Updated to use results.tag

This gives more decimal places of accuracy than detailed.out and
should be a more stable file format in the long term.

doc/dftb+.rst

@@ -11,12 +11,13 @@ DFTB+ phonon band structures are created as follows:
 1) Create a DFTB+ input file dftb_in.hsd that is set up to perform a
    single-point energy and force calculation for a structure which is named
    ``geo.gen``. The dftb_in.hsd file should turn on force evaluation by setting
-   ``CalculateForces = Yes`` in its analysis.
+   ``CalculateForces = Yes`` in its analysis block, and write the tagged results
+   by enabling ``WriteResultsTag = Yes`` in its options.
 
 2) Generate the the required set of structures and the ``disp.yaml`` file by
    issuing the command ::
 
-   % phonopy -d --dim="2 2 2" --dftb+
+   % phonopy -d --dim="4 4 4" --dftb+
 
    This example builds 2 x 2 x 2 supercell files. The undistorted supercell is
    stored in ``geo.genS``, while the required displacements are stored in files
@@ -28,18 +29,19 @@ DFTB+ phonon band structures are created as follows:
 
 3) Create the ``FORCE_SETS`` file with the command ::
 
-     % phonopy -f disp-*/detailed.out --dftb+  ...
+     % phonopy -f disp-*/results.tag --dftb+  ...
 
-   To run this command, the ``disp.yaml`` file has to be located in the current
-   directory because the atomic displacements are written into the FORCE_SETS
-   file.
+   Where the location of all of the ``results.tag`` files is given on the
+   command line. To run this command, the ``disp.yaml`` file has to be located
+   in the current directory, because the atomic displacements are written into
+   the FORCE_SETS file.
 
 4) Create a ``band.conf`` file to specify the path in the Brillouin zone you are
    interested in (see the phonopy documentation). Then post-process the phonopy
    data, either in the settings file (DIM) or by providing the dimensions of the
    the supercell repeat on the command line ::
 
-   % phonopy -p band.conf --dim="2 2 2" --dftb+
+   % phonopy -p band.conf --dim="4 4 4" --dftb+
 
 
 5) Create a band structure in gnuplot format ::

example/diamond-dftb/dftb_in.hsd

@@ -1,38 +1,47 @@
+# Input for DFTB+ diamond primitive cell example, see
+# https://www.dftbplus.org/ for details of code useage
+
 Geometry = GenFormat {
-<<< geo.genS-001
+    # geometry input file
+    <<< geo.genS-001
 }
 
 Hamiltonian = DFTB {
-  SCC = No
-  MaxAngularMomentum = {
-    C = "p"
-  }
-  SlaterKosterFiles = Type2FileNames {
-    Separator = "-"
-    Suffix = ".skf"
-  }
-  KPointsAndWeights = SupercellFolding {
-   6 0 0
-   0 6 0
-   0 0 6
-   0.5 0.5 0.5
-  }
+    
+    SCC = No # non-self-consistent, as diamond
+    
+    MaxAngularMomentum = {
+        C = "p" # s and p functions, read parameter file for details
+    }
+
+    # location of Slater-Koster parameter data
+    SlaterKosterFiles = Type2FileNames {
+        Separator = "-"
+        Suffix = ".skf"
+    }
+
+    # Example for a fairly large supercell, so not many k-points
+    KPointsAndWeights = SupercellFolding {
+        2 0 0
+        0 2 0
+        0 0 2
+        0.5 0.5 0.5
+    }
+    
 }
 
 Options = {
-  WriteAutotestTag = Yes
+    # Required options for storing data needed by phonopy
+    WriteResultsTag = Yes
 }
 
 ParserOptions = {
-  ParserVersion = 6
+    # input parser version for DFTB+ 18.2, but this is backward
+    # compatible
+    ParserVersion = 6
 }
 
 Analysis = {
-  CalculateForces = Yes
-}
-
-Parallel {
-  # Allow OMP threads explicitely to test for hybrid parallelisation with
-  # MPI-binary. (Check the manual before using this in production runs!)
-  UseOmpThreads = Yes
+    # required option for phonopy
+    CalculateForces = Yes
 }

phonopy/interface/dftbp.py

@@ -7,7 +7,7 @@ from phonopy.interface.vasp import (get_scaled_positions_lines, check_forces,
                                     get_drift_forces)
 
 def parse_set_of_forces(num_atoms, forces_filenames, verbose=True):
-    hook = 'Total Forces'
+    hook = 'forces              :real:2:'
     is_parsed = True
     force_sets = []
     for i, filename in enumerate(forces_filenames):