mirror of https://github.com/abinit/abinit.git
89 lines
2.5 KiB
Plaintext
89 lines
2.5 KiB
Plaintext
################################################
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# TEST STRUCTURE VARIABLE. SEE DESCRIPTION BELOW
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################################################
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ndtset 5
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# This is just to test the prefix variables replacing the old files file.
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# Note the `varname = ""` format that will be searched by runtests.py to decide whether
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# prefix variables should be added to the initial input file before running.
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#
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indata_prefix = "t04.indata"
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outdata_prefix = "t04.outdata"
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tmpdata_prefix = "t04.tmpdata"
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output_file = "t04.output"
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pp_dirpath "$ABI_PSPDIR"
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pseudos = "PseudosTM_pwteter/12mg.pspnc, 05b.soft_tm"
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# MgB2 lattice structure.
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## ntypat 2
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## znucl 12 5
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## natom 3
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## typat 1*1 2*2
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## acell 2*3.086 3.523 Angstrom
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## rprim 0.866025403784439 0.5 0.0
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## -0.866025403784439 0.5 0.0
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## 0.0 0.0 1.0
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## # Atomic positions
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## xred
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## 0.0 0.0 0.0 # Mg
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## 1/3 2/3 0.5 # B
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## 2/3 1/3 0.5 # B
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# Test POSCAR format
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# Remember that positions and lattice vectors must be given with enough digits
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structure1 "poscar:t04_POSCAR"
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structure2 "abifile:t04.outdata_DS1_GSR.nc"
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structure3 "abifile:t04.outdata_DS1_HIST.nc"
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structure4 "abivars:mgb2.ucell"
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structure5 "poscar:t04_cart_POSCAR"
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# Global variables
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.0 0.0 0.0
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occopt 4
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tsmear 0.03
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tolvrs 1.0e-10
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ecut 28/2 Hartree
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nband 8
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exec_args = --dry-run
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#%% [files]
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#%% files_to_test =
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#%% t04.output, tolnlines = 0, tolabs = 1.1e-06, tolrel = 1.1e-04
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [shell]
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#%% pre_commands =
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#%% pw_cp PseudosTM_pwteter/12mg.pspnc 12mg.pspnc;
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#%% pw_cp 05b.soft_tm 05b.soft_tm;
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#%% iw_cp t04_POSCAR t04_POSCAR;
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#%% iw_cp t04_cart_POSCAR t04_cart_POSCAR;
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#%% iw_cp mgb2.ucell mgb2.ucell;
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#%% iw_cp t04.outdata_DS1_GSR.nc t04.outdata_DS1_GSR.nc;
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#%% iw_cp t04.outdata_DS1_HIST.nc t04.outdata_DS1_HIST.nc;
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = POSCAR
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#%% description =
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#%% Test the `structure` variable used to specify the crystalline structure
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#%% without having to enter explicitly natom, ntypat, typat and znucl.
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#%% Different options are tested. Initialize structure from:
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#%%
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#%% 1) An external POSCAR file with symbols (VASP5 format)
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#%% 2) An external netcdf file produced by Abinit.
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#%% 3) An external txt file with Abinit variables.
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#%%
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#%% Test also the prefix variables that replace the old files file.
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#%%
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#%% topics = UnitCell
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#%%<END TEST_INFO>
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