mirror of https://github.com/abinit/abinit.git
107 lines
2.1 KiB
Plaintext
107 lines
2.1 KiB
Plaintext
ndtset 2
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# wannier 90
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prtwant1 2
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w90iniprj1 2
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w90prtunk1 0
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prtden1 1
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# band structure
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iscf2 -2
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tolwfr2 1.0d-20
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ndivsm2 20
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getden2 1
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getwfk2 1
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kptopt2 -3
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kptbounds2
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0 0 0 #Gam
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1/2 -1/2 1/2 #H
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0 0 1/2 # N
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0 0 0 #Gam
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1/4 1/4 1/4 # P # removed the following for speed
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1/2 -1/2 1/2 #H
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1/4 1/4 1/4 # P
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0 0 1/2 # N
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# Added by runtests.py
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output_file = "t05.abo"
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indata_prefix = "t05i"
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outdata_prefix = "t05o"
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tmpdata_prefix = "t05t"
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# end runtests.py section
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# bcc iron : test wannier90 interface with nspinor=2 and nspden=4
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spinat
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0.00000000000000 0.00000000000000 4.00000000000000
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accuracy 6 # this sets pawecutdg to 2 * ecut
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autoparal 0
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paral_kgb 0
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chksymbreak 0
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diemac 4
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diemix 0.7
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ecut 10
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ecutsm 0.5
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istwfk *1
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ixc 11
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kptopt 3
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natom 1
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nband 24
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nspden 4
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nspinor 2
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nstep 40
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occopt 7
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tsmear 1e-3
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prtvol 3
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#Definition of the unit cell
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acell 3*1.4240579775266868 Angstrom
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rprim
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-1 1 1 1 -1 1 1 1 -1
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# 1.00000000000000 0.00000000000000 0.00000000000000
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# -0.33333333177848 0.94280904213179 0.00000000000000
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# -0.33333333441130 -0.47140452114185 0.81649658028510
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#scalecart
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# 1.01 1.0 0.99 # This is to break the symmetry, and improve portability
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#Definition of the atom types
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ntypat 1
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znucl 26
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#Enumerate different atomic species
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typat
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1
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#Definition of the atoms
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xcart
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0.00000000000000 0.00000000000000 0.00000000000000
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ngkpt 4 4 4
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nshiftk 1
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shiftk
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0 0 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pbe_std/Fe.xml"
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## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_gnu_13.2_serial
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#%% [files]
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#%% files_to_test = t05.abo, tolnlines= 64, tolabs= 1.1e-4, tolrel= 1.1
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#%% extra_inputs = t05o_DS1_w90.win
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = MJV and X. He
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#%% keywords = PAW, Wannier90
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#%% description =
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#%% Wannier function for bcc Fe.
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#%% To check whether wannier90 interface works properly with nspinor=2 and nspden=4
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#%% Small accuracy parameters, small k-mesh and large test tolerance are used.
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#%%<END TEST_INFO>
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