mirror of https://github.com/abinit/abinit.git
115 lines
2.0 KiB
Plaintext
115 lines
2.0 KiB
Plaintext
#------------------------#
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# INPUT FILE FOR ABINIT #
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# Al - fcc - gamma #
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#------------------------#
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#
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# - Options for link
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#--------------------
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ndtset 5
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#
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# - Options for output
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#----------------------
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enunit 2
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prtvol 1
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#
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# - Parameters governing the convergence
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#----------------------------------------
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ecut 6.
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nband 20
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occopt 3
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tsmear 0.0002
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#
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# - Options for the choice of calculations
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#-----------------------------------------
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ixc 1
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nstep 30
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#
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# SC run
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toldfe1 1.d-10
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nqpt1 0
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prtden1 1
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npulayit1 1 #This allows to find the minimum
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#
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# NSC run
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iscf2 -2
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tolwfr2 1.0d-22
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nqpt2 0
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getden2 1
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getwfk2 1
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#
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# ddk response function
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iscf3 -3
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tolwfr3 1.0d-22
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nqpt3 1
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qpt3 0.0d0 0.0d0 0.0d0
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rfdir3 1 0 0
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rfelfd3 2
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getwfk3 2
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# ddk response function
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iscf4 -3
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tolwfr4 1.0d-22
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nqpt4 1
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qpt4 0.0d0 0.0d0 0.0d0
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rfdir4 0 1 0
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rfelfd4 2
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getwfk4 2
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# ddk response function
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iscf5 -3
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tolwfr5 1.0d-22
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nqpt5 1
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qpt5 0.0d0 0.0d0 0.0d0
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rfdir5 0 0 1
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rfelfd5 2
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getwfk5 2
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#
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# - Definition of special k-points
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#----------------------------------
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kptopt 0
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nkpt 1
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kpt 0.0 0.0 0.0
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wtk 1.0
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kptnrm 1
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#
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# - Definition of the unit cell
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#--------------------------------
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acell 3*7.6557
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rprim 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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natom 1
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ntypat 1
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typat 1
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znucl 13.
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xred 0.0 0.0 0.0
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amu 26.98
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#
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# - Symmetries of the lattice
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#
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nsym 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/13al.3.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t78.abi, t79.abi
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#%% [files]
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#%% files_to_test = t78.abo, tolnlines= 3, tolabs= 3.000e-07, tolrel= 4.000e-04, fld_options=-medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC, DFPT
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#%% authors = V. Recoules
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#%% description =
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#%% Aluminum FCC. Only one k point. Preparation of the conductivity test number 79.
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#%% Of course, 1 k point is much to small to allow to get the correct conductivity,
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#%% but it is for testing purposes only.
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#%%<END TEST_INFO>
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