mirror of https://github.com/abinit/abinit.git
109 lines
3.9 KiB
Plaintext
109 lines
3.9 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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# String method #
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# Moving the proton from H2O to NH3 #
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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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natfix 2
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iatfix 1 4
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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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# In order to obtain portability of the test, a much too stringent value for toldff is asked, and the limitation of the number of steps
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# is governed by a relatively low nstep. In real production conditions, the commented values would be better.
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toldff 1.0d-9 # 5.0d-7 # Stopping criterion of SCF cycle
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nstep 12 # 50 # Maximal number of SCF steps
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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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npimage 10 # Use 10 CPUs for the image parallelization
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# Definition of the path
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# ======================
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xcart
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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-7.11193309720352e-01 -5.39542527497972e-01 1.64610788936525e+00
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-7.27063671207315e-01 1.63955592306938e+00 -5.38641863769265e-01
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7.55890453154257e+00 0.00000000000000e+00 0.00000000000000e+00
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8.21347479352361e+00 -1.88733372964621e-01 -1.80400454958594e+00
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8.16212513700922e+00 -1.48685156144099e+00 1.07110274118997e+00
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8.20460466973224e+00 1.65135345075879e+00 7.59565622295564e-01
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1.94291127433874e+00 4.23039089066905e-02 2.90003186750848e-02
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xcart_lastimg
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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-5.89914827008103e-01 -3.69484303034365e-01 1.70993308126728e+00
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-6.31462177443216e-01 1.69647064450604e+00 -3.63402648099217e-01
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7.55890453154257e+00 0.00000000000000e+00 0.00000000000000e+00
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8.47755158608181e+00 -2.92869889937304e-01 -1.69495641512467e+00
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7.95559134567592e+00 -1.48518446265367e+00 1.19746604398273e+00
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8.22948557282829e+00 1.64540409916636e+00 8.00487248896275e-01
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5.58796603232530e+00 1.14380617889722e-01 -2.55240071529671e-01
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# String controls
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# ===============
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nimage 12 # Number of points along the string
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imgmov 2 # Selection of "String Method" algo
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ntimimage 50 # Max. number of relaxation steps of the string
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tolimg 0.0001 # Tol. criterion (will stop when average energy of cells < tolimg)
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dynimage 0 10*1 0 # Keep first and last images fixed
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = scope_gnu_12.2_mpich
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#%% [files]
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#%% [NCPU_10]
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#%% files_to_test =
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#%% timages_04_MPI10.abo, tolnlines = 55, tolabs = 5.5e-3, tolrel = 9.3e-1, fld_options = -easy;
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#%% [paral_info]
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#%% nprocs_to_test = 10
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors =
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#%% keywords =
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#%% description =
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#%% Hydronium ion + NH3 molecule
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#%% String method
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#%% Moving the proton from H2O to NH3
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#%% keeping O and H atoms fixed
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#%%<END TEST_INFO>
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