Added an example on LuNiO3

The example allows one to get an idea of how to define projectors
in case of a complex system with several atoms per unit cell.

python/vasp/examples/lunio3/INCAR

@@ -0,0 +1,39 @@
+ADDGRID = TRUE
+ALGO = NORMAL
+EDIFF = 0.00001
+EDIFFG = -0.01
+EMAX = 13.0
+EMIN = -3.0
+ENCUT = 500
+IBRION = -1
+ICHARG = 11
+ISIF = 2
+ISMEAR = -5
+ISPIN = 1
+ISYM = -1
+LASPH = FALSE
+LCHARG = TRUE
+LDAU = FALSE
+LDAUJ = 0 0 0 0 0
+LDAUL = 0 2 0 0 0
+LDAUTYPE = 2
+LDAUU = 0 6.2 0 0 0
+LMAXMIX = 6
+LORBIT = 0
+LREAL = Auto
+ROPT = 1e-3 1e-3 1e-3
+LWAVE = FALSE
+NEDOS = 1001
+NELM = 100
+NELMDL = -9
+NELMIN = 5
+NPAR = 4
+NSIM = 1
+NSW = 0
+POTIM = 0.1
+PREC = Accurate
+SIGMA = 0.05
+SMASS = 0.5
+SYMPREC = 1.0e-12
+
+LOCPROJ = 5 6 7 8 : d : Hy

python/vasp/examples/lunio3/KPOINTS

@@ -0,0 +1,4 @@
+Automatic kpoint scheme
+0
+Gamma
+5 5 3

python/vasp/examples/lunio3/POSCAR

@@ -0,0 +1,28 @@
+LuNiO3, exp. low-T
+1.0
+        5.1234998703         0.0000000000         0.0000000000
+        0.0000000000         5.5089001656         0.0000000000
+       -0.0166880521         0.0000000000         7.3551808822
+   Lu   Ni    O
+    4    4   12
+Direct
+     0.977199972         0.077000000         0.252999991
+     0.022800028         0.922999978         0.746999979
+     0.522800028         0.577000022         0.247000009
+     0.477199972         0.423000008         0.753000021
+     0.500000000         0.000000000         0.000000000
+     0.000000000         0.500000000         0.500000000
+     0.500000000         0.000000000         0.500000000
+     0.000000000         0.500000000         0.000000000
+     0.110100001         0.462700009         0.244100004
+     0.889899969         0.537299991         0.755900025
+     0.389899999         0.962700009         0.255899996
+     0.610100031         0.037299991         0.744099975
+     0.693300009         0.313699991         0.053900000
+     0.306699991         0.686300039         0.946099997
+     0.806699991         0.813699961         0.446099997
+     0.193300009         0.186300009         0.553900003
+     0.185100004         0.201600000         0.943799973
+     0.814899981         0.798399985         0.056200027
+     0.314899981         0.701600015         0.556200027
+     0.685100019         0.298399985         0.443799973

python/vasp/examples/lunio3/plo.cfg

@@ -0,0 +1,12 @@
+[General]
+DOSMESH = 401
+
+[Shell 1]
+EWINDOW = -8.6 2.7
+#EWINDOW = -0.6 2.7
+LSHELL = 2
+IONS = 5..8
+NORMION = True
+TRANSFILE = rotations
+#TRANSFILE = rot_dz2_dx2
+NORMALIZE = True

python/vasp/examples/lunio3/rot_dz2_dx2

@@ -0,0 +1,18 @@
+# Rotations to the local frames
+
+#  Atom  1, Euler angles: 44.57639968  16.85783381 -11.27701880
+  0.02793493813  -0.09400347991   0.87385177595  -0.47142545676   0.06726141074
+ -0.87830274777  -0.28356545426   0.00107688253   0.06072810673   0.38011294872
+
+#  Atom  2, Euler angles: 47.67919913  16.85783423  11.27702026
+ -0.02793494291   0.09400349403   0.87385176987  -0.47142546468   0.06726141256
+ -0.84565748799  -0.27808790765  -0.00680142052  -0.08187952499  -0.44808482755
+
+#  Atom  3, Euler angles:-133.92682764  17.32502138 165.73386489
+  0.03668336697   0.12133769713   0.86698007031   0.47720500874   0.06747170631
+ -0.85519672598   0.29102955535  -0.00287628125  -0.06301365234   0.42421853379
+
+#  Atom  4, Euler angles:-135.60182669  17.32502172 -165.73386378
+ -0.03668337098  -0.12133770845   0.86698006522   0.47720501465   0.06747170748
+ -0.84809293709   0.29001625337   0.00161325481   0.06758002057  -0.43824568573
+

python/vasp/examples/lunio3/rotations

@@ -0,0 +1,30 @@
+# Rotations to the local frames
+
+#  Atom  1, Euler angles: 44.57639968  16.85783381 -11.27701880
+  0.38045444863   0.05847209742   0.07282374934   0.27130935338   0.87916060116
+ -0.26548421431   0.78270891327   0.33738843326   0.43922773606  -0.10066245585
+  0.02793493813  -0.09400347991   0.87385177595  -0.47142545676   0.06726141074
+  0.11214484811  -0.54286439359   0.34241445738   0.71241867354  -0.26064104853
+ -0.87830274777  -0.28356545426   0.00107688253   0.06072810673   0.38011294872
+
+#  Atom  2, Euler angles: 47.67919913  16.85783423  11.27702026
+ -0.44835779602  -0.08059449489   0.07251344244   0.26569233153   0.84653954413
+ -0.10160916307   0.51163832768   0.35542791179   0.72915358208  -0.26440093208
+ -0.02793494291   0.09400349403   0.87385176987  -0.47142546468   0.06726141256
+  0.26969226294  -0.80346823694   0.32365046757   0.41084840677  -0.09032628101
+ -0.84565748799  -0.27808790765  -0.00680142052  -0.08187952499  -0.44808482755
+
+#  Atom  3, Euler angles:-133.92682764  17.32502138 165.73386489
+  0.42474364412  -0.05919623743   0.07674521204  -0.27806951500   0.85608186496
+  0.27929719729   0.78784591591  -0.35463192502   0.41101628718   0.08120158747
+  0.03668336697   0.12133769713   0.86698007031   0.47720500874   0.06747170631
+ -0.09422739956  -0.52571244938  -0.34158989281   0.72252862625   0.27571062205
+ -0.85519672598   0.29102955535  -0.00287628125  -0.06301365234   0.42421853379
+
+#  Atom  4, Euler angles:-135.60182669  17.32502172 -165.73386378
+ -0.43875616246   0.06397634469   0.07678214913  -0.27699516110   0.84898659561
+  0.09192658044   0.51921347838  -0.34449569877   0.72588538389   0.27636930122
+ -0.03668337098  -0.12133770845   0.86698006522   0.47720501465   0.06747170748
+ -0.28006291089  -0.79214400488  -0.35180986204   0.40505852046   0.07893071297
+ -0.84809293709   0.29001625337   0.00161325481   0.06758002057  -0.43824568573
+

python/vasp/examples/lunio3/run_plovasp.sh

@@ -0,0 +1,2 @@
+PLOVASP_PATH=/path/to/triqs1.2/applications/dft_tools/dev_src
+PYTHONPATH=$PLOVASP_PATH/python:$PLOVASP_PATH/c:$PYTHONPATH pytriqs $PLOVASP_PATH/python/vasp/main.py $@