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Modified input of eigenvalues and Fermi weights
In the new version of VASP LOCPROJ contains the eigenvalues and Fermi weights. Also, during a charge self-consistency calculation the file EIGENVAL is not written at intermediate iterations. It is, thus, preferential to use LOCPROJ to get the named data. At the moment, EIGENVAL will still be used if it is complete but in the future this dependence should be removed completely.
This commit is contained in:
Oleg E. Peil
parent
3e63c0f0f5
commit
41b3b63744
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@ -36,7 +36,7 @@ class ElectronicStructure:
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self.kmesh = {'nktot': self.nktot}
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self.kmesh['kpoints'] = vasp_data.kpoints.kpts
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self.kmesh['kweights'] = vasp_data.eigenval.kwghts
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self.kmesh['kweights'] = vasp_data.kpoints.kwghts
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try:
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self.kmesh['ntet'] = vasp_data.kpoints.ntet
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self.kmesh['itet'] = vasp_data.kpoints.itet
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@ -51,34 +51,40 @@ class ElectronicStructure:
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# Note that the number of spin-components of projectors might be different from those
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# of bands in case of non-collinear calculations
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self.nspin = vasp_data.eigenval.ispin
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self.nspin = vasp_data.plocar.nspin
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self.nc_flag = vasp_data.doscar.ncdij == 4
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self.nband = vasp_data.eigenval.nband
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self.nband = vasp_data.plocar.nband
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self.eigvals = vasp_data.eigenval.eigs
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# Check that the number of k-points is the same in all files
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_, ns_plo, nk_plo, nb_plo = vasp_data.plocar.plo.shape
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assert nk_plo == self.nktot, "PLOCAR is inconsistent with IBZKPT (number of k-points)"
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if not vasp_data.eigenval.eigs is None:
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print "eigvals from EIGENVAL"
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self.eigvals = vasp_data.eigenval.eigs
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self.ferw = vasp_data.eigenval.ferw.transpose((2, 0, 1))
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nk_eig = vasp_data.eigenval.nktot
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assert nk_eig == self.nktot, "PLOCAR is inconsistent with EIGENVAL (number of k-points)"
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# Check that the number of band is the same in PROJCAR and EIGENVAL
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assert nb_plo == self.nband, "PLOCAR is inconsistent with EIGENVAL (number of bands)"
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else:
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print "eigvals from LOCPROJ"
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self.eigvals = vasp_data.plocar.eigs
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self.ferw = vasp_data.plocar.ferw.transpose((2, 0, 1))
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# For later use it is more convenient to use a different order of indices
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# [see ProjectorGroup.orthogonalization()]
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self.proj_raw = vasp_data.plocar.plo
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self.proj_params = vasp_data.plocar.proj_params
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self.ferw = vasp_data.eigenval.ferw.transpose((2, 0, 1))
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# Not needed any more since PROJCAR contains projectors only for a subset of sites
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# Check that the number of atoms is the same in PLOCAR and POSCAR
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# natom_plo = vasp_data.plocar.params['nion']
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# assert natom_plo == self.natom, "PLOCAR is inconsistent with POSCAR (number of atoms)"
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# Check that the number of k-points is the same in all files
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_, ns_plo, nk_plo, nb_plo = vasp_data.plocar.plo.shape
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assert nk_plo == self.nktot, "PLOCAR is inconsistent with IBZKPT (number of k-points)"
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nk_eig = vasp_data.eigenval.nktot
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assert nk_eig == self.nktot, "PLOCAR is inconsistent with EIGENVAL (number of k-points)"
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# Check that the number of band is the same in PROJCAR and EIGENVAL
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assert nb_plo == self.nband, "PLOCAR is inconsistent with EIGENVAL (number of bands)"
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def debug_density_matrix(self):
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"""
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Calculate and output the density and overlap matrix out of projectors defined in el_struct.
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@ -53,7 +53,13 @@ class VaspData:
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self.plocar.from_file(vasp_dir)
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self.poscar.from_file(vasp_dir)
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self.kpoints.from_file(vasp_dir)
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self.eigenval.from_file(vasp_dir)
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try:
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self.eigenval.from_file(vasp_dir)
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except (IOError, StopIteration):
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self.eigenval.eigs = None
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self.eigenval.ferw = None
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print "!!! WARNING !!!: Error reading from EIGENVAL, trying LOCPROJ"
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pass
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self.doscar.from_file(vasp_dir)
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################################################################################
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@ -196,9 +202,9 @@ class Plocar:
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with open(locproj_filename, 'rt') as f:
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line = f.readline()
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line = line.split("#")[0]
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nspin, nk, nband, nproj = map(int, line.split())
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self.nspin, nk, self.nband, nproj = map(int, line.split())
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plo = np.zeros((nproj, nspin, nk, nband), dtype=np.complex128)
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plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128)
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proj_params = [{} for i in xrange(nproj)]
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iproj_site = 0
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@ -225,16 +231,23 @@ class Plocar:
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assert ip == nproj, "Number of projectors in the header is wrong in LOCPROJ"
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# TODO: one can read eigenvalues and Fermi weights from lines starting with "orbital"
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# at the moment we ignore them
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self.eigs = np.zeros((nk, self.nband, self.nspin))
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self.ferw = np.zeros((nk, self.nband, self.nspin))
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patt = re.compile("^orbital")
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for ispin in xrange(nspin):
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for ispin in xrange(self.nspin):
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for ik in xrange(nk):
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for ib in xrange(nband):
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for ib in xrange(self.nband):
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line = ""
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while not line:
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line = f.readline().strip()
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sline = line.split()
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isp_, ik_, ib_ = map(int, sline[1:4])
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assert isp_ == ispin + 1 and ik_ == ik + 1 and ib_ == ib + 1, "Inconsistency in reading LOCPROJ"
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self.eigs[ik, ib, ispin] = float(sline[4])
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self.ferw[ik, ib, ispin] = float(sline[5])
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for ip in xrange(nproj):
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line = ""
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while not line or not re.match(patt, line) is None:
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line = f.readline().strip()
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line = f.readline()
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sline = line.split()
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ctmp = complex(float(sline[1]), float(sline[2]))
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plo[ip, ispin, ik, ib] = ctmp
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@ -432,12 +445,17 @@ class Kpoints:
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print " {0:>26} {1:d}".format("Total number of k-points:", self.nktot)
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self.kpts = np.zeros((self.nktot, 3))
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self.kwghts = np.zeros((self.nktot))
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# Skip comment line
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line = ibz_file.next()
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for ik in xrange(self.nktot):
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line = ibz_file.next()
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self.kpts[ik, :] = map(float, line.strip().split()[:3])
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sline = line.strip().split()
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self.kpts[ik, :] = map(float, sline[:3])
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self.kwghts[ik] = float(sline[3])
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self.kwghts /= self.nktot
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# Attempt to read tetrahedra
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# Skip comment line ("Tetrahedra")
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@ -481,6 +499,10 @@ class Eigenval:
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"""
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Class containing Kohn-Sham-eigenvalues data from VASP (EIGENVAL file).
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"""
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def __init__(self):
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self.eigs = None
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self.ferw = None
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def from_file(self, vasp_dir='./', eig_filename='EIGENVAL'):
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"""
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Reads eigenvalues from EIGENVAL. Note that the file also
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