mirror of https://github.com/abinit/abinit.git
83 lines
1.7 KiB
Plaintext
83 lines
1.7 KiB
Plaintext
# Crystalline aluminum
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# Create the WFK file for the GW calculation.
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ndtset 2
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nband1 6
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toldfe1 1.0d-8
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iscf2 -2
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getden2 1
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nband2 35
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nbdbuf2 5
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tolwfr2 1.0d-10
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#Definition of occupation numbers
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occopt 3
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tsmear 0.05
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#Definition of the unit cell
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acell 3*7.652
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atom types
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ntypat 1
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znucl 13
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#Definition of the atoms
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natom 1
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typat 1
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xred 0.0 0.0 0.0
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#Definition of the planewave basis set
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ecut 8.0
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#Definition of the k-point grid
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ngkpt 4 4 4
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#64 k points
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nshiftk 1
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shiftk 0. 0. 0.
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istwfk *1
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#256 k points
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#nshiftk 4
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#shiftk 0 0 0 1/2 1/2 0 1/2 0 1/2 0 1/2 1/2
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#istwfk 19*1
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#Definition of the SCF procedure
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nstep 50
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prtvol 5
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enunit 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pbe_std_psp8/Al.psp8"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tgw2_1.abi, tgw2_2.abi, tgw2_3.abi, tgw2_4.abi
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#%% [files]
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#%% files_to_test =
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#%% tgw2_1.abo, tolnlines=0, tolabs=0.000e+00, tolrel=3.000e-02
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#%% [shell]
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#%% post_commands =
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#%% ww_cp tgw2_1o_DS2_WFK tgw2_2i_WFK;
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#%% ww_cp tgw2_1o_DS2_WFK tgw2_3i_WFK;
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#%% ww_cp tgw2_1o_DS2_WFK tgw2_4i_WFK;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = F. Bruneval
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#%% keywords = GW
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#%% description =
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#%% Crystalline aluminum
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#%% Create the WFK file for the GW calculation.
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#%%<END TEST_INFO>
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