mirror of https://github.com/abinit/abinit.git
101 lines
2.1 KiB
Plaintext
101 lines
2.1 KiB
Plaintext
#################
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# Diamond: Stopping Power calculation with the GW part
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#################
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ndtset 3
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################
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# DATASET 2: random stopping power within RPA
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################
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optdriver2 3
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symchi2 1
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getwfk2 -1
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ecuteps2 2.0
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ecutwfn2 10.0
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inclvkb2 0
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# definition of the frequency grid
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gwcalctyp2 12
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nfreqim2 0
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nfreqre2 40
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freqremax2 15.0
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zcut2 5.0 eV
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# definition of the velocity range
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npvel2 40 # Number of velocity
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pvelmax2 4.0 0.0 0.0 # Vector of the maximum velocity
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# indicating the direction of the calculation
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# in cartesian coordinates
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################
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# DATASET 3: random stopping power within TD-LDA
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################
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optdriver3 3
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gwgamma3 2 # TD-LDA kernel included (Test-particle)
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symchi3 1
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getwfk3 -2
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ecuteps3 2.0
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ecutwfn3 10.0
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inclvkb3 0
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# definition of the frequency grid
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gwcalctyp3 12
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nfreqim3 0
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nfreqre3 40
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freqremax3 15.0
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zcut3 5.0 eV
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# definition of the velocity range
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npvel3 40 # Number of velocity
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pvelmax3 4.0 0.0 0.0 # Vector of the maximum velocity
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# indicating the direction of the calculation
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# in cartesian coordinates
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################
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prtwf 1
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prtden 0
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enunit 1
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nband 25
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acell 3*6.745
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rprim 0. 0.5 0.5 0.5 0. 0.5 0.5 0.5 0.
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natom 2
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ntypat 1
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typat *1
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znucl 6
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xred 0. 0. 0. 0.25 0.25 0.25
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kptopt 1
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.0 0.0 0.0
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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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istwfk *1
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ecut 10.
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toldfe 1.d-7
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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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#%% [files]
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#%% files_to_test = t16.abo, tolnlines=15, tolabs=2.1e-03, tolrel=1.100e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 6
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#%% [extra_info]
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#%% authors = A. Shukri, F. Bruneval
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#%% keywords = GW
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#%% description = Random stopping power within RPA and TD-LDA
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#%% topics = RandStopPow
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#%%<END TEST_INFO>
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