mirror of https://github.com/abinit/abinit.git
68 lines
1.5 KiB
Plaintext
68 lines
1.5 KiB
Plaintext
# Crystalline BCC Na:
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# impose a physical temperature tphysel, and convolute the occupation statistics
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# with the cold-smearing scheme of Marzari, in order to accelerate k-point convergence
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# see Phys Rev B 65, 035111 (2001)
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ndtset 9
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udtset 3 3
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# 4 physical temperatures
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tphysel?1 10 K
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tphysel?2 50 K
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tphysel?3 300 K
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# for each temperature, try 3 broadenings
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occopt 4
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tsmear1? 0.0001 # Hartree
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tsmear2? 0.001 # Hartree
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tsmear3? 0.005 # Hartree
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nstep11 7
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toldfe11 1.e-13 # This small value is used to render the code portable
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# 1.e-12 is usually good for production calculations.
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nstep 3
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# intermediate k-point grid, where improvement with tsmear can be seen
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kptopt 1
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ngkpt 6 6 6
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nshiftk 2
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shiftk
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0.25 0.25 0.25
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-0.25 -0.25 -0.25
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getwfk -1
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toldfe 1.e-15
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ecut 4
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natom 1
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ntypat 1
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typat 1
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znucl 11
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acell 3*4.2906 Angstr
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rprim
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-0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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xred 0 0 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/11na.pspnc"
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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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#%% t80.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 20
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords = NC
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#%% description =
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#%% Test tphysel input, which convolutes a physical temperature (tphysel)
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#%% dependence with an artificial cold-smearing (Marzari) to further improve
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#%% k-point convergence. Physical T dependence should be preserved, while
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#%% k-point convergence is sped up.
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#%%<END TEST_INFO>
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