mirror of https://github.com/abinit/abinit.git
87 lines
2.8 KiB
Plaintext
87 lines
2.8 KiB
Plaintext
#######################################
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# INPUT FILE FOR ABINIT #
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# #
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# Hydronium ion + NH3 molecule #
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# Ground state calculation #
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# keeping O and H atoms fixed #
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#######################################
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# Definition of the unit cell
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# ===========================
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natom 8
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ntypat 3
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# Species
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# O N H
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znucl
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8 7 1
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typat
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1 3 3 2 3 3 3 3
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acell 1.90000000000000e+01 9.45000000000000e+00 9.45000000000000e+00
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xcart
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 # O (H2O)
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-5.74665717010524e-01 -3.59803855701426e-01 1.71719413695318e+00 # H (H2O)
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-6.09436677855620e-01 1.70604475276916e+00 -3.55835430822367e-01 # H (H2O)
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7.55890453154257e+00 0.00000000000000e+00 0.00000000000000e+00 # N (NH3)
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8.47920115825788e+00 -2.81947139026538e-01 -1.69489536858513e+00 # H (NH3)
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7.96330592398010e+00 -1.48683652135442e+00 1.19222821723755e+00 # H (NH3)
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8.21841895191966e+00 1.64576248913011e+00 8.07291003968747e-01 # H (NH3)
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5.58603044880996e+00 1.05635690828307e-01 -2.56435836232582e-01 # H (proton)
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natfix 2
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iatfix 1 4 # Keep O and N atoms fixed
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pp_dirpath "$ABI_PSPDIR/"
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pseudos "8o_hard.paw, 7n.paw, 1h.paw"
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# Electronic configuration
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# ========================
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nband 10 # Number of bands to compute
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kptopt 0 # No autogeneration of kpts so only use Gamma (0,0,0)
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cellcharge 1.0 # Charge of the simulation cell
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# Convergence parameters
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# ======================
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ecut 20
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pawecutdg 40
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# Control of the SCF cycle
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# ========================
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toldff 5.0d-7 # Stopping criterion of SCF cycle
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nstep 50 # Maximal number of SCF steps
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# Control of the relaxation
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# =========================
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ionmov 2 # BFGS (Broyden) algorithm for ions relaxation
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optcell 0 # No cell optimization
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ntime 500 # Max. number of "time" steps
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tolmxf 5.0d-5 # Stopping criterion of relaxation cycle
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# Parallelization
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# ===============
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paral_kgb 1 # Force use of lobpcg WITH parallelism on 1 CPU
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bandpp 10
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% [NCPU_1]
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#%% files_to_test =
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#%% timages_02_MPI1.abo, tolnlines = 7, tolabs = 7.500e-04, tolrel = 2.100e-01, fld_options = -easy
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#%% [paral_info]
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#%% nprocs_to_test = 1
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = G. Genestes, M. Torrent, J. Bieder
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#%% keywords =
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#%% description =
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#%% Hydronium ion + NH3 molecule
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#%% Ground state calculation
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#%% keeping O and H atoms fixed
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#%%<END TEST_INFO>
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