mirror of https://github.com/abinit/abinit.git
121 lines
4.0 KiB
Plaintext
121 lines
4.0 KiB
Plaintext
# ====================================================== #
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# ABINIT - INPUT FILE - GA2O3 10 ATOMS #
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# ====================================================== #
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#
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#wfoptalg 114 # LOBPCG
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wfoptalg 111 # ChebFi
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#timopt -1
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ndtset 2
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cprj_in_memory1 0
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cprj_in_memory2 1
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#npband 16
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nstep 6
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nband 60
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nbdbuf 15
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# --------------------------------------------------------
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# ========= Basis =========
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#ecut 18.
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#pawecutdg 36.
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ecut 3.
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pawecutdg 5.
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# ========= Syms and Kpt ============
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nsym 0
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kptopt 1 ngkpt 1 1 1
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istwfk *1
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nshiftk 1 shiftk 3*0.
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# ========= SCF =========
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tolvrs 1.d-8
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# ========= Misc. ==========
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prtwf 0
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prtden 0
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prteig 0
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# ========= Cell ============
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natom 10
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ntypat 2
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# Species
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# Ga O
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znucl
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31 8
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typat
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# 1 1 1 1 2 2 2 2 2 2
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1 1 2 2 1 1 2 2 2 2
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acell 1.88972613288564e+00 1.88972613288564e+00 1.88972613288564e+00
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rprim
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6.22768602919811e+00 -1.54124518219215e+00 0.00000000000000e+00
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6.22768602919811e+00 1.54124518219215e+00 0.00000000000000e+00
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-1.39028711037749e+00 0.00000000000000e+00 5.70806210051196e+00
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# For information : gprimd
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# 4.24858612098447e-02 -1.71671974940852e-01 1.03480908534679e-02
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# 4.24858612098447e-02 1.71671974940852e-01 1.03480908534679e-02
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# -0.00000000000000e+00 0.00000000000000e+00 9.27069816816706e-02
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# angdeg 1.03280406055376e+02 1.03280406055376e+02 2.78008444293180e+01
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# xcart
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# 2.08831083347647e+01 0.00000000000000e+00 2.21523329672184e+00
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# 1.46743085246486e+01 0.00000000000000e+00 3.38791706770949e+00
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# 2.68718541058890e-02 0.00000000000000e+00 8.57144082274972e+00
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# 6.23567166422193e+00 0.00000000000000e+00 7.39875705176207e+00
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# 3.56072516751089e+00 0.00000000000000e+00 1.17654421120650e+00
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# 1.83038344243747e+01 0.00000000000000e+00 4.69855274955938e+00
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# 2.60614576449582e+00 0.00000000000000e+00 6.08812136991218e+00
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# 1.10014042441481e+01 0.00000000000000e+00 2.76958814825558e+00
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# 1.73492550213597e+01 0.00000000000000e+00 9.61012990826506e+00
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# 9.90857594472252e+00 0.00000000000000e+00 8.01708597121598e+00
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xred
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9.10160277757069e-01 9.10160277757069e-01 2.05367592659819e-01
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6.58509108949336e-01 6.58509108949336e-01 3.14083565535163e-01
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1.63455461663955e-01 1.63455461663955e-01 1.09073862635997e-01
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8.26275219694215e-01 8.26275219694215e-01 4.35588643683764e-01
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8.98397222429313e-02 8.98397222429313e-02 7.94632407340181e-01
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3.41490891050664e-01 3.41490891050664e-01 6.85916434464837e-01
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1.73724780305785e-01 1.73724780305785e-01 5.64411356316236e-01
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4.96064083615107e-01 4.96064083615107e-01 2.56760157726102e-01
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8.36544538336045e-01 8.36544538336045e-01 8.90926137364003e-01
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5.03935916384893e-01 5.03935916384893e-01 7.43239842273898e-01
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pp_dirpath="$ABI_PSPDIR/Psdj_paw_pbe_std/"
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pseudos "Ga.xml, O.xml"
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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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#%% need_cpp_vars = HAVE_FFTW3 or HAVE_DFTI
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#%% [files]
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#%% files_to_test =
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#%% t18.abo, tolnlines= 0, tolabs= 0, tolrel= 0, fld_options = -ridiculous
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#%% [paral_info]
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#%% nprocs_to_test = 4
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#%% max_nprocs = 4
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#%% [NCPU_4]
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#%% files_to_test =
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#%% t18_MPI4.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -ridiculous
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#%% [extra_info]
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#%% authors = L. Baguet
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#%% keywords = PAW,CPRJ
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#%% description = Compare cprj_in_memory=1 with cprj_in_memory=0 (chebfi2). Test atoms not ordered by types. PAW,istwfk=1.
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#%%<END TEST_INFO>
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