mirror of https://github.com/abinit/abinit.git
74 lines
1.3 KiB
Plaintext
74 lines
1.3 KiB
Plaintext
# N atom
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ndtset 3
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#DATASET 1 : SC run
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prtden1 1
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occopt1 2
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occ1 1.0 1.0 1.0 1.0
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1.0 0.0 0.0 0.0
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kptopt1 0
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kpt1 3*0.25d0
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tolwfr1 1.0d-9
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#DATASET 2 : NSC run, using the symmetries => in the IZB
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kptopt2 1
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ngkpt2 4 4 4
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iscf2 -2
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getwfk2 1
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getden2 1
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tolwfr2 1.0d-9
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#DATASET 3 : NSC run in the full BZ, used to compute the Berry phase
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berryopt3 1
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nberry3 2
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bdberry3 1 4 1 1
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kberry3 1 0 0
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0 0 1
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kptopt3 3
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ngkpt3 4 4 4
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iscf3 -2
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getwfk3 2
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getden3 1
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tolwfr3 1.0d-9
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xred 0.00 0.0 0.02
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chksymtnons 0
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shiftk 0.5 0.5 0.5
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acell 3*9
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ecut 5
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znucl 7.0
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diemac 1.0d0
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diemix 0.5d0
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enunit 2
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intxc 1
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natom 1
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nband 4 4
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nbdbuf 0
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nstep 50
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nsppol 2 spinmagntarget 1.0d0
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ntypat 1
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rprim 1 0 0 0 1 0 0 0 1
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#tsmear is relatively small
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# tsmear 0.02
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typat 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/7n.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 = tsv2_81.abo, tolnlines=0, tolabs=0.0, tolrel=0.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC
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#%% description =
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#%% 81. Nitrogen atom in a big box, spin-polarized.
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#%% Compute Berry phase for atom at different positions.
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#%%<END TEST_INFO>
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