mirror of https://github.com/abinit/abinit.git
83 lines
1.9 KiB
Plaintext
83 lines
1.9 KiB
Plaintext
# Taken from v1/t78. Used to check the XML output
|
|
# v1/t78:
|
|
# Si in diamond structure; 2 special points; low ecut.
|
|
# Cell optimisation, very low cut-off, still meaningfull.
|
|
|
|
ecut 2.0
|
|
|
|
acell 3*10.40d0
|
|
dilatmx 1.01
|
|
ecutsm 0.5
|
|
intxc 1
|
|
ionmov 2 ntime 4
|
|
optcell 1
|
|
strfact 100.
|
|
|
|
diemac 12.0d0
|
|
enunit 2
|
|
kptopt 0
|
|
|
|
kpt 1 1 1 1 2 2 kptnrm 4
|
|
natom 2 nband 4
|
|
nkpt 2
|
|
nline 3 nstep 10
|
|
nsym 24 ntypat 1
|
|
occopt 1
|
|
rprim 0 .5 .5 .5 0 .5 .5 .5 0
|
|
symrel
|
|
1 0 0 0 1 0 0 0 1
|
|
0 1 -1 1 0 -1 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0
|
|
0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 0 -1 0 1 -1
|
|
0 -1 0 1 -1 0 0 -1 1
|
|
-1 0 1 -1 1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0
|
|
0 0 -1 0 1 -1 1 0 -1
|
|
1 -1 0 0 -1 1 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1
|
|
1 0 -1 0 1 -1 0 0 -1
|
|
0 1 0 1 0 0 0 0 1
|
|
-1 0 1 -1 0 0 -1 1 0
|
|
0 -1 0 0 -1 1 1 -1 0
|
|
-1 1 0 -1 0 1 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1
|
|
0 0 1 0 1 0 1 0 0
|
|
0 -1 1 1 -1 0 0 -1 0
|
|
-1 0 0 -1 1 0 -1 0 1
|
|
1 0 0 0 0 1 0 1 0
|
|
0 1 -1 0 0 -1 1 0 -1
|
|
tnons 72*0.0
|
|
toldfe 1.0d-10
|
|
tolmxf 1.0d-4
|
|
typat 1 1
|
|
wtk 1 3
|
|
xred 3*0.00d0 3*0.25d0
|
|
znucl 14
|
|
|
|
prtxml 1
|
|
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/14si.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t79.abo, tolnlines = 0, tolabs = 1.000e-09, tolrel = 1.000e-10, fld_options = -medium;
|
|
#%% t79o_LOG.xml, tolnlines = 0, tolabs = 1.000e-09, tolrel = 1.000e-10, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords = NC, XML
|
|
#%% description =
|
|
#%% Make a simple geometry relaxation and validate the XML output (testing prtxml).
|
|
#%% topics = GeoOpt
|
|
#%%<END TEST_INFO>
|