
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symsigma6 1 # Use crystal symmetries in calc. of Chi
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# k-point grid of wavefunctions
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kptrlatt6 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk6 1 # Number of shifts of k-point grid
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shiftk6 0.0 0.0 0.0 # Set zero shift
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# Definition of k-points to calc. for GW
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nkptgw6 1 # Number of k-points
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kptgw6 # List of k-points for GW correction
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0.0 0.0 0.0 # Gamma point
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bdgw6 1 7 # start/stop bands
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gwmem6 11 # Set to 00 for memory-saving in sigma calc.
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gw_icutcoul6 3 # old deprecated value of icutcoul, only used for legacy
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#--------------------------------------------------
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#--------------------------------------------------
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# DATASET 7: CALCULATION OF THE SELF-ENERGY (SIGMA)
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# CORRECTION AT GAMMA (TRAPEZOID)
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#--------------------------------------------------
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optdriver7 4 # Do a sigma calculation
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gwcalctyp7 2 # Do Contour Deformation integration
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cd_frqim_method7 2 # Use TRAPEZOID integration
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gwpara7 2 # Use parallellism over bands
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nband7 20 # The *full* number of bands is parallelised over the procs
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istwfk7 *1 # Wavefunction storage type one, for each
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# irreducible k-point
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getwfk7 3 # Get KSS file from dataset 3 (unshifted k-points)
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getscr7 4 # Read screening (_SCR) file from dataset 6
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ecuteps7 1.5 Ha # This sets the cut-off energy for
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# the correlation part. Can max be what was
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# set in dataset 6
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ecutwfn7 6. Ha # Cut-off energy of pw set to represent wfk
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ecutsigx7 6. Ha # Cut-off energy of pw sum in Sigma
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symsigma7 1 # Use crystal symmetries in calc. of Chi
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# k-point grid of wavefunctions
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kptrlatt7 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk7 1 # Number of shifts of k-point grid
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shiftk7 0.0 0.0 0.0 # Set zero shift
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# Definition of k-points to calc. for GW
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nkptgw7 1 # Number of k-points
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kptgw7 # List of k-points for GW correction
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0.0 0.0 0.0 # Gamma point
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bdgw7 1 7 # start/stop bands
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gwmem7 11 # Set to 00 for memory-saving in sigma calc.
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ppmfrq7 26. eV
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gw_icutcoul7 3 # old deprecated value of icutcoul, only used for legacy
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#--------------------------------------------------
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#--------------------------------------------------
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# DATASET 8: CALCULATION OF THE SELF-ENERGY (SIGMA)
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# CORRECTION AT GAMMA (NSPLINE)
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#--------------------------------------------------
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optdriver8 4 # Do a sigma calculation
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gwcalctyp8 2 # Do Contour Deformation integration
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cd_frqim_method8 3 # Use NSPLINE integration
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gwpara8 2 # Use parallellism over bands
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nband8 20 # The *full* number of bands is parallelised over the procs
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istwfk8 *1 # Wavefunction storage type one, for each
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# irreducible k-point
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getwfk8 3 # Get KSS file from dataset 3 (unshifted k-points)
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getscr8 4 # Read screening (_SCR) file from dataset 4
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ecuteps8 1.5 Ha # This sets the cut-off energy for
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# the correlation part. Can max be what was
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# set in dataset 6
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ecutwfn8 6. Ha # Cut-off energy of pw set to represent wfk
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ecutsigx8 6. Ha # Cut-off energy of pw sum in Sigma
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symsigma8 1 # Use crystal symmetries in calc. of Chi
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# k-point grid of wavefunctions
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kptrlatt8 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk8 1 # Number of shifts of k-point grid
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shiftk8 0.0 0.0 0.0 # Set zero shift
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# Definition of k-points to calc. for GW
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nkptgw8 1 # Number of k-points
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kptgw8 # List of k-points for GW correction
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0.0 0.0 0.0 # Gamma point
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bdgw8 1 7 # start/stop bands
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gwmem8 11 # Set to 00 for memory-saving in sigma calc.
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ppmfrq8 26. eV
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gw_icutcoul8 3 # old deprecated value of icutcoul, only used for legacy
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#--------------------------------------------------
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#--------------------------------------------------
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# DATASET 9: CALCULATION OF THE SELF-ENERGY (SIGMA)
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# CORRECTION AT GAMMA
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#--------------------------------------------------
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optdriver9 4 # Do a sigma calculation
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gwcalctyp9 2 # Do Contour Deformation integration
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cd_frqim_method9 4 # Use NSPLINE integration (level 2)
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gwpara9 2 # Use parallellism over bands
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nband9 20 # The *full* number of bands is parallelised over the procs
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istwfk9 *1 # Wavefunction storage type one, for each
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# irreducible k-point
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getwfk9 3 # Get KSS file from dataset 3 (unshifted k-points)
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getscr9 4 # Read screening (_SCR) file from dataset 6
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ecuteps9 1.5 Ha # This sets the cut-off energy for
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# the correlation part. Can max be what was
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# set in dataset 6
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ecutwfn9 6. Ha # Cut-off energy of pw set to represent wfk
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ecutsigx9 6. Ha # Cut-off energy of pw sum in Sigma
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symsigma9 1 # Use crystal symmetries in calc. of Chi
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# k-point grid of wavefunctions
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kptrlatt9 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk9 1 # Number of shifts of k-point grid
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shiftk9 0.0 0.0 0.0 # Set zero shift
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# Definition of k-points to calc. for GW
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nkptgw9 1 # Number of k-points
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kptgw9 # List of k-points for GW correction
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0.0 0.0 0.0 # Gamma point
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bdgw9 1 7 # start/stop bands
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gwmem9 11 # Set to 00 for memory-saving in sigma calc.
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ppmfrq9 26. eV
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gw_icutcoul9 3 # old deprecated value of icutcoul, only used for legacy
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#--------------------------------------------------
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#--------------------------------------------------
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# DATASET 10: CALCULATION OF THE SELF-ENERGY (SIGMA)
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# CORRECTION AT GAMMA
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#--------------------------------------------------
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optdriver10 4 # Do a sigma calculation
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gwcalctyp10 2 # Do Contour Deformation integration
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cd_frqim_method10 5 # Use NSPLINE integration (level 3)
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gwpara10 2 # Use parallellism over bands
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nband10 20 # The *full* number of bands is parallelised over the procs
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istwfk10 *1 # Wavefunction storage type one, for each
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# irreducible k-point
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getwfk10 3 # Get KSS file from dataset 3 (unshifted k-points)
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getscr10 4 # Read screening (_SCR) file from dataset 4
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ecuteps10 1.5 Ha # This sets the cut-off energy for
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# the correlation part. Can max be what was
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# set in dataset 6
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ecutwfn10 6. Ha # Cut-off energy of pw set to represent wfk
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ecutsigx10 6. Ha # Cut-off energy of pw sum in Sigma
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symsigma10 1 # Use crystal symmetries in calc. of Chi
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# k-point grid of wavefunctions
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kptrlatt10 2 2 -2 #k-point lattice
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-2 2 -2
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-2 2 2
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nshiftk10 1 # Number of shifts of k-point grid
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shiftk10 0.0 0.0 0.0 # Set zero shift
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# Definition of k-points to calc. for GW
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nkptgw10 1 # Number of k-points
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kptgw10 # List of k-points for GW correction
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0.0 0.0 0.0 # Gamma point
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bdgw10 1 7 # start/stop bands
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gwmem10 11 # Set to 00 for memory-saving in sigma calc.
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ppmfrq10 26. eV
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gw_icutcoul10 3 # old deprecated value of icutcoul, only used for legacy
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#--------------------------------------------------
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t22.abo, tolnlines = 600, tolabs = 1.1e-2, tolrel = 6.0e-2, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = M. Stankovski
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#%% keywords = GW
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#%% description =
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#%% Test new integration method and grid options for the integral
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#%% along the imaginary axis in contour deformation calculations.
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#%%<END TEST_INFO>
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