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mohanchenmohanchen
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update some README
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‎tests/integrate/127_PW_15_PK_AF/README‎

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pw
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init magnet: up + down
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SG15
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WRONG!!!!!
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pseudopot_cell_vnl::init_vnl

‎tests/integrate/127_PW_15_PK_AF_wfcinit/README‎

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Fe Antiferromagnetic
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NSPIN 2
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pw
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init magnet: up + down
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SG15
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init_wfc file
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init_chg wfc
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Fe AFM, pw basis, init magnet: up + down
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parameters: init_wfc file, init_chg wfc

‎tests/integrate/133_PW_DJ_PK/README‎

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This test for:
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*Si-dojo-PW
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*PW
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*2*2*2 K-points
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*dojo pseudopotential
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*smearing_method gauss
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*ks_solver cg
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*mixing_type broyden-kerker
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*mixing_beta 0.7
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Si-dojo-PW, 2*2*2 K-points

‎tests/integrate/135_PW_15_PK/README‎

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This test for:
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*GaAs-scf
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*PW
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*2*2*2 Kpoints
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*dojo pseudopotential
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*smearing_method gauss
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*ks_solver cg
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*mixing_type broyden-kerker
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*mixing_beta 0.4
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GaAs-scf, 2*2*2 Kpoints, dojo pseudopotential

‎tests/integrate/207_NO_KP_OB/README‎

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This test for: BANDS
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*Si-diamond
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*LCAO
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*sg15 pseudopotential
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*smearing_method gauss
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*ks_solver genelpa
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*restart from 4*4*4 consequence
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*do nscf
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nscf calculations, output bands

‎tests/integrate/207_NO_KP_OD/README‎

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This test for: DOS
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*Si-diamond
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*LCAO
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*kpoints 2*2*2
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*sg15 pseudopotential
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*smearing_method gauss
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*ks_solver genelpa
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*mixing_type broyden-kerker
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*mixing_beta 0.7
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*restart from 4*4*4kpoint consequence
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*do nscf
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nscf calculations and output DOS

‎tests/integrate/207_NO_OK/README‎

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This test for: output of kinectic energy density
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*Si-diamond
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*LCAO
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*kpoints 1*1*1
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*sg15 pseudopotential
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*smearing_method gauss
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output kinectic energy density using SCAN functional

‎tests/integrate/208_NO_KP_CF_RE/INPUT‎

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calculation relax
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#Parameters (Accuracy)
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ecutwfc 10
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scf_nmax 20
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scf_nmax 20
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basis_type lcao
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relax_nmax 2
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relax_nmax 2
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cal_stress 1
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cal_stress 1
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stress_thr 1e-6
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cal_force 1
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cal_force 1
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force_thr_ev 1.0e-3
2020

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ks_solver scalapack_gvx
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mixing_type broyden
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mixing_beta 0.7
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relax_new 0
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relax_new 0

‎tests/integrate/208_NO_KP_CF_RE/README‎

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This test for:
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*Si-deformation
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*LCAO
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*kpoints 2*2*2
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*sg15 pseudopotential
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*smearing_method gauss
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*ks_solver genelpa
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*mixing_type broyden-kerker
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*mixing_beta 0.7
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multiple k points and do relaxation

‎tests/integrate/208_NO_KP_CS_CR/README‎

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This test for: cell-relax
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*Si-deformation
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*LCAO
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*kpoints 2*2*2
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*sg15 pseudopotential
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*smearing_method gauss
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*ks_solver genelpa
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*mixing_type broyden-kerker
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*mixing_beta 0.7
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cell relxation with multiple k-points

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