mirror of https://github.com/abinit/abinit.git
105 lines
2.8 KiB
Plaintext
105 lines
2.8 KiB
Plaintext
#Test linear chain of atoms
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#Two psps (Si+Ge), but the mixing coefficients
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#are such that the pseudo-atoms are pure Si
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#This test is exactly the same as the Test_v2#4,
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#except for the definition of a pseudo-atom through
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#mixing coefficients. It should give exactly
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#the same numerical results.
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ndtset 3
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ntypalch 1 # This pseudo-atom is alchemical
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algalch 1 # (Not really needed : specify the alchemical mixing algorithm)
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mixalch 1.0 0.0 # Mixing coefficients : the pseudo-atom
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# is made of pure silicon
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znucl 14.0 32.0 # znucl(npsp) : Silicon, then Germanium
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#Ground state
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nqpt1 0
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#NSCF calculation with shift, q(0 0 1/2)
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nqpt2 1
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iscf2 -2
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qpt2 0.0 0.0 0.5
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getden2 1
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getwfk2 1
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#Phonon calculation at q(0 0 1/2), displacement of atom 1 in direction x
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nqpt3 1
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qpt3 0.0 0.0 0.5
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getwfk3 1
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getwfq3 2
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prtvol3 10
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rfphon3 1
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rfatpol 1 1
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rfdir 0 0 1
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diemix3 0.65
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diemac3 1.0
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tolwfr3 1.0d-15
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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npsp 2 # Two pseudopotentials to be read
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ntypat 1 # Only one type of pseudo-atom
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acell 3*10.00
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amu 1.0d0
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diemac 1.5
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ecut 1.20
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ixc 3
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kptopt 0
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kpt 0.00000 0.00000 -0.37500
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0.00000 0.00000 -0.12500
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0.00000 0.00000 0.12500
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0.00000 0.00000 0.37500
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natom 2
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nband 4
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ngfft 3*16
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nkpt 4
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nstep 30
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nsym 1
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occopt 1
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prtden 1
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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symrel 1 0 0
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0 1 0
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0 0 1
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xred 0.0 0.0 -0.15
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0.0 0.0 0.15
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tnons 3*0.0
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typat 1 1
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tolwfr 1.e-22
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wtk 4*0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.Hamann_mod, 32ge.SJ_mod"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_gnu_13.2_serial
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#%% [files]
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#%% files_to_test =
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#%% t92.abo, tolnlines = 5, tolabs = 1.1e-9, tolrel = 4.0e-02
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% Linear chain of X2 molecules (2 atoms per unit cell),
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#%% using alchemical atoms (well, with no mixing, just for a test)
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#%% Computation of the second derivative of the total energy
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#%% with respect to a atomic displacement perpendicular to
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#%% the chain, with q(0 0 1/2) wavevector.
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#%% The first psp is Si, the second one is Ge, but the
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#%% mixing coefficients are 1.0 and 0.0 .
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#%% See test 4 of v2, except with alchemy.
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#%% topics = AtomTypes
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#%%<END TEST_INFO>
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