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Liu-RXmohanchen
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Test: Add 110_PW_SY_symmetry_12K to test multiple k points for symmetry (#3023)
* Doc: fix parameters in relax module * Update input-main.md * Change positions of Default and Unit in relax module input-main.md * Doc: add interface of CANDELA doc * change even number of meshes to odd number in read_pp_upf100.cpp * change default scf_thr in PW+NSCF calculation. * change scf_thr to1e-6 in PW+NSCF calculation * fix 186_PW_SKG_10D10S according to the new diag_thr * improve the efficiency of cal_Mmn in the wannier90 interface * add output switch of wannier90 interface files to INPUT * Update write_input_test.cpp * add description of out_wannier_* in input-main.md * Update Wannier90.md * Update input-main.md * Update Wannier90.md * Test: add 110_PW_SY_symmetry_12K test * Update INPUT --------- Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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INPUT_PARAMETERS
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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ntype 1
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ecutwfc 50
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calculation scf
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scf_thr 1e-13
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out_chg 1
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suffix autotest
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K_POINTS
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0
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Gamma
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12 12 12 0 0 0
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This test for:
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*C-diamond
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*k-points 12*12*12
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*old upf pseudopotential
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*smearing_method default
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*ks_solver cg
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*mixing_type plain
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*mixing_beta 0.7
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ATOMIC_SPECIES
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C 12.000 C.pz-vbc.UPF
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LATTICE_CONSTANT
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6.1
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LATTICE_VECTORS
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-0.5 0.0 0.5
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0.0 0.5 0.5
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-0.5 0.5 0.0
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ATOMIC_POSITIONS
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Direct
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C
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0.0
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2
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0.875 0.875 0.875 0 0 0
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0.125 0.125 0.125 0 0 0
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etotref -308.2811875307045
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etotperatomref -154.14059376535226

tests/integrate/CASES

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109_PW_CR_moveatoms
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110_PW_SY
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110_PW_SY_symmetry
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110_PW_SY_symmetry_12K
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111_PW_elec_add
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111_PW_elec_minus
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111_PW_S2_elec_add

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