mirror of https://github.com/abinit/abinit.git
86 lines
2.7 KiB
Plaintext
86 lines
2.7 KiB
Plaintext
# Crystalline silicon. Preparatory run for GWR code
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# Dataset 1: ground state calculation to compute the density.
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# Dataset 2: KS band structure calculation along a k-path.
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# Include geometry and pseudos
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include "gwr_include.abi"
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ndtset 2
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prtwf -1 # Don't need wavefunctions.
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#paral_kgb 1 # Activate spin/k-point/band/FFT
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#autoparal 1 # Automatic selection of np* variables.
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#npfft 1 # Disable MPI-FFT
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####################
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# Dataset 1: SCF run
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####################
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nband1 6
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# Definition of the k-point grid
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ngkpt1 4 4 4
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nshiftk1 4
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shiftk1 0.0 0.0 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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tolvrs1 1.e-12
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#######################################
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# Dataset 2: Band structure calculation
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#######################################
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getden2 -1
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nband2 12
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nbdbuf2 4
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tolwfr2 1e-20
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iscf2 -2 # NSCF run
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# K-path in reduced coordinates:
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# Generate using `abistruct.py kpath gwr_include.abi`
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ndivsm2 5
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kptopt2 -11
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kptbounds2
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+0.000000000 +0.000000000 +0.000000000 # $\Gamma$
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+0.500000000 +0.000000000 +0.500000000 # X
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+0.500000000 +0.250000000 +0.750000000 # W
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+0.375000000 +0.375000000 +0.750000000 # K
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+0.000000000 +0.000000000 +0.000000000 # $\Gamma$
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+0.500000000 +0.500000000 +0.500000000 # L
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+0.625000000 +0.250000000 +0.625000000 # U
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+0.500000000 +0.250000000 +0.750000000 # W
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+0.500000000 +0.500000000 +0.500000000 # L
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+0.375000000 +0.375000000 +0.750000000 # K
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+0.625000000 +0.250000000 +0.625000000 # U
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+0.500000000 +0.000000000 +0.500000000 # X
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# Definition of the SCF procedure
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nstep 100 # Maximal number of SCF cycles
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diemac 12.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescription for bulk silicon.
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tgwr_1.abi, tgwr_2.abi, tgwr_3.abi, tgwr_4.abi, tgwr_5.abi
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#%% need_cpp_vars = HAVE_LINALG_SCALAPACK
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#%% exclude_builders = eos_nvhpc_23.9_elpa
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#%% [shell]
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#%% pre_commands = iw_cp gwr_include.abi gwr_include.abi
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#%% [files]
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#%% files_to_test =
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#%% tgwr_1.abo, tolnlines = 25, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% [paral_info]
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#%% max_nprocs = 12
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, GWR
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#%% description =
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#%% Crystalline silicon. Preparatory run for GWR code
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#%% Dataset 1: ground state calculation to compute the density.
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#%% Dataset 2: KS band structure calculation along a k-path.
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#%%<END TEST_INFO>
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