mirror of https://github.com/abinit/abinit.git
78 lines
1.9 KiB
Plaintext
78 lines
1.9 KiB
Plaintext
#Si under applied stress
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ndtset 2
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# Set 1 : initial self-consistency
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kptopt1 1
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tolvrs1 1.0d-18
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# Set 2 : response-function strain calculation
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rfphon2 1
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nqpt2 1
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qpt2 0 0 0
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rfstrs2 3
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getwfk2 -1
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kptopt2 2
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tolvrs2 1.0d-10
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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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#comon input data
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acell 10.215 10.215 9.70
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diemac 12.0
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ecut 5.0
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natom 2
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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 # These shifts will be the same for all grids
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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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nstep 50
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nband 4
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ntypat 1
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prtvol 10
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rprim 0.02498958 0.499375130 0.5
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0.499375130 0.02498958 0.5
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0.5243647 0.5243647 0.0
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typat 1 1
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#coordinates were optimized
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xred 3.2588142207E-03 3.2588142207E-03 2.8033396556E-04
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2.4674118578E-01 2.4674118578E-01 2.4971966604E-01
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znucl 14.00000
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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 = t81.abi, t82.abi, t83.abi
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#%% [files]
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#%% files_to_test =
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#%% t81.abo, tolnlines = 1, tolabs = 3.810e-09, tolrel = 2.000e-02
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = X. Wu
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#%% keywords = NC, DFPT
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#%% description =
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#%% Highly Strained Si (diamond) structure.
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#%% Self-consistent and response function calculations with respect to
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#%% strains and displacements in 3 direction are computed. The structure
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#%% is obtained from relaxing atoms only, after 5% strains eta_3 and eta_6
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#%% were applied on purpose. In this run, two DDB files are generated,
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#%% which are first order and second order derivative data base respectively.
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#%%<END TEST_INFO>
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