mirror of https://github.com/abinit/abinit.git
77 lines
1.6 KiB
Plaintext
77 lines
1.6 KiB
Plaintext
# Crystalline aluminum :
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# create the screening file
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#Parameter for the screening calculation
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optdriver 3
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gwcalctyp 2
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nband 30
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ecuteps 4.0
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nfreqim 4
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nfreqre 10
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freqremax 1.
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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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nshiftk 1
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shiftk 0. 0. 0.
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istwfk *1
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#Definition of the SCF procedure
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nstep 50
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toldfe 1.0d-8
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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_2.abo, tolnlines= 32, tolabs= 1.1e-02, tolrel= 2.0e-00
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#%% [shell]
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#%% post_commands =
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#%% ww_cp tgw2_2o_SCR tgw2_3i_SCR;
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#%% ww_cp tgw2_2o_SCR tgw2_4i_SCR
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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 screening file
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#%%<END TEST_INFO>
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