diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py
index 6196e25cd7eb1692e6162a6910519a7501d2062b..7df6ce814e7109ffed12e0ff260496e262df5b30 100644
--- a/parser/parser-vasp/parser_vasprun.py
+++ b/parser/parser-vasp/parser_vasprun.py
@@ -13,11 +13,12 @@ from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
import numpy as np
import setup_paths
from nomadcore.unit_conversion.unit_conversion import convert_unit_function
+from nomadcore.unit_conversion.unit_conversion import convert_unit
import ase.geometry
import ase.data
from math import pi
-eV2J = convert_unit_function("eV","J")
+eV2J = convert_unit_function("eV", "J")
eV2JV = np.vectorize(eV2J)
def crystal_structure_from_cell(cell, eps=1e-4):
@@ -237,6 +238,7 @@ class VasprunContext(object):
self.ebMinE = None
self.eFermi = None
self.cell = None
+ self.angstrom_cell = None
sectionMap = {
"modeling": ["section_run", "section_method"],
@@ -386,8 +388,9 @@ class VasprunContext(object):
if cellEl.tag == "varray":
name = cellEl.attrib.get("name", None)
if name == "basis":
- conv = convert_unit_function("angstrom","m")
+ conv = convert_unit_function("angstrom", "m")
self.cell = getVector(cellEl, lambda x: conv(float(x)))
+ self.angstrom_cell = np.array(getVector(cellEl))
backend.addArrayValues("simulation_cell", np.asarray(self.cell))
backend.addArrayValues("configuration_periodic_dimensions", np.ones(3, dtype=bool))
elif name =="rec_basis":
@@ -467,8 +470,8 @@ class VasprunContext(object):
ebMinE[ispin] = ebMinK
self.vbTopE = vbTopE
self.ebMinE = ebMinE
- backend.addValue("energy_reference_highest_occupied", vbTopE)
- backend.addValue("energy_reference_lowest_unoccupied", ebMinE)
+ backend.addArrayValues("energy_reference_highest_occupied", np.array(vbTopE))
+ backend.addArrayValues("energy_reference_lowest_unoccupied", np.array(ebMinE))
if self.bands:
divisions = int(self.bands['divisions'])
backend.openNonOverlappingSection("section_k_band")
@@ -573,6 +576,7 @@ class VasprunContext(object):
atomTypes = []
labels = []
atomTypesDesc = []
+ backend = parser.backend
for el in element:
if el.tag == "atoms":
nAtoms = int(el.text.strip())
@@ -653,8 +657,8 @@ class VasprunContext(object):
self.labels = np.asarray(labels)
def incarOutTag(self, el):
- backend = parser.backend
- metaEnv = parser.backend.metaInfoEnv()
+ backend = self.parser.backend
+ metaEnv = self.parser.backend.metaInfoEnv()
if (el.tag != "i"):
backend.pwarn("unexpected tag %s %s %r in incar" % (el.tag, el.attrib, el.text))
else:
@@ -731,7 +735,7 @@ class VasprunContext(object):
if el.attrib.get("name") == "efermi":
self.eFermi = eV2J(float(el.text.strip()))
backend.addValue("dos_fermi_energy", self.eFermi)
- backend.addValue("energy_reference_fermi", [self.eFermi]*self.ispin)
+ backend.addArrayValues("energy_reference_fermi", np.array([self.eFermi]*self.ispin))
else:
backend.pwarn("unexpected tag %s %s in dos" % (el.tag, el.attrib))
elif el.tag == "total":
@@ -750,9 +754,22 @@ class VasprunContext(object):
dosA = np.asarray(dosL)
if len(dosA.shape) != 3:
raise Exception("unexpected shape %s (%s) for total dos (ragged arrays?)" % (dosA.shape), dosA.dtype)
- dosE = eV2JV(dosA[:,:,0])
- dosI = dosA[:,:,2]
- dosV = dosA[:,:,1]
+ dosE = eV2JV(dosA[0, :, 0])
+ dosI = dosA[:, :, 2]
+ dosV = dosA[:, :, 1]
+
+ # Convert the DOS values to SI. VASP uses the
+ # following units in the output: states/eV/cell
+ # volume in angstrom^3
+ ev_per_joule = convert_unit(1, "eV", "J")
+ a = self.angstrom_cell[0, :]
+ b = self.angstrom_cell[1, :]
+ c = self.angstrom_cell[2, :]
+ cell_volume = np.dot(a, np.cross(b, c))
+ cell_volume_per_m_cubed = convert_unit(cell_volume, "angstrom^3", "m^3")
+ dosV = dosV * ev_per_joule * cell_volume_per_m_cubed
+ dosI = dosI * ev_per_joule * cell_volume_per_m_cubed
+
if self.vbTopE:
eRef = max(self.vbTopE)
else:
diff --git a/regtests/dos/vasprun.xml.static b/regtests/dos/vasprun.xml.static
new file mode 100644
index 0000000000000000000000000000000000000000..3d844f1eaf2015994e2cdb09925619860546a07f
--- /dev/null
+++ b/regtests/dos/vasprun.xml.static
@@ -0,0 +1,221616 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<modeling>
+ <generator>
+ <i name="program" type="string">vasp</i>
+ <i name="version" type="string">4.6.35 </i>
+ <i name="subversion" type="string">3Apr08 complex parallel</i>
+ <i name="platform" type="string">LinuxIFC</i>
+ <i name="date" type="string">2013 04 21</i>
+ <i name="time" type="string">17:11:13</i>
+ </generator>
+ <incar>
+ <i type="string" name="SYSTEM">Mg_pv.A2</i>
+ <i type="string" name="PREC">high</i>
+ <i type="string" name="ALGO">Normal</i>
+ <i type="int" name="ISPIN"> 1</i>
+ <i type="int" name="NELM"> 120</i>
+ <i type="int" name="NELMIN"> 2</i>
+ <i name="EDIFF"> 0.00000100</i>
+ <i type="int" name="IBRION"> 2</i>
+ <i type="int" name="NSW"> 0</i>
+ <i type="int" name="ISIF"> 2</i>
+ <i type="int" name="ISYM"> 2</i>
+ <i name="ENMAX"> 512.24180000</i>
+ <i type="int" name="NBANDS"> 37</i>
+ <i type="int" name="NEDOS"> 5000</i>
+ <v name="RWIGS"> 1.05800000</v>
+ <i type="logical" name="LREAL"> F </i>
+ <i type="logical" name="LPLANE"> T </i>
+ <i name="EMIN"> -30.00000000</i>
+ <i name="EMAX"> 45.00000000</i>
+ <i type="int" name="ISMEAR"> -5</i>
+ <i name="SIGMA"> 0.05000000</i>
+ <i type="int" name="NSIM"> 4</i>
+ <i type="logical" name="LWAVE"> F </i>
+ <i type="logical" name="LCHARG"> T </i>
+ <i type="logical" name="LORBIT"> F </i>
+ <i type="logical" name="LELF"> T </i>
+ <i type="logical" name="LSCALU"> F </i>
+ </incar>
+ <kpoints>
+ <generation param="Monkhorst-Pack">
+ <v type="int" name="divisions"> 32 32 32</v>
+ <v name="usershift"> 0.00000000 0.00000000 0.00000000 </v>
+ <v name="genvec1"> 0.03125000 0.00000000 0.00000000 </v>
+ <v name="genvec2"> 0.00000000 0.03125000 0.00000000 </v>
+ <v name="genvec3"> 0.00000000 0.00000000 0.03125000 </v>
+ <v name="shift"> 0.50000000 0.50000000 0.50000000 </v>
+ </generation>
+ <varray name="kpointlist" >
+ <v> 0.01562500 0.01562500 0.01562500 </v>
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+ <r> 56.3026 0.0000</r>
+ <r> 56.3026 0.0000</r>
+ </set>
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+ </set>
+ </array>
+ </eigenvalues>
+ <array>
+ <dimension dim="1">ion</dimension>
+ <dimension dim="2">band</dimension>
+ <dimension dim="3">kpoint</dimension>
+ <dimension dim="4">spin</dimension>
+ <field> s</field>
+ <field> py</field>
+ <field> pz</field>
+ <field> px</field>
+ <field>dxy</field>
+ <field>dyz</field>
+ <field>dz2</field>
+ <field>dxz</field>
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