mirror of https://github.com/abinit/abinit.git
78 lines
2.0 KiB
Plaintext
78 lines
2.0 KiB
Plaintext
# -------------------------------------
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# - Input file for Abinit -
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# - Testing PAW -
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# - Oxygen , 1 atom, 1k-point -
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# - FJ, MT 02/2003 -
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# -------------------------------------
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# 1-Datasets:
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# -----------
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ndtset 6
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ecut1 08. pawecutdg1 34.0
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ecut2 10. pawecutdg2 34.0
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ecut3 12. pawecutdg3 34.0
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ecut4 14. pawecutdg4 34.0
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ecut5 16. pawecutdg5 34.0
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ecut6 18. pawecutdg6 34.0
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# 2-PAW options:
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# --------------
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pawoptmix 1
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pawmixdg 1
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# 3-Parameters governing the convergence:
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# ---------------------------------------
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nband 6 nline 5 ntime 5 nstep 30
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toldfe 1.d-8
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# 4-Options for the choice of calculation:
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# ----------------------------------------
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so_psp 1
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ixc 2 occopt 7 tsmear 0.02
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optcell 0 ionmov 0
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diemac 1.0d0 diemix 1.0/3.0
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# 5-Options for output:
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# ---------------------
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prtdos 0 prtwf 0 enunit 2
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# 6-Definition of the unit cell:
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# ------------------------------
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acell 3.0d0 3.5d0 4.0d0
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rprim 1.4 0.0 0.0
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0.0 1.4 0.0
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0.0 0.0 1.4
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xred 0.00 0.00 0.00
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natom 1 ntypat 1 typat 1 znucl 8.
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nsym 0
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# 7-Definition of special K-points:
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# ---------------------------------
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kptopt 0
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nkpt 1 kptnrm 1 istwfk 1
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kpt 0 0 0 wtk 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "8o.paw"
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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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#%% t06.abo, tolnlines = 1, tolabs = 1.1e-06, tolrel = 5.0e-04, 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 = Unknown
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#%% keywords = PAW
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#%% description =
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#%% O in orthorhombic structure. 1 k point, low ecut. Experimental PAW pseudopotential.
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#%% The aim of this test is to mesure the convergence of
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#%% the total energy versus the variable 'ecut'.
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#%% 6 datasets are performed with ecut varying from 8 Ha to 18 Ha
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#%% Cut-off for the fine grid (used to transfer data from spherical
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#%% meshes to FFt meshes) remain constant.
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#%% topics = PAW
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#%%<END TEST_INFO>
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