mirror of https://github.com/abinit/abinit.git
116 lines
4.2 KiB
Plaintext
116 lines
4.2 KiB
Plaintext
# Fake H crystal.
|
|
# Test orthorhombic spacegroups
|
|
|
|
ndtset 69
|
|
spgroup1 16 spgroupma1 3 natom1 4
|
|
spgroup2 17 spgroupma2 9 natom2 4
|
|
spgroup3 17 spgroupma3 10 natom3 4
|
|
spgroup4 18 spgroupma4 18 natom4 4
|
|
spgroup5 18 spgroupma5 19 natom5 4
|
|
spgroup6 19 spgroupma6 27 natom6 4
|
|
spgroup7 20 spgroupma7 33 natom7 4
|
|
spgroup8 20 spgroupma8 34 natom8 4
|
|
spgroup9 21 spgroupma9 40 natom9 4
|
|
spgroup10 21 spgroupma10 41 natom10 4
|
|
spgroup11 22 spgroupma11 47 natom11 4
|
|
spgroup12 23 spgroupma12 51 natom12 4
|
|
spgroup13 24 spgroupma13 55 natom13 4
|
|
spgroup14 25 spgroupma14 59 natom14 4
|
|
spgroup15 25 spgroupma15 60 natom15 4
|
|
spgroup16 26 spgroupma16 68 natom16 4
|
|
spgroup17 26 spgroupma17 69 natom17 4
|
|
spgroup18 26 spgroupma18 70 natom18 4
|
|
spgroup19 27 spgroupma19 80 natom19 4
|
|
spgroup20 27 spgroupma20 81 natom20 4
|
|
spgroup21 28 spgroupma21 89 natom21 4
|
|
spgroup22 28 spgroupma22 90 natom22 4
|
|
spgroup23 28 spgroupma23 91 natom23 4
|
|
spgroup24 29 spgroupma24 101 natom24 4
|
|
spgroup25 29 spgroupma25 102 natom25 4
|
|
spgroup26 29 spgroupma26 103 natom26 4
|
|
spgroup27 30 spgroupma27 113 natom27 4
|
|
spgroup28 30 spgroupma28 114 natom28 4
|
|
spgroup29 30 spgroupma29 115 natom29 4
|
|
spgroup30 31 spgroupma30 125 natom30 4
|
|
spgroup31 31 spgroupma31 126 natom31 4
|
|
spgroup32 31 spgroupma32 127 natom32 4
|
|
spgroup33 32 spgroupma33 137 natom33 4
|
|
spgroup34 32 spgroupma34 138 natom34 4
|
|
spgroup35 33 spgroupma35 146 natom35 4
|
|
spgroup36 33 spgroupma36 147 natom36 4
|
|
spgroup37 33 spgroupma37 148 natom37 4
|
|
spgroup38 34 spgroupma38 158 natom38 4
|
|
spgroup39 34 spgroupma39 159 natom39 4
|
|
spgroup40 35 spgroupma40 167 natom40 4
|
|
spgroup41 35 spgroupma41 168 natom41 4
|
|
spgroup42 36 spgroupma42 174 natom42 4
|
|
spgroup43 36 spgroupma43 175 natom43 4
|
|
spgroup44 36 spgroupma44 176 natom44 4
|
|
spgroup45 37 spgroupma45 182 natom45 4
|
|
spgroup46 37 spgroupma46 183 natom46 4
|
|
spgroup47 38 spgroupma47 189 natom47 4
|
|
spgroup48 38 spgroupma48 190 natom48 4
|
|
spgroup49 38 spgroupma49 191 natom49 4
|
|
spgroup50 39 spgroupma50 197 natom50 4
|
|
spgroup51 39 spgroupma51 198 natom51 4
|
|
spgroup52 39 spgroupma52 199 natom52 4
|
|
spgroup53 40 spgroupma53 205 natom53 4
|
|
spgroup54 40 spgroupma54 206 natom54 4
|
|
spgroup55 40 spgroupma55 207 natom55 4
|
|
spgroup56 41 spgroupma56 213 natom56 4
|
|
spgroup57 41 spgroupma57 214 natom57 4
|
|
spgroup58 41 spgroupma58 215 natom58 4
|
|
spgroup59 42 spgroupma59 221 natom59 4
|
|
spgroup60 42 spgroupma60 222 natom60 4
|
|
spgroup61 43 spgroupma61 226 natom61 4
|
|
spgroup62 43 spgroupma62 227 natom62 4
|
|
spgroup63 44 spgroupma63 231 natom63 4
|
|
spgroup64 44 spgroupma64 232 natom64 4
|
|
spgroup65 45 spgroupma65 237 natom65 4
|
|
spgroup66 45 spgroupma66 238 natom66 4
|
|
spgroup67 46 spgroupma67 243 natom67 4
|
|
spgroup68 46 spgroupma68 244 natom68 4
|
|
spgroup69 46 spgroupma69 245 natom69 4
|
|
|
|
|
|
# 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 8 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 =
|
|
#%% t21.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
|
|
#%% orthorhombic space groups (part I : spgroup 16 to 46)
|
|
#%%<END TEST_INFO>
|