Addition of two tests for diamond.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12533 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce 2016-06-22 16:48:23 +00:00
parent b02cb46b86
commit fd0e49b026
2 changed files with 82 additions and 4 deletions

View File

@ -4,13 +4,13 @@
amass(1) = 12.01078
outdir = './'
iverbosity = 0
iverbosity = 3
elph = .true.
epbwrite = .true.
epbread = .false.
etf_mem = .false.
etf_mem = .true.
epwwrite = .true.
epwread = .false.
@ -30,12 +30,16 @@
tshuffle2 = .true.
tphases = .false.
elecselfen = .true.
nest_fn = .true.
phonselfen = .false.
a2f = .false.
specfun = .true.
wmin_specfun = -4
wmax_specfun = 1
nw_specfun = 20
parallel_k = .true.
parallel_q = .false.

View File

@ -0,0 +1,74 @@
--
&inputepw
prefix = 'diam'
amass(1) = 12.01078
outdir = './'
iverbosity = 3
elph = .true.
epbwrite = .false.
epbread = .false.
etf_mem = .true.
epwwrite = .false.
epwread = .true.
nbndsub = 4
nbndskip = 0
wannierize = .false.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'
elinterp = .true.
phinterp = .true.
tshuffle2 = .true.
elecselfen = .true.
nest_fn = .true.
phonselfen = .false.
a2f = .false.
specfun = .true.
wmin_specfun = -4
wmax_specfun = 1
nw_specfun = 20
parallel_k = .false.
parallel_q = .true.
fsthick = 15 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 1.0 ! eV
dvscf_dir = './save/'
filukk = './diam.ukk'
nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 6
nqf2 = 6
nqf3 = 6
nk1 = 3
nk2 = 3
nk3 = 3
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000 0.0740741
-0.333333333333 0.333333333333 -0.333333333333 0.5925926
0.000000000000 0.666666666667 0.000000000000 0.4444444
0.666666666667 0.000000000000 0.666666666667 0.8888889