mirror of https://github.com/abinit/abinit.git
76 lines
1.6 KiB
Plaintext
76 lines
1.6 KiB
Plaintext
# Calculation of velocity matrix elements (DDK) with
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# optdriver 8 and wfk_task4 "wfk_ddk"
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ndtset 4
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prtvol 1 # To activate output of ddk to ab_out. DO NOT USE in production.
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# valid for all datasets
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ecut 20
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tolwfr 1.0d-16
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nband 10
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nbdbuf 2
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ngkpt 4 4 4
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# Shifted k-mesh to avoid gamma (velocities are zero there --> difficult to test with fldiff.pl)
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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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############
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optdriver2 8
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getwfk2 1 # Read WFK in the IBZ
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wfk_task2 "wfk_ddk" # Activate computation of DDK file
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inclvkb2 0 # Only kinetic part (fast but inaccurate, mainly for convergence studies)
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############
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# Dataset 3
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############
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optdriver3 8
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getwfk3 1
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wfk_task3 "wfk_ddk" # Standard calculation with NL part included and useylm 0
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############
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# Dataset 4
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############
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optdriver4 8
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wfk_task4 "wfk_ddk"
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getwfk4 1
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useylm4 1 # Ylm are supported but only if istwfk == 1.
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# Si in diamond structure
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acell 3*10.25
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rprim
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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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natom 2
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ntypat 1
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typat 2*1
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xred 0.00 0.00 0.00
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0.25 0.25 0.25
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znucl 14.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si-GGA.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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#%% t59.abo, tolnlines = 70, tolabs = 1.0e-3, tolrel = 2.0e-2
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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, DFPT
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#%% description =
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#%% Calculation of velocity matrix elements (DDK) with
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#%% optdriver 8 and wfk_task4 "wfk_ddk".
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#%%<END TEST_INFO>
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