mirror of https://github.com/abinit/abinit.git
76 lines
1.8 KiB
Plaintext
76 lines
1.8 KiB
Plaintext
# Pt (fcc) with spin-orbit
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ndtset 3
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tolwfr 1.0d-10
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# Dataset 1 : self-consistent ground state calculation
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kptopt1 1
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nband 24
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ngkpt 4 4 4
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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############################
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# Dataset 2:
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# invoke ABINIT --> LOBSTER converter
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# Read previous WFK in IBZ and use symmetries
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# to produce new WFK in full BZ with istwfk == 1
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############################
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optdriver2 8
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wfk_task2 "wfk_fullbz"
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getwfk2 -1 # Read WKF in the IBZ
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# This to test the output of the KB form factors in netcdf mode.
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iomode2 3
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prtkbff2 1
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#prtvol2 2
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############################
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# Dataset 3: read WFK of dataset 2
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############################
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#getden3 1
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getwfk3 -1
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#getwfk3 1
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#istwfk3 *1
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kptopt3 3
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# common input data
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acell 3*7.41
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ecut 15.0
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natom 1
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nstep 50
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nspinor 2
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#nspden 1
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ntypat 1
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occopt 3
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rprim 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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tsmear 0.01
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typat 1
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xred 0.0 0.0 0.0
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znucl 78
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pp_dirpath "$ABI_PSPDIR"
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pseudos "78_Pt_r.oncvpsp.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t12.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = psp8, SOC
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#%% description =
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#%% Similar to v7[07]. Here we test optdriver 8 (WFK post-processing) with NC
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#%% and SO. More specifically, we reconstruct the wavefunctions in the full BZ in
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#%% dataset 2 and we use this WFK to restart the calculation in dataset 3 with
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#%% the full k-mesh (kptopt 3). The SCF cycle should exit at the first iteration
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#%% since the wavefunctions are already converged.
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#%%<END TEST_INFO>
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