mirror of https://github.com/abinit/abinit.git
66 lines
1.4 KiB
Plaintext
66 lines
1.4 KiB
Plaintext
# H2
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getwfk -1 # Use GS wave functions from dataset1
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#Size-dependent parameters
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acell 15 2*10
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natom 2
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typat 1 1
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xcart -7.3817368392E-01 0.0 0.0 # Equilibrium position
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7.3817368392E-01 0.0 0.0
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nband 2
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# Miscellaneous
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nkpt 1
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ngkpt 1 1 1
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shiftk 0.0 0.0 0.0
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ntypat 1
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znucl 1
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diemac 2.0d0
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ecut 20.00
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enunit 2
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nstep 30
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nsym 1
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tolwfr 1.0d-18
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prtvha 1
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prtvhxc 1
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prtpot 1
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prtden 1
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prtvpsp 1
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prtvclmb 1
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#occopt 2
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#occ 2.00 0.00
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/1h.1.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t04.abi, t05.abi
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#%% [files]
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#%% files_to_test =
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#%% t04.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = MINIMAL
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#%% description =
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#%% Hydrogen dimer in a big cell.
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#%% Produce different files (_DEN, _POT, _VHXC, _VHA), for subsequent analysis by CUT3D (see next run).
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#%% Note the following values, that will allow to check the correctness of the subsequent analysis :
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#%% Kinetic energy = 1.02998395409183E+00
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#%% Hartree energy = 8.05073794254872E-01
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#%% Loc. psp. energy= -2.53949740885919E+00
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#%% Band energy (Ha)= -7.2732761066E-01
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#%% Also, the mean of the Vxc potential is announced to be
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#%% Average Vxc (hartree)= -0.05293
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#%%<END TEST_INFO>
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