Merge pull request #324 from phonopy/SergeevGregory-wien2k-support

Merge PR-323

example/Si-wien2k/README.md

@@ -0,0 +1,32 @@
+This is the example of silicon calculation. The Wien2k calculation was made to
+obtain forces with 2x2x2 k-point mesh for the supercell, PBE, and the lattice
+parameters in Si.struct.
+
+`phono3py_disp.yaml` is generated by
+
+```
+% phono3py --wien2k -d --dim 2 2 2 -c Si.struct
+```
+
+To create `fc3.hdf5` and `fc2.hdf5`,
+
+```
+% phono3py-load
+```
+
+Using 11x11x11 sampling mesh, lattice thermal conductivity is calculated by
+
+```
+% phono3py-load --mesh 11 11 11 --br --ts 300
+```
+
+`kappa-m111111.hdf5` is written as the result. The lattice thermal conductivity
+is calculated as 119.1 W/m-K at 300 K. This becomes, with 19x19x19 sampling
+mesh, 128.1 W/m-K.
+
+The .scf files for supercells are found in `supercell_out.zip`. If phono3py
+is properly installed, the following command should work.
+
+```
+% phono3py --cf3 supercell_out/Si.structS-{00001..00111}/Si.structS-{00001..00111}.scf
+```

example/Si-wien2k/Si.struct

@@ -0,0 +1,53 @@
+Si
+P   LATTICE,NONEQUIV.ATOMS:  8
+MODE OF CALC=RELA unit=ang
+ 10.329744 10.329744 10.329744 90.000000 90.000000 90.000000
+ATOM  -1: X=0.87500000 Y=0.87500000 Z=0.87500000
+          MULT= 1          ISPLIT= 8
+SiSi1      NPT=  781  R0=0.00010000 RMT=    2.1100   Z: 14.000
+LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
+                     0.0000000 1.0000000 0.0000000
+                     0.0000000 0.0000000 1.0000000
+ATOM   2: X=0.87500000 Y=0.37500000 Z=0.37500000
+          MULT= 1          ISPLIT= 8
+SiSi2      NPT=  781  R0=0.00010000 RMT=    2.1100   Z: 14.000
+LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+ATOM   3: X=0.37500000 Y=0.87500000 Z=0.37500000
+          MULT= 1          ISPLIT= 8
+SiSi3      NPT=  781  R0=0.00010000 RMT=    2.1100   Z: 14.000
+LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+ATOM   4: X=0.37500000 Y=0.37500000 Z=0.87500000
+          MULT= 1          ISPLIT= 8
+SiSi4      NPT=  781  R0=0.00010000 RMT=    2.1100   Z: 14.000
+LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+ATOM   5: X=0.12500000 Y=0.12500000 Z=0.12500000
+          MULT= 1          ISPLIT= 8
+SiSi5      NPT=  781  R0=0.00010000 RMT=    2.1100   Z: 14.000
+LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+ATOM   6: X=0.12500000 Y=0.62500000 Z=0.62500000
+          MULT= 1          ISPLIT= 8
+SiSi6      NPT=  781  R0=0.00010000 RMT=    2.1100   Z: 14.000
+LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+ATOM   7: X=0.62500000 Y=0.12500000 Z=0.62500000
+          MULT= 1          ISPLIT= 8
+SiSi7      NPT=  781  R0=0.00010000 RMT=    2.1100   Z: 14.000
+LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+ATOM   8: X=0.62500000 Y=0.62500000 Z=0.12500000
+          MULT= 1          ISPLIT= 8
+SiSi8      NPT=  781  R0=0.00010000 RMT=    2.1100   Z: 14.000
+LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+                     0.0000000 0.0000000 0.0000000
+   0      NUMBER OF SYMMETRY OPERATIONS