Update documentation

aiida-phonopy · Nov 6, 2017 · 18efddc · 18efddc
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commit 18efddc
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Showing 5 changed files with 29 additions and 17 deletions.
diff --git a/docs/install.rst b/docs/install.rst
@@ -8,7 +8,7 @@ Use setup.py to install the plugin::
 
 or PIP::
 
-   pip intall -e aiida-phonopy
+   pip intall aiida-phonopy --user
 
 Requirements
 ------------

diff --git a/workchains/generate_inputs.py b/workchains/generate_inputs.py
@@ -87,26 +87,45 @@ def generate_qe_params(structure, machine, settings, pressure=0.0, type=None):
     # Parameters
     parameters = dict(settings.dict.parameters)
 
+    parameters['CONTROL'] = {'calculation': 'scf'}
+    parameters['ELECTRONS'] = {'conv_thr': 1.e-8}
+
     if type == 'optimize':
         parameters['CONTROL'].update({'calculation': 'vc-relax'})
         parameters['CELL'] = {'press': pressure,
-                                 'press_conv_thr': 1.e-3,
+                              'press_conv_thr': 1.e-3,
                                  'cell_dynamics': 'bfgs',  # Quasi-Newton algorithm
-                                 'cell_dofree': 'all'}  # Degrees of movement
-        parameters['IONS'] = {'ion_dynamics': 'bfgs'}
+                              #   'cell_dofree': 'all'
+                              }  # Degrees of movement
+        parameters['IONS'] = {'ion_dynamics': 'bfgs',
+                              'ion_nstepe': 10}
+
+        parameters['CONTROL'].update({'tstress': True,
+                                      'tprnfor': True,
+                                      'etot_conv_thr': 1.e-8,
+                                      'forc_conv_thr': 1.e-8})
+
+    if type == 'forces':
+        parameters['CONTROL'].update({'calculation': 'scf',
+                                      'tstress': True,
+                                      'tprnfor': True,
+                                      'etot_conv_thr': 1.e-8,
+                                      'forc_conv_thr': 1.e-8
+                                      })
 
         parameters['CONTROL'].update({'tstress': True,
-                                     'tprnfor': True,
-                                     'etot_conv_thr': 1.e-8,
-                                     'forc_conv_thr': 1.e-8})
+                                      'tprnfor': True})
 
     if type == 'born_charges':
+        parameters['CONTROL'].update({'calculation': 'scf',
+                                      'tstress': True,
+                                      'tprnfor': True
+                                      })
         parameters['INPUTPH'] = {'epsil': True,
                                  'zeu': True}  # Degrees of movement
 
     inputs.parameters = ParameterData(dict=parameters)
 
-
     # Kpoints
     kpoints = KpointsData()
     kpoints.set_cell_from_structure(structure)

diff --git a/workchains/launcher/launch_gruneisen_gan.py b/workchains/launcher/launch_gruneisen_gan.py
@@ -103,9 +103,6 @@
 # QE SPECIFIC
 if code_to_use == 'QE':
     parameters_dict = {
-        'CONTROL': {'calculation': 'scf',
-                    'tstress': True,  #  Important that this stays to get stress
-                    'tprnfor': True,},
         'SYSTEM': {'ecutwfc': 30.,
                    'ecutrho': 200.,},
         'ELECTRONS': {'conv_thr': 1.e-6,}

diff --git a/workchains/launcher/launch_optimize_gan.py b/workchains/launcher/launch_optimize_gan.py
@@ -96,14 +96,12 @@
 # QE SPECIFIC
 if False:
     parameters_dict = {
-        'CONTROL': {'calculation': 'scf',
-                    'tstress': True,  #  Important that this stays to get stress
-                    'tprnfor': True,},
         'SYSTEM': {'ecutwfc': 30.,
                    'ecutrho': 200.,},
         'ELECTRONS': {'conv_thr': 1.e-6,}
     }
 
+
     # Kpoints
     #kpoints_mesh = 2
     #kpoints = KpointsData()

diff --git a/workchains/launcher/launch_phonon_gan.py b/workchains/launcher/launch_phonon_gan.py
@@ -93,14 +93,12 @@
 # QE SPECIFIC
 if False:
     parameters_dict = {
-        'CONTROL': {'calculation': 'scf',
-                    'tstress': True,  #  Important that this stays to get stress
-                    'tprnfor': True,},
         'SYSTEM': {'ecutwfc': 30.,
                    'ecutrho': 200.,},
         'ELECTRONS': {'conv_thr': 1.e-6,}
     }
 
+
     # Kpoints
     #kpoints_mesh = 2
     #kpoints = KpointsData()