mirror of https://github.com/abinit/abinit.git
82 lines
1.8 KiB
Plaintext
82 lines
1.8 KiB
Plaintext
# Si in diamond structure
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acell 3*10.25
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 2
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ntypat 1
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typat 2*1
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xred 0.000 0.000 0.000
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0.250 0.250 0.250
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znucl 14.0
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enunit 2
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intxc 1
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ndtset 4
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ecut 6
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ecutwfn 6
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ecuteps 1.50304505E+00 Hartree
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# wavefunction calculation
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occopt1 1
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prtvol1 0
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nline1 3
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nstep1 10
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tolwfr1 1.0d-16
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getwfk1 0 # Just to avoid problem with reference out file.
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# chi0 calculation
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awtr 0 # Note : the default awtr 1 is better
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optdriver2 3
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optdriver3 3
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optdriver4 3
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getwfk 1
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ppmfrq 16.5 eV
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prtsuscep 1
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nqptdm2 1
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nqptdm3 2
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nqptdm4 3
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qptdm2
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0.000010 0.000020 0.000030
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qptdm3
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-0.250000 0.000000 0.250000
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0.000000 0.500000 0.500000
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qptdm4
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0.500000 0.000000 0.000000
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-0.250000 0.000000 -0.250000
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-0.250000 0.500000 0.250000
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# valid for all datasets
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nband 10
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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 0.5 0.5 0.5
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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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istwfk 2*1
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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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#%% test_chain = t87.abi, t88.abi, t89.abi, t90.abi, t91.abi
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#%% [files]
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#%% files_to_test = t87.abo, tolnlines= 3, tolabs= 1.100e-03, tolrel= 1.000e-02
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% keywords = GW, MINIMAL
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#%% authors = R. Shaltaf
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#%% description =
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#%% Test on splitting screening calculation using nqptdm and qptdm
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#%% Si in 2-atom diamond unit cell (nkpt 2; ecut 6)
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#%% In dataset 1, ABINIT finds the ground state (tolwfr 1.0d-16)
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#%% the eigenvectors necessary for the GW calculation being stored in _WFK.
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#%% In datasets 2-4, ABINIT computes the eps^-1 matrix for 1 qpt , 2 qpts, 3qpts respectively
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#%%<END TEST_INFO>
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