mirror of https://github.com/abinit/abinit.git
104 lines
3.6 KiB
Plaintext
104 lines
3.6 KiB
Plaintext
# Fake H crystal.
|
|
# Test tetragonal spacegroups
|
|
|
|
ndtset 56
|
|
|
|
spgroup1 75 spgroupma1 3 natom1 4
|
|
spgroup2 76 spgroupma2 9 natom2 4
|
|
spgroup3 77 spgroupma3 15 natom3 4
|
|
spgroup4 78 spgroupma4 21 natom4 4
|
|
spgroup5 79 spgroupma5 27 natom5 4
|
|
spgroup6 80 spgroupma6 31 natom6 4
|
|
spgroup7 81 spgroupma7 35 natom7 4
|
|
spgroup8 82 spgroupma8 41 natom8 4
|
|
spgroup9 83 spgroupma9 45 natom9 8
|
|
spgroup10 83 spgroupma10 46 natom10 8
|
|
spgroup11 83 spgroupma11 47 natom11 8
|
|
spgroup12 84 spgroupma12 53 natom12 8
|
|
spgroup13 84 spgroupma13 54 natom13 8
|
|
spgroup14 84 spgroupma14 55 natom14 8
|
|
spgroup15 85 spgroupma15 61 natom15 8
|
|
spgroup16 85 spgroupma16 62 natom16 8
|
|
spgroup17 85 spgroupma17 63 natom17 8
|
|
spgroup18 86 spgroupma18 69 natom18 8
|
|
spgroup19 86 spgroupma19 70 natom19 8
|
|
spgroup20 86 spgroupma20 71 natom20 8
|
|
spgroup21 87 spgroupma21 77 natom21 8
|
|
spgroup22 87 spgroupma22 78 natom22 8
|
|
spgroup23 87 spgroupma23 79 natom23 8
|
|
spgroup24 88 spgroupma24 83 natom24 8
|
|
spgroup25 88 spgroupma25 84 natom25 8
|
|
spgroup26 88 spgroupma26 85 natom26 8
|
|
spgroup27 89 spgroupma27 89 natom27 8
|
|
spgroup28 89 spgroupma28 90 natom28 8
|
|
spgroup29 89 spgroupma29 91 natom29 8
|
|
spgroup30 90 spgroupma30 97 natom30 8
|
|
spgroup31 90 spgroupma31 98 natom31 8
|
|
spgroup32 90 spgroupma32 99 natom32 8
|
|
spgroup33 91 spgroupma33 105 natom33 8
|
|
spgroup34 91 spgroupma34 106 natom34 8
|
|
spgroup35 91 spgroupma35 107 natom35 8
|
|
spgroup36 92 spgroupma36 113 natom36 8
|
|
spgroup37 92 spgroupma37 114 natom37 8
|
|
spgroup38 92 spgroupma38 115 natom38 8
|
|
spgroup39 93 spgroupma39 121 natom39 8
|
|
spgroup40 93 spgroupma40 122 natom40 8
|
|
spgroup41 93 spgroupma41 123 natom41 8
|
|
spgroup42 94 spgroupma42 129 natom42 8
|
|
spgroup43 94 spgroupma43 130 natom43 8
|
|
spgroup44 94 spgroupma44 131 natom44 8
|
|
spgroup45 95 spgroupma45 137 natom45 8
|
|
spgroup46 95 spgroupma46 138 natom46 8
|
|
spgroup47 95 spgroupma47 139 natom47 8
|
|
spgroup48 96 spgroupma48 145 natom48 8
|
|
spgroup49 96 spgroupma49 146 natom49 8
|
|
spgroup50 96 spgroupma50 147 natom50 8
|
|
spgroup51 97 spgroupma51 153 natom51 8
|
|
spgroup52 97 spgroupma52 154 natom52 8
|
|
spgroup53 97 spgroupma53 155 natom53 8
|
|
spgroup54 98 spgroupma54 159 natom54 8
|
|
spgroup55 98 spgroupma55 160 natom55 8
|
|
spgroup56 98 spgroupma56 161 natom56 8
|
|
|
|
|
|
# Common data
|
|
prtvol -1 # stop in abinit (main program), before call driver.
|
|
brvltt -1 # important to reduce the conventional cell to primitive,
|
|
# and allow the recognition of space group
|
|
acell 7 7 9
|
|
angdeg 90 90 90
|
|
ntypat 1
|
|
znucl 1
|
|
natrd 1
|
|
xred 0.17 0.15 0.11
|
|
nsppol 2
|
|
spinat 0.0 0.0 1.0
|
|
occopt 7
|
|
typat 1
|
|
ecut 1
|
|
kptopt 0
|
|
nkpt 1
|
|
nline 1
|
|
nstep 1
|
|
toldfe 1.0d-6
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "01h.bare"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t24.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% H based fake crystals : magnetic groups, Shubnikov type III
|
|
#%% Test the generation and recognition of the
|
|
#%% tetragonal space groups (part I : spgroup 75 to 98)
|
|
#%%<END TEST_INFO>
|