mirror of https://github.com/abinit/abinit.git
51 lines
1.7 KiB
Plaintext
51 lines
1.7 KiB
Plaintext
!Input file for the anaddb code. Analysis of the AlAs ddb
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! ddb file
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ddb_filepath = "trf2_3.ddb.abo"
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! output file
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output_file = "trf2_7.abo"
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outdata_prefix = "trf2_7o"
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!Flags
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ifcflag 1 ! Interatomic force constant flag
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ifcout 0
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thmflag 1 ! Thermodynamical properties flag
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!Wavevector grid number 1 (coarse grid, from DDB)
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brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
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ngqpt 4 4 4 ! Monkhorst-Pack indices
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nqshft 1 ! number of q-points in repeated basic q-cell
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q1shft 3*0.0
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!Interatomic force constant info
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dipdip 1 ! Dipole-dipole interaction treatment
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!Wavevector grid number 2 (series of fine grids, extrapolated from interat forces)
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ng2qpt 20 20 20 ! sample the BZ up to ngqpt2
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ngrids 5 ! number of grids of increasing size
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q2shft 3*0.0
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!Thermal information
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nchan 1250 ! # of channels for the DOS with channel width 1 cm-1
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nwchan 5 ! # of different channel widths from this integer down to 1 cm-1
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thmtol 0.120 ! Tolerance on thermodynamical function fluctuations
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ntemper 10 ! Number of temperatures
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temperinc 20. ! Increment of temperature in K for temperature dependency
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tempermin 20. ! Minimal temperature in Kelvin
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% exclude_builders = eos_gnu_13.2_serial
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#%% test_chain = trf2_1.abi, trf2_2.abi, trf2_3.abi, trf2_4.abi, trf2_5.abi, trf2_6.abi, trf2_7.abi
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#%% [files]
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#%% files_to_test = trf2_7.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = X. Gonze, J. Zwanziger
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#%% keywords =
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#%% description = Input file for the anaddb code. Analysis of the SiO2 DDB
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#%%<END TEST_INFO>
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