Init ecut in AbinitInput.__init__ if hints are available

abipy/abio/inputs.py

@@ -455,6 +455,12 @@ def __init__(self, structure, pseudos,
 
         self._pseudos = ord_pseudos
 
+        # Init ecut from hints if available.
+        try:
+            self.set_cutoffs_for_accuracy("normal")
+        except self.Error:
+            pass
+
     def enforce_znucl_and_typat(self, znucl, typat):
         """
         These arrays are used to enforce a particular value of `znucl` and `typat` when writing the Abinit input file

abipy/dfpt/qha_general_stress.py

@@ -6,7 +6,7 @@
 
 import numpy as np
 import os
-import abc
+#import abc
 import math
 import abipy.core.abinit_units as abu
 

abipy/examples/flows/run_qha_2d.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 r"""
 Flow for quasi-harmonic calculations under development
-=====================================================
+======================================================
 Warning: This code is still under development.
 """
 import sys
@@ -45,10 +45,7 @@ def build_flow(options):
 
     # Use NC PBE pseudos from pseudodojo v0.4
     from abipy.flowtk.psrepos import get_oncvpsp_pseudos
-    pseudos = get_oncvpsp_pseudos(xc_name="PBE", version="0.4", accuracy="standard").get_pseudos_for_structure(structure)
-
-    #ecut = max(p.hint_for_accuracy("normal").ecut for p in pseudos)
-    #print(ecut)
+    pseudos = get_oncvpsp_pseudos(xc_name="PBEsol", version="0.4")
 
     # Select k-mesh for electrons and q-mesh for phonons.
     #ngkpt = [6, 6, 4]; ngqpt = [1, 1, 1]
@@ -59,18 +56,14 @@ def build_flow(options):
     #with_quad = not structure.has_zero_dynamical_quadrupoles
 
     scf_input = abilab.AbinitInput(structure, pseudos)
-    #scf_input.set_cutoffs_for_accuracy("standard")
 
-    # Set other important variables (consistent with tutorial)
-    # All the other DFPT runs will inherit these parameters.
+    # Set other important variables
     scf_input.set_vars(
+        nband=scf_input.num_valence_electrons // 2,
         nline=10,
         nbdbuf=0,
         nstep=100,
-        ecut=42.0,
         ecutsm=1.0,
-        occopt=1,
-        nband=26,
         #tolvrs=1.0e-18,      # SCF stopping criterion (modify default)
         tolvrs=1.0e-6,      # SCF stopping criterion (modify default)
     )

abipy/examples/flows/run_qha_vzsisa.py

@@ -28,7 +28,7 @@ def build_flow(options):
 
     # Get NC pseudos from pseudodojo.
     from abipy.flowtk.psrepos import get_oncvpsp_pseudos
-    pseudos = get_oncvpsp_pseudos(xc_name="PBE", version="0.4")
+    pseudos = get_oncvpsp_pseudos(xc_name="PBEsol", version="0.4")
 
     # Select k-mesh for electrons and q-mesh for phonons.
     ngkpt = [2, 2, 2]; ngqpt = [1, 1, 1]
@@ -48,13 +48,11 @@ def build_flow(options):
     # Set other important variables
     # All the other DFPT runs will inherit these parameters.
     scf_input.set_vars(
-        nband=4,
+        nband=scf_input.num_valence_electrons // 2,
         nline=10,
         nbdbuf=0,
         nstep=100,
-        ecut=8.0,
         ecutsm=1.0,
-        occopt=1,
         tolvrs=1.0e-18,   # SCF stopping criterion (modify default)
     )
 

abipy/examples/flows/run_qha_zsisa.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 r"""
 Flow for quasi-harmonic calculations under development
-=====================================================
+======================================================
 Warning: This code is still under development.
 """
 import sys
@@ -47,10 +47,7 @@ def build_flow(options):
 
     # Use NC PBE pseudos from pseudodojo v0.4
     from abipy.flowtk.psrepos import get_oncvpsp_pseudos
-    pseudos = get_oncvpsp_pseudos(xc_name="PBE", version="0.4", accuracy="standard").get_pseudos_for_structure(structure)
-
-    #ecut = max(p.hint_for_accuracy("normal").ecut for p in pseudos)
-    #print(ecut)
+    pseudos = get_oncvpsp_pseudos(xc_name="PBEsol", version="0.4")
 
     # Select k-mesh for electrons and q-mesh for phonons.
     #ngkpt = [6, 6, 4]; ngqpt = [1, 1, 1]
@@ -59,30 +56,23 @@ def build_flow(options):
     with_becs = False
     with_quad = False
     #with_quad = not structure.has_zero_dynamical_quadrupoles
-    eps = 0.005
 
     scf_input = abilab.AbinitInput(structure, pseudos)
-    #scf_input.set_cutoffs_for_accuracy("standard")
 
-    # Set other important variables (consistent with tutorial)
-    # All the other DFPT runs will inherit these parameters.
+    # Set other important variables
     scf_input.set_vars(
+        nband=scf_input.num_valence_electrons // 2,
         nline=10,
         nbdbuf=0,
         nstep=100,
-        #ecut=42.0,
-        ecut=12.0,
         ecutsm=1.0,
-        occopt=1,
-        #nband=26,
-        nband=4,
         #tolvrs=1.0e-18,      # SCF stopping criterion (modify default)
         tolvrs=1.0e-6,      # SCF stopping criterion (modify default)
     )
 
-    #scf_input.set_scf_nband_semicond()
     scf_input.set_kmesh(ngkpt=ngkpt, shiftk=[0, 0, 0])
 
+    eps = 0.005
     return ZsisaFlow.from_scf_input(options.workdir, scf_input, eps, ngqpt,
                                     with_becs, with_quad, edos_ngkpt=None)
 

abipy/flowtk/vzsisa.py

@@ -41,8 +41,8 @@ def from_scf_input(cls,
         Args:
             workdir: Working directory of the flow.
             scf_input: |AbinitInput| for GS-SCF run used as template to generate other inputs.
-            bo_vol_scales: List of scaling factors for the BO volumes.
-            ph_vol_scales: List of scaling factors for the BO volumes.
+            bo_vol_scales: List of volumetric scaling factors for the BO terms
+            ph_vol_scales: List of volumetric scaling factors for phonons.
             ngqpt: Three integers defining the q-mesh for phonon calculation.
             with_becs: Activate calculation of Electric field and Born effective charges.
             with_quad: Activate calculation of dynamical quadrupoles. Require `with_becs`