mirror of https://github.com/abinit/abinit.git
35 lines
1.5 KiB
Plaintext
35 lines
1.5 KiB
Plaintext
#################################################################
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## Automatic tutorial for ABINIT: ##
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## Linear Response Hubbard U and Hund's J (LRUJ) ##
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## post-processing utility for the determination of ##
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## said parameters in situ and ab initio ##
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## Initialization of WFK files ##
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## ##
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## Antiferro. II NiO, 4 atom | Hubbard U on Ni 3d | LMac 2022 ##
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#################################################################
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#List of files to be read into LRUJ via command line
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tlruj_2.o_DS1_LRUJ.nc tlruj_2.o_DS2_LRUJ.nc tlruj_2.o_DS3_LRUJ.nc tlruj_2.o_DS4_LRUJ.nc tlruj_2.o_DS5_LRUJ.nc
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = lruj
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#%% test_chain = tlruj_1.abi,tlruj_2.abi,tlruj_3.abi
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#%% [files]
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#%% files_to_test =
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#%% tlruj_3.stdout, tolnlines = 10, tolabs = 1.01e-03, tolrel = 1.01e-03, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = L. MacEnulty
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#%% keywords = PAW, DFTU,LRUJ,UJDET,linear,response,Hubbard U
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#%% description =
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#%% AFII NiO 4-atom cell | LRUJ utility | LMac 2022
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#%% Linear Response Hubbard U and Hund's J (LRUJ)
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#%% post-processing utility for the determination of
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#%% said parameters in situ and ab initio
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#%%<END TEST_INFO>
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