mirror of https://github.com/abinit/abinit.git
122 lines
2.4 KiB
Plaintext
122 lines
2.4 KiB
Plaintext
# Testing CTQMC options
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#
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# == Convergency and starting
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# DATASET 1: LDA
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# DATASET 2: DMFT
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ndtset 2
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jdtset 1 2
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prtvol 4
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pawprtvol 3
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getwfk2 1
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nline2 10
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nnsclo2 10
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getden3 1
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##### CONVERGENCE PARAMETERS
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nstep1 30
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nstep2 1
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nstep3 30
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ecut 20
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pawecutdg 60
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tolvrs 1.0d-10
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nband 30
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occopt 3 tsmear 1200 K
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##### PHYSICAL PARAMETERS
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natom 5 ntypat 3 typat 1 2 3 3 3
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znucl 23.0 38.0 8.0
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# V Sr O*3
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xred 0.00 0.00 0.00 #vectors (X) of atom positions in REDuced coordinates
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0.50 0.50 0.50
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0.50 0.00 0.00
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0.00 0.50 0.00
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0.00 0.00 0.50
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acell 3*7.2605
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rprim 1.0 0.0 0.0 #Real space PRIMitive translations
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0.0 1.0 0.0
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0.0 0.0 1.0
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# == Points k and symetries
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kptopt 1
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ngkpt 6 6 6
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nshiftk 4
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shiftk 1/2 1/2 1/2
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1/2 0.0 0.0
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0.0 1/2 0.0
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0.0 0.0 1/2
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istwfk *1
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# == LDA+DMFT
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usedmft1 0
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usedmft2 1
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usedmft3 1
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dmftbandi 21
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dmftbandf 23
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dmft_nwlo 1600
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dmft_nwli 100000
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dmft_iter 10
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dmftcheck 0
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dmft_rslf 0
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dmft_mxsf 0.8
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dmft_dc 1
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dmft_t2g 1
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# == CTQMC
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dmft_solv 5 # CTQMC
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dmftqmc_l 800
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dmftqmc_n 1.d8
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dmftqmc_therm 10000
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# In general the correct value for dmftctqmc_basis is 1 (the default)
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dmftctqmc_basis 2 # to preserve the test:
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dmftctqmc_check 0 # check calculations
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dmftctqmc_correl 1 # correlations
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dmftctqmc_grnns 0 # green noise
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dmftctqmc_meas 1 # modulo de mesure E
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dmftctqmc_mrka 0 # markov analysis
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dmftctqmc_mov 0 # movie
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dmftctqmc_order 050 # perturbation
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# == DFT+U
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usepawu1 1
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usepawu 10
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dmatpuopt 1 # The density matrix: the simplest expression.
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lpawu 2 -1 -1
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f4of2_sla 0.0 0.0 0.0
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upawu1 0.0 0.0 0.0 eV
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jpawu1 0.0 0.0 0.0 eV
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upawu2 3.1333333333333333 0.0 0.0 eV
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jpawu2 0.7583333333333333 0.0 0.0 eV
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upawu3 0.0000000000000000 0.0 0.0 eV
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jpawu3 0.0000000000000000 0.0 0.0 eV
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#upawu3 3.1333333333333333 0.0 0.0 eV
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#jpawu3 0.7583333333333333 0.0 0.0 eV
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##jpawu 1.1666666666666663 0.0 0.0 eV
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################################
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#BANDSTRUCTURE
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################################
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dmft_rslf3 1
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tolwfr3 1.0d-12
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nbandkss3 20
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kssform3 3
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pawfatbnd3 1
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dmft_kspectralfunc3 1
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#Parameters (to uncomment) for bands structure
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iscf3 -2
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kptopt3 -4
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#ndivk3 4 5 5 7
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ndivk3 90 50 50 70
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#ndivk3 9 5 5 7
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kptbounds3 1/2 1/2 1/2 #R'
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0.0 0.0 0.0 #Gamma
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1/2 0.0 0.0 #X
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1/2 1/2 0.0 #M
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0.0 0.0 0.0 #Gamma
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