mirror of https://github.com/abinit/abinit.git
81 lines
1.9 KiB
Plaintext
81 lines
1.9 KiB
Plaintext
# Test iron BCC metallic spin-polarized DFPT q/=0 (GEMM nonlop)
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ndtset 1
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jdtset 2
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use_gemm_nonlop2 1
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nsppol 2
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spinat 0 0 4
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#Response-function calculation, with q=0.5
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rfphon2 1 # Will consider phonon-type perturbation
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nqpt2 1 # One wavevector is to be considered
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qpt2 0 0 0.5
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getwfk2 1
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nstep2 3 # Much too small, only for testing purposes
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kptopt 3
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ecut 10.0
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occopt 7
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nband 12
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bandpp 6
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# PAW
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pawecutdg 20
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pawnphi 8
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pawntheta 5
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pawxcdev 0
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nstep 12
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tolwfr 1.0d-12
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nline 6 # For testing purposes
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tolrde 0.001 # For testing purposes
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#Definition of the k-point grid
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ngkpt 4 4 4 # Much too coarse. Only for testing purposes.
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#Definition of the atoms
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natom 1
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typat 1 # This atom is of type 1, that is, Fe
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xred # This keyword indicate that the location of the atoms
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0.0 0.0 0.0 # will follow, one triplet of number for each atom
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# Triplet giving the REDUCED coordinate of atom 1.
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# Triplet giving the REDUCED coordinate of atom 1.
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ntypat 1
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znucl 26
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#Definition of the unit cell
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acell 3*4.8
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rprim -0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26fe.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t22.abi, t23.abi, t24.abi
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#%% [files]
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#%% files_to_test =
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#%% t23.abo, tolnlines = 51, tolabs = 8.0e-2, tolrel = 2.0e-1, fld_options= -easy ;
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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. Sarraute, X. Gonze
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#%% keywords = PAW, DFPT
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#%% description =
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#%% BCC iron, ferromagnetic, GGA, PAW.
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#%% Test DFPT phonon q/=0.5, using GEMM nonlop.
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#%% Works with 26fe.paw, where usexcnhat/=0 . See test v9#41 for the usexcnhat==0 case.
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#%% The portability is very low (see tolabs). There is a suspicion of initializing problem.
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#%% The convergence seems OK though.
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#%% topics = PAW
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#%%<END TEST_INFO>
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